addenda and errata\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

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Systematic prediction of new ferroelectrics in space groups P31 and P32. Erratum

aPhysics Department, Southern Oregon University, Ashland, OR 97520, USA
*Correspondence e-mail: sca@mind.net

(Received 29 September 2003; accepted 29 September 2003)

The alignment in Tables 1–4[link][link][link][link] of the paper by Abrahams (2003[Abrahams, S. C. (2003). Acta Cryst. B59, 541-556.]) was incorrect. The corrected tables are reproduced herein.

Table 1
Atomic positions for Cu2BaGeS4 at room temperature (Teske, 1979[Teske, Ch. L. (1979). Z. Naturforsch. Teil B, 34, 386-389.]), with hypothetical x′, y′ and z′ coordinates and Δx, Δy, Δz and u33 displacements in Å

a = 6.215 and c = 15.534 Å. Uncertainties not reported. z* = z − 0.0907, Δx = (x − x′)a, Δy = (y − y′)a and Δz = (z* − z′)c.

  Wyckoff position P31, P3121 x y z* x y z Δx Δy Δz u33
Cu1 3(a) 0.2587 (6) 0.2487 (6) 0.2487 (2) 0.2960 0.3099 0.2565 −0.232 −0.380 −0.121 0.09
   6(c)                    
Cu2 3(a) −1/3 0.0750 (3) 0.0690 (2) −0.2960 0.0139 0.0768 −0.232 0.380 −0.121 0.15
Ge 3(a), 3(a) 1/3 0.3807 (3) −0.0083 (2) 0.3570 0.3570 0 −0.147 0.147 −0.129 0.14
Ba 3(a), 3(b) −0.1029 (2) 2/3 0.1593 0 ∼0.6667 0.1667 −0.639 ∼0 −0.115 0.08
S1 3(a) 0.3703 (9) 0.1870 (9) 0.1076 (3) 0.2586 0.2971 0.0863 0.694 −0.684 0.331 0.07
   6(c)                    
S2 3(a) −0.1468 (9) 0.1486 (9) 0.2683 (3) −0.2586 0.0385 0.2470 0.695 0.684 0.331 0.10
S3 3(a) 0.0035 (9) 0.4292 (9) −0.0023 (3) −0.1183 0.5466 0.0034 0.758 −0.730 −0.089 0.10
   6(c)                    
S4 3(a) 0.6639 (9) 0.7598 (9) −0.0091 (3) 0.5466 0.8817 −0.0034 0.729 −0.758 −0.089 0.10
†See footnote 1 for equivalent positions.

Table 2
Atomic positions for K2HCr2AsO10 at room temperature (Averbuch-Pouchot et al. 1978[Averbuch-Pouchot, M. T., Durif, A. & Guitel, J. C. (1978). Acta Cryst. B34, 3725-3727.]), with hypothetical x′, y′ and z′ coordinates and Δx, Δy, Δz and ueq displacements in Å

a = 7.712 (3) and c = 14.644 (8) Å. z* = z − 0.0046, Δx = (x − x′)a, Δy = (y − y′)a and Δz = (z* − z′)c.

