Ceramics Subcommittee Agenda and Minutes

APPROVED MINUTES
Ceramic Subcommittee
Wednesday, 14 March 2001, 11:00 a.m. - 12:00 noon

ICDD Headquarters
Chairman - E. Antipov

1. Call to Order
The Meeting was called to order by E. Antipov with 39 people in attendance.
Proxies were received from G. Subbarao, X.L. Chen, A.C. Tas, V.G. Zubkov, D.E. Cox, Herbert, S.A. Gromilov, V.B. Nalbandyan.

2. Appointment of Minutes Secretary
P. Zavalij was appointed as the Minutes Secretary.

3. Approval of the Last Meeting Minutes

4. Board of Directors Liaison Report

5. Old Business

A. Ferroics
E. Antipov presented the report prepared by the task-group leader S. Ivanov.
The present state of art and the main directions of the work of the Ferroics Task Group were presented. About 60 e-mail messages (Questionnaire) were sent to world scientific centers connected with the study of ferroelectric materials (Attachment 1-1) and valuable comments have been received from the scientists listed in Attachment 1-2. Probable candidates to work in the "Ferroics" Task Group are listed in Attachment 1-3.
Important families of ferroics were selected from literature and listed in Attachment 1-4 together with their presence in the PDF Database. Similar analysis has been done for the perovskite-like ferroics (Attachment 1-5). This analysis allows selecting important ferroics absent in the database for subsequent recommendation to the GiA committee for preparation their XRD patterns.

B. Superconductors - W. Wong-Ng
W. Wong-Ng showed that there are many different important physical properties (Attachment 2-1) of High-Tc materials (Attachment 2-2) and initiated discussion about properties that may be included in the PDF pattern.
It was remarked that the majority of the listed properties from different sources have different values and they are determined by the way of material preparation. Finally only Tc (as characteristic of a phase, not material) should be included (E. Antipov).
Properties should be put separately (supplementary by extra charge) (C. Hubbard)
Current activity in this field was reported (Attachment 2-3)

C. Microwave materials - W. Wong-Ng
Current activity was reported (Attachment 3-1).

D. Questionnaire - E. Antipov
The questionnaire (Attachment 4-1) was sent to about 100 ICDD members. We would like to thank those who found the time to send the answers (Attachment 4-2). Their suggestions are presented in Attachment 4-3. Although not all of them can be implemented in the Database right now, some of them should be taken into account for the future development of the Database.

6. Technical presentation: Texture: measurement and effect on powder diffraction intensities.
M. Vandin presented the excellent report based on his experience of XRD studies of highly textured materials.

7. New Business

A. Battery materials P. Zavalij
The short report on battery materials was presented by P. Zavalij. He discussed the main properties, which could be included in the Database. The main classes of compounds used for battery materials are presented (Attachment 5-1).

B. Subfiles for RDB and Activity of the task group. - E. Antipov
E. Antipov suggested the activity of each task-group on selected class of inorganic materials with important physical properties according to the following scheme (e.g. for ferroics Task Group):
1) Creating subfile: "Ferroic materials"; select important ferroics already present in the PDF
2) Find and add information about important physical properties and structure.
For ferroics - DIELECTRIC PROPERTIES:
1. Temperature of phase transition
2. Dielectric permitivity
3. Spontaneous polarization
3) Revision of patterns quality for ferroic materials present in the PDF (mainly chemical part)
4) List of important ferroic compounds not present in the PDF for Grant-in-Aid Program
5) Problem of powder pattern duplication (calculated and experimental). It is very critical for ferroics. For example, for BaTiO3 it was found 28 records were found.

8. Motions

Motion 1
The Ceramic Subcommittee recommends to the Technical Committee that the ICDD creates a subfile "Battery Materials" (BM).

Motion 2
The Ceramic Subcommittee recommends to the Technical Committee a request for $1000.00 to support participation in the 10th International Meeting on Ferroelectricity for presentation of ICDD activity.

The motions passed unanimously.

