Crystal Structure and Magnetic Susceptibility of Ce8Pd24Sb.

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Jun 1, 1995 - Office of Naval Research. Chemistry Program. 800 N. Quincy St. ... Scientific Officer: Dr. John Pazik. Technical Report No. 23. "Crystal Structure ...
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REPORT DOCUMENTATION PAGE

'.GE.NCY VSE ONLY

...- = *•? ~.dr.vR2 = 0.0412 0.00648(1) 1.29 and-1.17 eVÄ3

Table 2. Atomic co-ordinates and isotropic displacement parameters (in pm2) for Ce8Pd24Sb. Atom Wyckoff site Cel Pdl Pd2 Pd3 Sbl

8g 12Ä 6e 6/ la

x

y

0.25140(3) 0.25140(3) 0.26675(7) 1/2 0.31118(11) 0 0.25552(8) 1/2

0

o

z

0.25140(3) 0 0 1/2 0

«-"eq

82(2) 101(2) 128(2) 92(2) 194(4)

Ueq is defined as one third of the trace of the orthogonalized Utj tensor.

Table 3. Interatomic distances (Ä) in the structure of Ce8Pd24Sb. All distances less than 4.5Ä are shown. Standard deviations are typically 0.001Ä or less. Cel:

Sbl:

3Pdl 6Pd3 3Pd2 1 Sbl 3 Cel 3 Cel

2.975 2.994 3.050 3.684 4.207 4.254

6Pd2 2.633 8 Cel 3.684

Pdl:

4 Pdl 4Pd3 4 Cel 1 Pdl 4Pd3

2.925 2.927 2.975 4.137 4.232

Pd2:

1 Sbl 4Pd3 4 Cel 1 Pd2 4 Pd2 4Pd3

2.633 2.765 3.050 3.195 3.724 4.247

Pd3:

2 Pd2 2Pd3 2 Pdl 4 Cel 2 Pd3 1 Pd3 2 Pdl

2.765 2.791 2.927 2.994 3.192 3.947 4.232

Table 4. Comparison of observed and calculated powder diffraction intensities for Ce8Pd24Sb. hkl

dobs.(Ä)

dcalc.(Ä)

220 300 22 1 3 1 0 222 320 32 1 400 4 10 322 330 4 1 1 420 332 43 2 5 20 440 522 44 1 600 442 620 540 62 1 443 622 630 542 444 632 700

2.9844 2.8139

2.9858 2.8150 2.8150 2.6705 2.4379 2.3422 2.2570 2.1112 2.0482 2.0482 1.9905 1.9905 1.8884 1.8005 1.5682 1.5682 1.4929 1.4701 1.4701 1.4075 1.4075 1.3353 1.3189 1.3189 1.3189 1.2731 1.2589 1.2589 1.2189 1.2064 1.2064

2.6690 2.4369 2.3404 2.2568 2.1106 2.0474 1.9899 1.8885 1.8007 1.5677 1.4927 1.4696 1.4079 1.3347 1.3185 1.2727 1.2584 1.2186 1.2063

W(%) 7 3 1 100 7 4 48 8 2 1 2 1 40 1 1 2 2 27 3 9 3

Icalc(%)

4.7 2.6 0.4 1.7 100 6.3 3.3 55 0.9 6.3 1.7 0.6 0.9 3.0 1.2 0.4 31 0.4 1.0 0.2 1.3 3.0 1.3 1.2 0.3 30 2.2 1.2 9.3 5.0 0.3

Figure Captions

Fig. 1. Crystal structure of Ce8Pd24Sb [19]. Palladium to palladium connections are shown to emphasize distortions in the structure. In order of decreasing size, circles represent: Ce (white), Sb (black) and Pd (gray).

Fig. 2. Distorted (a) and undistorted (b) sub-cells of Ce8Pd24Sb. Atom designations are as indicated in Fig. 1.

Fig. 3. Inverse magnetic susceptibility as a function of temperature from 3K to 320K for Ce8Pd24Sb. Data from 3K to 50K is shown inset.

white = Ce

figure 1

gray = Pd

black = Sb

t 4.207Ä

Pd(l)

t 4.254Ä

I

figure 2a

Pd(2)

Pd(3)

4.207A

figure 2b

3

E c x

figure 3

Table '

h

k

1.

