Isolated CuO plaquettes, clusters and chains: Calculation with, , , ,

Phase

ΔB

ΔE

ΔA

Ds

Dq

Dt

Dt/Dq

Dt/Ds

f(Δ)

f(Δ)/f(R)

Ligands

equat.

axial

Cuprorivaite

12,590 12,501

15,760 15,446

18,530 18,414

3100 3051

1259 1250

1226 1241

0.974

0.395

0.979

0.956

oxygen

no

CuGeO3

12,570 12,439

13,970 14,209

13,970 14,324

2196 2299

1257 1244

1037 1026

0.825

0.472

0.909

1.081

oxygen

oxygen

Effenbergite

12,500 12,566

15,950 15,895

18,520 18,591

3139 3132

1250 1257

1139 1213

0.955

0.380

0.955

0.930

oxygen

no

Wesselite

12,480

12,566

16,050 15,895

18,520 18,591

3156 3132

1248 1257

1179 1213

0.945

0.374

0.944

0.920

oxygen

no

Dioptase black

12,330 12,324

14,960 15,057

17,930 17,850

2937 2940

1233 1232

1236 1218

1.003

0.421

1.019

1.013

oxygen

no

Cu6Ge6O18

12,100 12,123

14,723 14,845

17,700 17,606

2903 2904

1210 1212

1217 1198

1.006

0.419

1.020

1.017

oxygen

no

Ge-Dioptase

11,884 11,929

14,321 14,434

11,884 12,084

2046 2084

1188 1193

740 750

0.623

0.362

0.709

0.866

oxygen

H2O

Azurite (1)

11,806 12,070

16,484 14,162

16,484 15,014

2444

1181

1207

1048

0.770

0.317

0.809

1.024

OH/ oxygen

oxygen

Azurite (2)

11,550 11,589

12,770 12,924

11,300 11,669

1789

1858

1155 1159

829 848

0.718

0.464

0.808

1.067

OH/ oxygen

oxygen

Litidionite

11,723 11,794

14,700 14,465

13,900 13,917

2411 2397

1172 1179

851 866

0.726

0.353

0.786

0.915

oxygen

oxygen

Lammerite (1)

11,780 11,735

13,744 13,744

14,356 14,357

2331 2328

1178

1174

1006 1000

0.854

0.432

0.914

0.914

oxygen

oxygen

Lammerite (2)

11,280 11,231

12,400 12,425

10,200 10,279

1617 1639

1128 1123

746 745

0.662

0.461

0.754

1.023

oxygen

oxygen

Chalcanthite (1)

11,407 11,135

12,600 12,302

8900 8828

1442 1428

1141 1113

627 623

0.549

0.435

0.645

0.906

H2O

oxygen

Chalcanthite (2)

11,860 11,678

13,488 13,369

9735 98,108

1623 1643

1186 1168

648 648

0.547

0.399

0.644

0.875

H2O

oxygen

Dioptase green

11,508 11,491

14,398 14,094

10,700 10,325

1940 1847

1151 1149

588 587

0.511

0.303

0.619

0.801

oxygen

H2O

Conichalcite

11,400 11,119

12,195 11,922

8585 8449

1340 1339

1140 1141

645 658

0.566

0.481

0.661

0.940

OH

oxygen

Y2BaCuO5

10,700 13,200*)

14,700 14,571

2457 2435

1070 1073

974 966

0.911

0.397

0.936

0.904

oxygen

oxygen

10,732

13,205

Cuprates (undoped): Calculation with, , , ,

Phase

ΔB

ΔE

ΔA

Ds

Dq

Dt

Dt/Dq

Dt/Ds

f(Δ)

f(Δ)/f(R)

Ligands

equat.

axial

La2CuO4

14,516 14,308

17,097 16,833

13,710 13,664

2327 2313

1452 1431

880 883

0.606

0.378

0.697

0.788

oxygen

O?

CaCuO2

13,226 13,322

15,726 15,982

21,370 21,671

3410 3476

1323 1332

1546 1554

1.169

0.453

1.173

0.994

oxygen

no

Sr0.5Ca0.5CuO2

12,581 12,744

15,565 15,494

21,452 21,026

3491 3397

1258 1274

1498 1488

1.190

0.429

1.157

0.976

oxygen

no

NdBa2Cu3O6

12,258 12,372

14,113 13,741

15,968 15,940

2546 2473

1226 1237

1157 1210

0.944

0.454

1.000

1.072

oxygen

oxygen

CuO (tenorite)

12,170 12,254

14,230 14,520

16,670 16,878

2676 2735

1217 1225

1193 1188

0.981

0.446

1.023

1.027

oxygen

oxygen

Sr2CuO2Cl2

12,097 11,838

14,839 14,756

15,887 16,021

2661 2706

1210 1184

1048 1040

0.867

0.394

0.904

0.897

oxygen

Cl