9. Adjournment


Attachment 1-1
QUESTIONNAIRE

Family name:

First name:

Country:

Title of your position:

Institute (company):

Address for Correspondence (FAX, e-mail):

Your scientific interests (briefly):

Do you have ICDD Database in your laboratory?

How many years have you used ICDD Database?

Please, describe your point of view concerning the quality and completeness of powder diffraction patterns for ferroelectrics and related compounds presented in the POWDER DIFFRACTION FILE (PDF):

List of mistaken powder diffraction patterns:

List of new ferroelectrics for inclusion to PDF file:

Are you planning to participate in ICDD Grant-in-Aid Program?

Any suggestions:

All correspondence should be addressed to Dr. Sergey Ivanov
(e-mail: sergey@studsvik.uu.se or ivan@oc.nifhi.ac.ru)

Attachment 1-2
FERROELECTRICS AND RELATED MATERIALS

Information letter (about 60 e-mail messages were sent to world scientific centres connected with the study of ferroelectric materials)

The main questions:

  • the real quality of existing powder patterns in PDF Database for ferroelectric and related compounds;
  • creating of list of <hot> ferroelectric materials for including to Database;
  • publication of main conclusions of performed analysis in Ferroelectric Letters Journal.

Some comments were received from:

Prof. G. Taylor (USA), Prof. S. Lang (Israel),
Prof. K. Toyoda (Japan), Prof. R. Blinc (Slovenia),
Prof. J. Gonzalo (Spain), Prof. H. Schmid (Switzerland),
Prof. Yao Xi (China), Dr. Mahapatra (India)
Prof. V. Lemanov (Russia), Prof. J. Petzelt (Czech Rep.)

Piezoelectricity and Pyroelectricity Database (PPDB)
http://www.gbhap-us.com/c3/lit_guide
(about 8000 references)


Attachment 1-3
Task Group "Ferroelectrics and related materials" (possible candidates)

Sergey Ivanov
X-ray laboratory, Karpov Inst. of Phys. Chemistry
Ul. Vorontsovo Pole, 10 Moscow K-64, 103064, Russia

Ruyan Guo
Electrical Engineering & Material Research
The Pennsylvania State University
187 Materials Research Laboratory
University Park, PA 16802, USA

Brendan Kennedy
The University of Sydney
School of Chemistry F11
Sydney, NSW 2006, Australia

Nobuo Ishizawa
Tokyo Institute of Technology
Res. Lab. of Eng'g Materials
Nagatsuta 4259
Midori-Ku, Yokohama 227, Japan

Xim Bokhimi
Instituto de Fisica
UNAM, Mexico, D.F. 01000, Mexico

Raul Carbonio
Universidad Nacional de Cordoba
Ciudad Universitaria
Departamento de Fisica Quimica Cordoba, Argentina

Kiril Aleksandrov
Russian Academy of Science
L.V. Kirensky Institute of Physics
Krasnoyarsk 660036, Russia

Vladimir Nalbandyan
Chemistry Faculty, Rostov State University
Rostov-na-Donu 344090, Russia

Carlos de Oliveira Paiva Santos
Instituto de Quimica UNESP
Dept. De Fisico-Quimica
R. Prof. Fancisco Degni s/n
14800-900 Araraquara-SP, Brasil

Leonids Shebanovs
University of Latvia
Institute of Solid State Physics
8 Kengaraga St. Riga LV 1063, Latvia


Attachment 1-4

Ferroelectric and Related Substances
Oxides

Family Number of compounds ICDD PDF (v.47)
Perovskites >400 128
Tungsten-bronze type  136  61
Pyrochlore-type   >80 32
Bi4Ti3O12 family  60  23
Layer-structure oxides   56 29
Boracite-type family   37 29
Sr2Nb2O7 family   24 13
KTiOPO4 family   18 14
Mn3TeO6 family   13 10
Pb5Ge3O11 family   13 10
Gd2(MoO4)3 family 11  10
R3Sb5O12 family   9 8
LiNbO3 family  4
LiNaGe4O9 family  4
BaAl2O4 family  4
SrTeO3 family  1
Li2Ge7O15 family   3 2