Observed and calculated structure factors for

I 10Fo 10FC 10s

0 0 1 104 96 22 0 1 1 111 107 17 111 93 40 28 0 0 2 201 142 21 0 1 2 212 207 10 1 1 2 105 84 105 0 2 2 1786 1709 47 1 2 2 327 330 9 2 2 21085610852 106 0 0 3 1723 1674 42 0 1 3 712 713 6 1 1 3 362 366 6 0 2 3 1595 1581 19 1 2 3 836 830 8 2 2 3 1833 1847 30 0 3 3 1322 1346 19 1 3 3 667 681 7 2 3 3 1418 1401 27 3 3 3 929 936 18 0 0 41086210815 148 0 1 4 687 692 6 1 1 4 580 593 4 0 2 4 930 928 11 1 2 4 429 435 5

2 2 4 776 756 14 0 3 4 1 3 4 2 3 4 3 3 4 0 4 4 14 4 2 4 4 3 4 4 4 4 4 0 0 5 0 1 5 115 0 2 5 1 2 5 2 2 5 0 3 5 1 3 5 2 3 5 3 3 5 0 4 5

751 111 722 707 8239 1057 1489 191 6608 1001 278 0 538 141 585 319 325 439 614 1317

766 8 108 21 729 7 689 13 8245 116 1071 13 1455 20 177 38 6554 118 1016 26 277 8 46 1 535 8 150 16 595 12 317 11 335 8 429 11 580 13 1320 16

h

k

I 10Fo 10Fc 10s

h

I 10Fo 10Fc 10s

h

k

I 10Fo 10Fc 10s

13 2 3 3 3 0 4 1 4 2 4 3 4

7 7 7 7 7 7 7

9 649 218 683 197 526 238

1 9 36 9 16 11 22

0 1 2 3 4 5 0 1 2 3 4 5 6 0

7 0 38 7 193 177 7 37 61 7 68 33 7 319 310 7 0 119 7 1224 1249 7 509 505 7 1585 1553 7 850 836 7 836 824 7 357 329 7 1646 1651 7 239 243

1 17 37 67 20 1 15 8 16 18 14 20 39 33

2 3 4 5 0 1 2 3 4 5 6

5 5 5 5 6 6 6 6 6 6 6

8 935 937 8 247 205 8 1445 1404 8 604 624 8 527 544 8 95 108 8 572 573 8 527 510 8 862 847 8 433 440 8 923 921

10 25 19 20 12 50 12 14 12 19 18

1 2 3

7 7 7

8 8 8

274 152 96

15 44 95

3 4 0 1 2 3 0 0 1 0 1 2 0 1

6 6 7 7 7 7 0 1 1 2 2 2 3 3

9 828 811 9 66 39 9 269 280 9 256 264 9 353 353 9 392 406 10 483 502 10 439 435 10 79 93 10 1560 1581 10 445 445 10 4064 4188 10 1023 1029 10 429 435

14 66 25 18 22 21 18 9 79 19 9 60 11 10

5 7 0 8 1 8 2 8 3 8 0 0 0 1 1 1 0 2 1 2 2 2 0 3 1 3 2 3 3 3 0 4 14 2 4 3 4 4 4 0 5 1 5 2 5 3 5 4 5 5 5 0 6 1 6 2 6

8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9

362 3322 1005 1588 344 613 262 525 120 300 311 592 697 647 874 864 75 438 311 1114 123 493 143 665 126 462 237 521 109

3 0 1 2 3 4

3 4 4 4 4 4

10 733 744 10 121 130 10 107 111 10 1103 1106 10 684 671 10 264 235

17 58 46 11 12 40

2 3 4 0 1 2 0 0 1 0 1 2 0 1 2 3 0 1 2

5 5 5 6 6 6 0 1 1 2 2 2 3 3 3 3 4 4 4

10 102 45 102 10 277 278 28 10 203 222 39 10 1730 1778 24 10 695 706 9 10 3011 3121 48 11 624 635 19 11 243 241 18 11 544 543 9 11 443 444 14 11 180 186 22 11 834 850 15 11 107 79 106 11 362 364 12 11 80 97 80 11 207 195 51 11 327 332 20 11 433 436 11 11 164 157 46