  Wyckoff position P31, P3121 x y z* x y z Δx Δy Δz ueq
Cr1 3(a) 0.4278 (3) 0.4243 (3) 0.2403 0.4242 0.4217 0.2460 0.028 0.020 −0.083 0.14
   6(c)                    
Cr2 3(a) 0.4191 (3) 0.4205 (4) 0.7484 (2) 0.4217 0.4242 0.7540 −0.020 −0.028 −0.082 0.14
As 3(a), 3(a) 0.1281 (2) 0.0199 (2) 0.3447 (2) 0.1281 0 0.3333 0 0.153 0.167 0.14
K1 3(a), 3(b) 0.5520 (5) −0.0182 (5) 0.8343 (3) 0.5520 0 0.8333 0 −0.140 0.015 0.17
K2 3(a), 3(a) 0.6083 (5) 0.0061 (5) 0.3277 (3) 0.6083 0 0.3333 0 0.047 −0.082 0.17
O1 3(a) 0.356 (2) 0.186 (2) 0.2975 (8) 0.3465 0.188 0.3077 0.073 −0.015 −0.149 0.17
   6(c)                    
O5 3(a) 0.190 (2) 0.337 (2) 0.6821 (8) 0.188 0.3465 0.6923 0.015 −0.073 −0.149 0.17
O2 3(a) 0.625 (2) 0.480 (2) 0.1805 (11) 0.6148 0.4615 0.1794 0.078 0.143 0.016 0.21
   6(c)                    
O7 3(a) 0.143 (2) 0.557 (2) 0.4885 (9) 0.1533 0.5385 0.4874 −0.079 0.143 0.016 0.19
O3 3(a) 0.469 (3) 0.594 (2) 0.3163 (9) 0.487 0.584 0.3198 −0.139 0.077 −0.051 0.22
   6(c)                    
O8 3(a) 0.495 (2) 0.087 (2) 0.0101 (9) 0.513 0.097 0.0136 −0.139 −0.077 −0.051 0.20
O4 3(a) 0.245 (2) 0.390 (2) 0.1713 (10) 0.237 0.398 0.1835 0.066 −0.062 −0.179 0.20
   6(c)                    
O6 3(a) 0.772 (2) 0.170 (2) 0.1376 (12) 0.763 0.162 0.1498 0.066 0.062 −0.179 0.22
O9 3(a) 0.087 (2) 0.097 (2) 0.4436 (8) 0.023 0.057 0.4170 0.497 0.312 0.390 0.19
   6(c)                    
O10 3(a) 0.016 (2) −0.042 (2) 0.6096 (9) 0.057 0.023 0.5830 −0.312 −0.497 0.390 0.19
†See footnote 1 for equivalent positions.

Table 3
(a) Atomic positions for RbNO3 in phase IV (Shamsuzzoha & Lucas, 1982[Shamsuzzoha, M. & Lucas, B. W. (1982). Acta Cryst. B38, 2353-2357.]) at room temperature, with hypothetical x′, y′ and z′ coordinates and Δx, Δy, Δz and ueq displacements in Å

a = 10.55 (2) and c = 7.47 (2) Å; z* = z − 0.0949, with Δx = (x − x′)a, Δy = (y − y′)a and Δz = (z* − z′)c.

  Wyckoff position P31, P3121 x y z* x y z Δx Δy Δz ueq
Rb1 3(a), 3(b) 0.4566 (3) 0.5691 (3) 0.5287 (5) 0.5129 0.5129 0.5 −0.59 0.59 0.21 0.19
Rb2 3(a) 0.1184 (3) 0.2192 (3) −0.0949 0.1706 0.3056 −0.1524 −0.55 −0.91 0.43 0.22
   6(c)                    
Rb3 3(a) −0.2228 (4) 0.2214 (3) 0.5432 (6) −0.1706 0.1350 0.4857 −0.55 0.91 0.43 0.24
N1 3(a), 3(a) 0.4388 (4) 0.5668 (4) 0.0104 (6) 0.5028 0.5028 0 −0.68 0.68 0.08 0.22
N2 3(a) 0.0962 (3) 0.2042 (3) 0.4369 (6) 0.1771 0.2935 0.3742 −0.85 −0.94 0.47 0.20
   6(c)                    
N3 3(a) −0.2580 (3) 0.2057 (3) 0.0219 (7) −0.1771 0.1164 −0.0408 −0.85 0.94 0.47 0.20
O1 3(a) 0.3371 (6) 0.5582 (5) −0.0855 (8) 0.2773 0.6062 −0.0023 0.63 −0.51 −0.62 0.25
   6(c)                    
O9 3(a) 0.6541 (5) 0.2174 (5) −0.0809 (7) 0.6062 0.2773 0.0023 0.51 −0.63 −0.62 0.25
O2 3(a) 0.3964 (5) 0.4704 (5) 0.1331 (8) 0.3521 0.4717 0.1555 0.47 −0.01 −0.17 0.25
   6(c)                    
O7 3(a) 0.6922 (5) 0.1208 (5) 0.1554 (7) 0.6479 0.1196 0.1778 0.47 0.01 −0.17 0.25
O3 3(a), 3(a) 0.5646 (5) 0.6512 (5) −0.0285 (9) 0.6079 0.6079 0 −0.46 0.46 −0.21 0.26
O4 3(a), 3(b) −0.0011 (4) 0.1089 (4) 0.5296 (7) 0.0550 0.0550 0.5 −0.58 0.58 0.22 0.21
O5 3(a), 3(b) 0.2309 (5) 0.2495 (5) 0.4688 (8) 0.2402 0.2402 0.5 −0.10 0.10 −0.23 0.25
O6 3(a) 0.0581 (5) 0.2465 (5) 0.3000 (8) 0.0930 0.3085 0.3191 −0.37 −0.65 −0.14 0.25
   6(c)                    
O8 3(a) −0.1279 (6) 0.2774 (6) −0.0052 (8) −0.0930 0.2155 0.0140 −0.37 0.65 −0.14 0.26