Attachment 1-5

Ferroic Perovskites
Oxides

Family  Number of compounds ICDD PDF (v.47)
Perovskites  >400 128
Simple perovskite-type >30  23
Complex perovskite-type  >200  56
Solid solutions with simple perovskite-type oxides as end members  86(!)  21
Solid solutions with complex perovskite-type oxides as end members  49(!)  17
Ternary solid solutions  38(!)  11

(!) - more important for modern technical application

 
Attachment 2-1
Principal Properties

- Physical
Crystallography, grain size
density, porosity

- Mechanical
Elasticity (E, B, G, n), strength
Hardness, toughness, creep

-Thermal
Conductivity, diffusivity, expansion,
specific heat

- Superconductor
Tc, jc, Hc1, Hc2, resistivity,
thermopower, Hall effect,
susceptibility, irreversibility line

Attachment 2-2
Chemical families in HTS Version 1.0
Ba(K)-Bi-O
Ba(K,Cs)-Bi-O
Bi(Pb)-Sr(Ba)-Ca-Cu-O
Bi(Pb)-Sr(La)-Cu-O
Bi(Pb)-Sr(Nd)-Ca-Cu-O
Bi(Pb)-Sr-Ca(Er)-Cu-O
Bi(Pb)-Sr-Ca(Nd)-Cu-O
Bi(Pb)-Sr-Ca(Sb)-Cu-O
Bi(Pb)-Sr-Ca(Y)-Cu-O
Bi(Pb)-Sr-Ca(Yb)-Cu-O
Bi(Pb)-Sr-Ca-Cu(Fe)-O
Bi(Pb)-Sr-Ca-Cu(Zn)-O
Bi(Pb)-Sr-Ca-Cu-O
Bi(Pb)-Sr-Ca-Cu(Fe)-O:Ag
Bi(Pb)-Sr-Cu-O
Bi(Pb)-Sr-La-Cu-O
Bi(Pb,B)-Sr-Ca-Cu-O
Bi-Ca(Gd)-Cu-O
Bi-Ca(Pr)-Cu-O
Bi-Ca(Sm)-Cu-O
Bi-Sr(La)-Cu-O
Bi-Sr-Ca(Al)-Cu-O
Bi-Sr-Ca(Dy)-Cu-O
Bi-Sr-Ca(Eu)-Cu-O
Bi-Sr-Ca(Gd)-Cu-O
Bi-Sr-Ca(Ho)-Cu-O
Bi-Sr-Ca(Tm)-Cu-O
Bi-Sr-Ca(Y)-Cu-O
Bi-Sr-Ca(Y)-Cu-O:I
Bi-Sr-Ca-Cu(Co)-O
Bi-Sr-Ca-Cu(Fe)-O
Bi-Sr-Ca-Cu-O
Bi-Sr-Cu-O
Ca-La(Ba)-Cu-O
Ca-La(Sr)-Cu-O
Dy(Pr)-Ba-Cu-O
Dy-Ba(Sr)-Cu-O
Dy-Ba-Cu-O
Er-Ba-Cu-O
Eu-Ba-Cu-O
Gd(Pr)-Ba-Cu-O
Gd(Y)-Ba-Cu-O
Gd-Ba-Cu(Co)-O
Gd-Ba-Cu(Fe)-O
Gd-Ba-Cu(Ni)-O
Gd-Ba-Cu(Zn)-O
Gd-Ba-Cu-O