4 4 4 4 5 5 5 5 5 5 0 1 1 2 2 2 3 3 3 3 4 4 4

5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6

625 915 126 1551 362 116 291 321 695 137 632 763 508 2096 811 6730 1633 989 1830 1455 130 252 1341

4 0

4 5

6 6

562 141

4 5 0 1 2 3 4 5 6 0 0 1 0 1 2 0

5 5 6 6 6 6 6 6 6 0 1 1 2 2 2 3

6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7

268 118 2275 1077 4626 1923 1757 425 3340 1212 157 261 1009 222 1394 611

1 2 3

625 6 910 11 92 45 1559 27 367 18 87 40 293 24 318 24 651 15 108 136 631 12 774 7 518 5 2111 24 813 7 6677 60 1664 22 1003 11 1846 18 1415 20 97 35 239 11 1369 16

4 6 1100 1052

541 120

12

18 31

5 6 266 257 11 5 6 119 30 47 5 6 712 680 10

254 22 74 117 2325 32 1088 12 4649 63 1895 40 1698 29 419 24 3342 85 1210 31 139 17 262 10 1027 17 230 12 1423 36 605 11

k

0 669 206 681 195 543 249

4 4 7 302 266 31 5 5 5 5 5 5 6 6 6 6 6 6 6 7

1 7 7 366 365 15 2 7 7 263 255 33 3

7

7

189

5 6 0 0 1 0 1 2 0 1 2 3 0 1 2 3 4 0 1

7 7 0 1 1 2 2 2 3 3 3 3 4 4 4 4 4 5 5

7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8

270 457 6302 756 538 1302 602 118 213 114 150 344 5147 1047 1639 183 4195 1226 586

4 7 7

57

169

52

16 56

290 45 473 28 6168 109 751 7 532 6 1291 11 614 6 100 69 191 20 82 28 158 35 328 23 5110 88 1024 9 1596 17 160 32 4250 65 1206 14 589 7

0 7 8 243 264 25

4 7 8

47

269 138 69

26 46

351 23 3505 82 1021 12 1625 24 350 33 601 16 247 13 536 7 141 47 296 11 309 24 593 12 703 7 658 11 856 16 858 10 42 74 441 14 288 20 1073 17 121 55 497 9 135 49 648 12 125 78 465 26 245 26 510 9 87 109

k

1

h

1 2 3 4 0 1 2 3 4 5 0 0 1 0 1 2 0 1 2 3 0 1 2

3

Page

1

I 10Fo 10Fc 10s

2 3 10 1152 1144 18

0 5 10 1 5 10

20 43

36 20 35 43

Table 2. Anisotropie displacement parameters (in pm2) for Ce8Pd24Sb. ATOM

Uli

U22

U33

U23

U13

U12

Ce(l) Pd(l) Pd(2) Pd(3) Sb(l)

82(2) 115(2) 211(5) 104(3) 194(4)

82(2) 82(3) 87(2) 87(2) 194(4)

82(2) 106(2) 87(2) 87(2) 194(4)

2(1) 0 0 0 0

2(1) 0 0 0 0

2(1) 0 0 0 0

*******«*»****************endpage6******************************** Technical Report Distribution List Dr. John C. Pazik (1)" Physical S&T Division - ONR 331 Office of Naval Research

Chemistry Division, Code 385 NAWCVVD - China Lake China Lake. CA 93555-6001

Defense Technical Information Ctr (2) Building 5, Cameron Station Alexandria, VA 22314

Dr. James S. Murday (1) Chemistry Division, NRL 6100 Naval Research Laboratory Washington, DC 20375-5660 Dr. John Fischer

800 N. Quincy St Arlington, VA 22217-5660

(1)

Dr. Peter Seligman NCCOSC - NRAD San Diego. CA 92152-5000

(1)

Dr. Bernard E. Douda Crane Division NAWC Crane, Indiana 47522-5000

(1)

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