(b) As in Table 3[link](a) but based on the atomic coordinates of Pohl et al. (1992[Pohl, J., Pohl, D. & Adiwidjaja, G. (1992). Acta Cryst. B48, 160-166.]), with atom O1 in an equivalent position. a = 10.474 (1) and c = 7.443 (1) Å; z* = z − 0.1049, with Δx = (x − x′)a, Δy = (y − y′)a and Δz = (z* − z′)c.

  Wyckoff position P31, P3121 x y z* x y z Δx Δy Δz ueq
Rb1 3(a), 3(b) 0.4474 (2) 0.5575 (2) 0.5434 (4) 0.5024 0.5024 0.5 −0.58 0.58 0.32 0.18
Rb2 3(a) 0.1231 (1) 0.2201 (1) −0.1049 0.1696 0.3098 −0.1455 −0.49 −0.94 0.30 0.18
   6(c)                    
Rb3 3(a) −0.2161 (1) 0.2299 (1) 0.5193 (1) −0.1696 0.1402 0.4788 −0.49 0.94 0.30 0.17
N1 3(a), 3(a) 0.4612 (7) 0.5915 (7) 0.0579 (15) 0.5264 0.5264 0 −0.68 0.68 0.43 0.17
N2 3(a) 0.1009 (8) 0.2047 (8) 0.4167 (15) 0.1673 0.2990 0.3795 −0.85 −0.99 0.28 0.17
   6(c)                    
N3 3(a) −0.2337 (9) 0.2260 (6) −0.0090 (14) −0.1673 0.1317 −0.0462 −0.85 0.99 0.28 0.15
O1 3(a) 0.2283 (7) 0.5505 (7) −0.1669 (8) 0.2799 0.6630 −0.1969 −0.54 1.18 −0.22 0.22
   6(c)                    
O9 3(a) 0.6685 (6) 0.2246 (7) −0.1064 (8) 0.6169 0.3370 −0.1364 0.54 −1.18 0.22 0.21
O2 3(a) 0.3927 (8) 0.4597 (7) 0.0886 (10) 0.3328 0.4692 0.1499 0.63 −0.10 −0.45 0.25
   6(c)                    
O7 3(a) 0.7271 (9) 0.1458 (8) 0.1220 (9) 0.6672 0.1552 0.1834 0.63 −0.10 −0.46 0.24
O3 3(a), 3(a) 0.5465 (7) 0.6419 (8) −0.0660 (9) 0.5942 0.5942 0 −0.50 0.50 −0.49 0.23
O4 3(a), 3(b) 0.0022 (6) 0.1101 (6) 0.5152 (9) 0.0562 0.0562 0.5 −0.58 0.58 0.11 0.21
O5 3(a), 3(b) 0.2310 (6) 0.2476 (7) 0.4519 (10) 0.2393 0.2393 0.5 −0.07 0.06 −0.36 0.23
O6 3(a) 0.0637 (7) 0.2519 (7) 0.2870 (8) 0.0836 0.3223 0.3350 −0.21 −0.74 −0.36 0.22
   6(c)                    
O8 3(a) −0.1034 (6) 0.3091 (7) −0.0496 (11) −0.0836 0.2387 −0.0017 −0.21 0.74 −0.36 0.24
†See footnote 1 for equivalent positions.