Gd-Ba-Sr-Cu-O
Hg(Pb)-Ba-Cu-O
Hg-Ba-Ca-Cu-O
Hg-Ba-Cu-O
Ho(Y)-Ba-Cu-O
Ho-Ba-Cu-O
La(Ba)-Cu-O
La(Ca)-Cu-O
La(Pb)-Cu-O
La(Sr)-Cu-O
La(Sr)-Pr-Cu-O
La-Ba(Ca)-Cu-O
La-Ba-Cu-O
La-Cu-O
Nd(Ce)-Cu-O
Nd(Ce,Sr)-Cu-O
Nd(Pr)-Ba-Cu-O
Nd-Ba-Cu-O
Pb(Hg)-Sr-Y(Ca)-Cu-O
Pb-Sr(La)-Cu-O
Pb-Sr-Y(Ca)-Cu-O
Sm(Pr)-Ba-Cu-O
Sr(Ca)-Cu-O
Sr(La)-Cu-O
Sr(Nd)-Cu-O
Tb-Sr-Cu(Mo)-O
Tl(Bi)-Sr-Ca-Cu-O
Tl(Hg)-Sr-Ca(Y)-Cu-O
Tl(Pb)-Sr(La)-Ca-Cu-O
Tl(Pb)-Sr-C-Cu-O
Tl(Pb)-Sr-Ca(Y)-Cu-O
Tl(Pb)-Sr-Ca-Cu-O
Tl(Pb)-Sr-Gd(Ce)-Cu-O
Tl-Ba(La)-Cu-O
Tl-Ba-Ca(Y)-Cu-O
Tl-Ba-Ca-Cu-O
Tl-Ba-Ca-Cu-O:Ag
Tl-Ba-Cu-O
Tl-Hg-Ba-Cu-O
Tl-Sr(Nd)-Cu-O
Tl-Sr(Pr)-Cu-O
Tl-Sr(Y)-Cu-O
Tl-Sr-Ca-Cu-O
Tm-Ba-Cu-O
Y(Ca)-Ba(La)-Cu-O
Y(Ca)-Ba-Cu(Al)-O
Y(Ca)-Ba-Cu(Co)-O
Y(Ca)-Ba-Cu(Hg)-O
Y(Ca)-Ba-Cu-O
Y(Ca)-Sr-Cu(Fe)-O
Y(Ca,Pr)-Ba-Cu-O
Y(Gd)-Ba-Cu-O
Y(Ho)-Ba-Cu-O
Y(Pr)-Ba-Cu-O
Y-Ba(La)-Cu-O
Y-Ba(Sr)-Cu-O
Y-Ba(Zr)-Cu-O
Y-Ba-Cu(Al)-O
Y-Ba-Cu(Co)-O
Y-Ba-Cu(Fe)-O
Y-Ba-Cu(Ga)-O
Y-Ba-Cu(Mn)-O
Y-Ba-Cu(Ni)-O
Y-Ba-Cu(Ti)-O
Y-Ba-Cu(V)-O
Y-Ba-Cu(W)-O
Y-Ba-Cu(Zn)-O
Y-Ba-Cu-O
Y-Ba-Cu-O:Ag
Y-Ba-Cu-O:Ag,Y211
Y-Ba-Cu-O:Br
Y-Ba-Cu-O:CeO2
Y-Ba-Cu-O:HfO2
Y-Ba-Cu-O:Y211
Y-Ba-Cu-O:Zr
Y-Sr-Cu(Co)-O
Y-Sr-Cu(Fe)-O
Y-Sr-Cu(Ga)-O
Y-Sr-Cu(Ge)-O
Y-Sr-Cu(Mo)-O
Y-Sr-Cu(Re)-O
Y-Sr-Cu(Ti)-O
Y-Sr-Cu(V)-O
Y-Sr-Cu(W)-O
Yb(Ca)-Ba(Sr)-Cu-O
Yb-Ba(Sr)-Cu-O
Yb-Ba-Cu-O


Attachment 2-3
Superconducting Task Group
W. Wong-Ng, J. Kaduk

1. Sr-R-Cu-O systems
SrR2CuO5 (R =Ho, Dy)
Sr2-xR1+xCu2Oz

2. Sr-R-M-Cu-O (2112) (R - lanthanides)
Sr2RGaCu2O5
Sr2RAlCu2O5
Sr2RFeCu2O5

3. Ba2-x(Nd,Yb)1+xCu3Oz phases


Attachment 3-1
Microwave Materials
Terrell Vanderah, Winnie Wong-Ng,
R.S. Roth, J. Chan, J. Loezos, W. Ayala, J.A. Kaduk

(1) Samples/patterns prepared

SrO-Nb2O5-TiO2
Sr2Nb10O27
Sr4Nb2O9 TiNb24O62
SrO-Ta2O5
SrTa4O11
SrTa2O6
CaO-Al2O3-Nb2O5
Ca2AlNbO6
Ca3Nb2O8
AlNb11O29 Ca4Nb2O9
SrO-Al2O3-Nb2O5
Sr4AlNbO8
Sr5.6Al0.6Nb9.4O30 AlNb49O124
BaO-Al2O3-Nb2O5
Ba6-xAl1-xNb9+xO30
BaO-Nb2O5
x=0.25
(5 phases from 25% to 47.5%)

Other phases
Ba2RzrO5.5 (substrate materials, R = lanthanides)

(2) Add subfile marks to PDF patterns
- Set 51

Attachment 4-1
Questionnaire

  1.  Professional experience and current scientific interests.
  2. Your estimation of the current state of the PDF Database for ceramic materials of you interest (if any).
  3. Your suggestions for the improvement of the PDF Database for ceramic materials of your interest.
  4. How would you like to participate in this work?
  5. Could you recommend any specialists as possible experts to work in a particular material group?
  6. Any new ideas and comments.
  7. Would you like to take part in the work of the Ceramic Subcommittee of the ICDD?


Attachment 4-2
Geography

Questionnaire was sent to ~ 100 ICDD members

The answers were received from the following members

China X.L. Chen
Czech Republic V. Valvoda
Germany H. Pöllmann
Japan N. Ishizawa
Russia S. Kirik
V. Zubkov
V. Nalbandyan
N. Serebryanaya
Singapore G.V. Subba Rao
Turkey C. Tas
USA J. Dann
J. Johnson
Th. Siegrist
M.S. Whittingham
P. Zavalij
D. Cox
Th. Blanton
G. McCarthy
W. Wong-Ng
Venezuela  R. Vargas

 
Attachment 4-3
Suggestions

  1. Characterization of compounds should be extended with other physical and chemical properties and tied with phase diagrams at least for alloys and ceramics (P. Zavalij, T. Blanton, N. Serebryanaya, X.L. Chen, V. Valvoda)
  2. Change PDF format for d-spacing and its variation. In this case there will be no need in many patterns with variable composition (like oxygen content in 123 phase). For compounds with constant composition variation equals 0 (V. Nalbandyan)
  3. Include literature references on important physical properties (S. Kirik)
  4. Initialize studies on diffraction patterns under high pressure, low and high temperatures (N. Serebryanaya)
  5. Checking I0/Ic by Rietveld simulation (V. Zubkov)
  6. Simultaneous presentation of I observed and I calculated when available. Important for studies if thin films and textured materials (V. Valvoda)
  7. Make the RDB of industrially important materials (J. Johnson)

Who would like to work in Ceramic Subcommittee

X.L. Chen, China Material research
V. Nalbandyan 
Russia  Ionic conductors
N. Serebryanaya  Russia  Materials under high pressure
G.V. Subba Rao  Singapore  Ionic conductors, Battery materials,
R. Vargas  Venezuela  Ceramics, catalysts
M.S. Whittingham  USA  Battery and electronic materials
P. Zavalij  USA  Battery materials
V. Zubkov  Russia  Clusters
C. Tas  Turkey  Bioceramics, Battery materials

Attachment 5-1
Battery Materials

Subfile?
Properties?

  • lX - capacity, LixMOn
    x > 0.5
  • V - voltage:
    V - 2.5 - 4.0 cathode
    = 0.5v anode
  • Cyclability: 100 - 1000
  • Delta - minimal 
Li-batteries
Cathode Materials:

V2O5, V6O13
MnO2, spinel, layered
CoO2

SnO, others
Anode Materials:

C graphite
Li
New?