Table 4
Atomic positions for KYF4 at room temperature (Le Fur et al., 1992[Le Fur, Y., Khaidukov, N. M. & Aléonard, S. (1992). Acta Cryst. C48, 978-982.]), with hypothetical x′, y′ and z′ coordinates and Δx, Δy, Δz and u33 displacements in Å

a = 14.060 (10) and c = 10.103 (10) Å; z* = z − 0.3195, with Δx = (x − x′)a, Δy = (y − y′)a and Δz = (z* − z)c.

  Wyckoff position P31, P3121 x y z* x y z Δx Δy Δz u33
K1 3(a), 3(a) 0.7818 (2) 0.7190 (2) −0.0282 (2) 0.7504 0.7504 0 0.442 −0.442 −0.285 0.12
K2 3(a), 3(a) 0.2677 (2) 0.2208 (3) 0.0057 (3) 0.2443 0.2443 0 0.329 −0.330 0.046 0.16
K3 3(a) 0.1050 (2) 0.3945 (3) −0.0331 (4) 0.0851 0.4247 −0.0034 0.280 −0.425 −0.300 0.17
   6(c)                    
K6 3(a) 0.4549 (3) 0.0652 (3) −0.0264 (4) 0.4247 0.0851 0.0034 0.425 −0.280 −0.301 0.15
K4 3(a) 0.6111 (2) 0.8778 (2) 0.0028 (3) 0.5851 0.9122 0.0021 0.366 −0.484 0.005 0.13
   6(c)                    
K5 3(a) 0.9466 (3) 0.5591 (2) −0.0018 (3) 0.9122 0.5851 −0.0021 0.484 −0.366 0.005 0.16
Y1 3(a) 0.12871 (6) 0.88764 (6) −0.0135 0.09321 0.91451 0.0018 0.499 −0.378 −0.155 0.09
   6(c)                    
Y4 3(a) 0.94137 (7) 0.05770 (7) −0.0171 (2) 0.91451 0.09321 −0.0018 0.378 −0.499 −0.155 0.12
Y2 3(a) 0.28157 (7) 0.73104 (7) −0.0238 (8) 0.24375 0.75554 −0.0082 0.531 −0.344 −0.158 0.09
   6(c)                    
Y3 3(a) 0.78003 (7) 0.20592 (6) −0.0074 (1) 0.75554 0.24375 0.0082 0.344 −0.532 −0.158 0.08
Y5 3(a) 0.45256 (7) 0.54579 (7) −0.0215 (1) 0.41959 0.57477 −0.0096 0.464 −0.407 −0.120 0.11
   6(c)                    
Y6 3(a) 0.60374 (7) 0.38662 (6) −0.0024 (7) 0.57477 0.41959 0.0096 0.407 −0.464 −0.121 0.07
F1 3(a) 0.1304 (7) 0.9342 (7) −0.2280 (9) 0.095 0.967 −0.270 0.50 −0.46 0.42 0.16
   6(c)                    
F7 3(a) 0.000 (1) 0.059 (1) 0.312 (2) 0.967 0.095 0.270 0.46 −0.51 0.42 0.25
F2 3(a) 0.0692 (8) 0.8779 (8) 0.199 (1) 0.096 0.963 0.197 −0.38 −1.20 0.02 0.17
   6(c)                    
F8 3(a) 0.0489 (8) 0.1223 (8) −0.195 (2) 0.963 0.096 −0.197 1.20 0.37 0.02 0.24
F3 3(a) 0.2105 (8) 0.5934 (8) 0.125 (1) 0.2366 0.5162 0.123 −0.37 1.09 0.02 0.18
   6(c)                    
F5 3(a) 0.7372 (5) 0.2023 (5) 0.2133 (8) 0.7634 0.2796 0.211 −0.37 −1.09 0.02 0.11
F4 3(a) 0.334 (1) 0.7286 (7) 0.309 (1) 0.301 0.7594 0.263 0.46 −0.43 0.46 0.21
   6(c)                    
F6 3(a) 0.7901 (6) 0.2684 (6) −0.2163 (9) 0.7594 0.301 −0.263 0.43 −0.46 0.47 0.13
F9 3(a) 0.3954 (6) 0.5413 (6) 0.1908 (8) 0.4257 0.6267 0.1695 −0.43 −1.20 0.22 0.13
   6(c)                    
F11 3(a) 0.5440 (6) 0.2863 (6) 0.1852 (8) 0.5743 0.2010 0.1639 −0.43 1.20 0.22 0.13
F10 3(a) 0.4618 (7) 0.5950 (6) 0.7645 (8) 0.4281 0.6799 0.7172 0.47 −1.19 0.48 0.14
   6(c)                    
F12 3(a) 0.6057 (7) 0.3368 (7) 0.6637 (1) 0.5720 0.2519 0.6161 0.47 1.19 0.48 0.16
F13 3(a) 0.7727 (6) 0.7346 (6) −0.283 (1) 0.7495 0.7740 −0.256 0.33 −0.55 −0.27 0.14
   6(c)                    
F14 3(a) 0.8133 (9) 0.7262 (6) 0.229 (1) 0.7740 0.7495 0.256 0.55 −0.33 −0.27 0.16
F15 3(a) 0.2533 (6) 0.2289 (6) 0.2593 (1) 0.2242 0.2625 0.253 0.41 −0.47 0.06 0.15
   6(c)                    
F16 3(a) 0.8050 (6) 0.0719 (6) 0.0864 (8) 0.7758 0.0383 0.080 0.41 0.47 0.06 0.14
F17 3(a) 0.1339 (6) 0.3916 (6) 0.2234 (8) 0.1094 0.4193 0.2565 0.34 −0.39 −0.33 0.12
   6(c)                    
F24 3(a) 0.4469 (7) 0.0849 (6) −0.2896 (9) 0.4193 0.1094 −0.2565 0.39 −0.34 −0.33 0.15
F18 3(a) 0.0941 (7) 0.4031 (8) −0.284 (1) 0.0817 0.4431 −0.254 0.17 −0.56 −0.30 0.16
   6(c)                    
F23 3(a) 0.4830 (7) 0.0692 (7) 0.2240 (9) 0.4431 0.0817 0.254 0.56 −0.18 −0.30 0.14
F19 3(a) 0.1535 (6) 0.7561 (7) 0.0808 (9) 0.1073 0.7188 0.0790 0.65 0.53 0.02 0.14
   6(c)                    
F21 3(a) 0.9390 (6) 0.5741 (7) 0.2561 (9) 0.8927 0.6115 0.2543 0.65 −0.53 0.02 0.14
F20 3(a) 0.5874 (6) 0.8816 (7) 0.2576 (9) 0.5595 0.9127 0.2555 0.39 −0.44 0.02 0.13
   6(c)                    
F22 3(a) 0.9438 (6) 0.5316 (6) −0.2534 (8) 0.9127 0.5595 −0.2555 0.44 −0.39 0.02 0.12
†See footnote 1 for equivalent positions.

References

First citationAbrahams, S. C. (2003). Acta Cryst. B59, 541–556.  Web of Science CrossRef CAS IUCr Journals Google Scholar
First citationAverbuch-Pouchot, M. T., Durif, A. & Guitel, J. C. (1978). Acta Cryst. B34, 3725–3727.  CrossRef CAS IUCr Journals Web of Science Google Scholar
First citationLe Fur, Y., Khaidukov, N. M. & Aléonard, S. (1992). Acta Cryst. C48, 978–982.  CrossRef CAS Web of Science IUCr Journals Google Scholar
First citationPohl, J., Pohl, D. & Adiwidjaja, G. (1992). Acta Cryst. B48, 160–166.  CrossRef CAS Web of Science IUCr Journals Google Scholar
First citationShamsuzzoha, M. & Lucas, B. W. (1982). Acta Cryst. B38, 2353–2357.  CrossRef CAS Web of Science IUCr Journals Google Scholar
First citationTeske, Ch. L. (1979). Z. Naturforsch. Teil B, 34, 386–389.  Google Scholar

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