Table 2. Selected bond lengths [Å] for (NH4)2Co3(HPO4)2F4 (1), (NH4)Co3(HPO4)2(H2PO4)F2 (2), KCo3(HPO4)2(H2PO4)F2 (3), and KFe3(HPO4)2(H2PO4)F2 (4).
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1 ( NH4)2Co3(HPO4)2F4
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2 (NH4)Co3(HPO4)2(H2PO4)F2
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3 KCo3(HPO4)2(H2PO4)F2
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4 KFe3(HPO4)2(H2PO4)F2
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| Co(1)–F(1) | 2.0528(14) | Co(1)–F(1) | 2.187(2) | Co(1)–F(1) | 2.0731(19) | Fe(1)–F(1) | 2.0938(19) |
| Co(1)–F(1)# | 2.1448(15) | Co(1)–F(1)#5 | 2.082(2) | Co(1)–F(1)#1 | 2.179(2) | Fe(1)–F(1)#1 | 2.2419(18) |
| Co(1)–F(2) | 2.0014(17) | Co(1)–O(1) | 2.112(3) | Co(1)–O(4) | 2.011(3) | Fe(1)–O(1) | 2.173(2) |
| Co(1)–O(1) | 2.1140(18) | Co(1)–O(2)#4 | 2.029(3) | Co(1)–O(1) | 2.126(3) | Fe(1)–O(2) | 2.132(2) |
| Co(1)–O(2) | 2.121(2) | Co(1)–O(3) | 2.026(3) | Co(1)–O(2) | 2.094(3) | Fe(1)–O(4) | 2.035(2) |
| Co(1)–O(3) | 2.0716(19) | Co(1)–O(5)#3 | 2.116(3) | Co(1)–O(5) | 2.021(3) | Fe(1)–O(5) | 2.034(2) |
| Co(2)–F(1)# | 2.0726(15) | Co(2)–F(1) | 2.077(2) | Co(2)–F(1)#1 | 2.0634(19) | Fe(2)–F(1)#1 | 2.0927(16) |
| Co(2)–F(1)# | 2.0726(15) | Co(2)–F(1)#1 | 2.077(2) | Co(2)–F(1)#4 | 2.0634(19) | Fe(2)–F(1)#4 | 2.0927(16) |
| Co(2)–O(1) | 2.0461(19) | Co(2)–O(1) | 2.059(3) | Co(2)–O(2) | 2.050(2) | Fe(2)–O(1) | 2.141(2) |
| Co(2)–O(1)# | 2.0461(19) | Co(2)–O(1)#1 | 2.059(3) | Co(2)–O(2)#3 | 2.050(2) | Fe(2)–O(1)#3 | 2.141(2) |
| Co(2)–O(2) | 2.1152(19) | Co(2)–O(5)#2 | 2.125(3) | Co(2)–O(1) | 2.108(3) | Fe(2)–O(2) | 2.091(2) |
| Co(2)–O(2)# | 2.1152(19) | Co(2)–O(5)#3 | 2.125(3) | Co(2)–O(1)#3 | 2.108(3) | Fe(2)–O(2)#3 | 2.091(2) |
| P(1)–O(1)#4 | 1.5203(19) | P(1)–O(2) | 1.504(3) | P(1)–O(1) | 1.517(3) | P(1)–O(1) | 1.513(2) |
| P(1)–O(2) | 1.5218(19) | P(1)–O(5) | 1.513(3) | P(1)–O(2)#13 | 1.517(2) | P(1)–O(2)#5 | 1.513(2) |
| P(1)–O(3)#5 | 1.5234(19) | P(1)–O(1) | 1.517(3) | P(1)–O(3) | 1.567(2) | P(1)–O(3) | 1.570(2) |
| P(1)–O(4) | 1.585(2) | P(1)–O(6) | 1.565(3) | P(1)–O(4)#12 | 1.503(3) | P(1)–O(4)#2 | 1.501(2) |
| P(2)–O(3))#6 | 1.491(3) | P(2)–O(5)#5 | 1.490(3) | P(2)–O(5) | 1.492(2) | ||
| P(2)–O(3) | 1.491(3) | P(2)–O(5) | 1.490(3) | P(2)–O(5)#6 | 1.492(2) | ||
| P(2)–O(4) #6 | 1.569(3) | P(2)–O(6)#5 | 1.572(3) | P(2)–O(6)#6 | 1.571(2) | ||
| P(1)–O(4) | 1.569(3) | P(2)–O(6) | 1.572(3) | P(2)–O(6) | 1.571(2) | ||
| Symmetry transformations used to generate equivalent atoms: | ||||
| 1: | #1 x, –y + 1/2, z – 1/2 | #2 –x + 2, –y + 1, –z + 1 | #3 –x + 2, y + 1/2, –z + 3/2 | #4 –x + 2, y – 1/2, –z + 3/2 |
| #5 –x + 2, –y, –z + 1 | #6 x, –y + 1/2, z + 1/2 | |||
| 2: | #1–x – 1/2, –y + 1/2, –z – 1 | #2 x, –y, z – 1/2 | #3–x – 1/2, y + 1/2, –z – 1/2 | #4 x, –y + 1, z – 1/2 |
| #5 x, –y + 1, z + 1/2 | #6 –x, y, –z – 1/2 | #7 –1/2, y – 1/2, –z – 1/2 | ||
| 3: | #1 x, –y + 2, z – 1/2 | #2 –x + 1, –y + 2, –z + 1 | #3 –x + 1/2, –y + 3/2, –z + 1 | #4 –x + 1/2, y – 1/2, –z + 3/2 |
| #5 –x + 1, y, –z + 3/2 | #6 x, y, z–1 | #7 x + 1/2, –y + 3/2, z – 1/2 | #8 –x + 1,–y + 1, –z + 1 | |
| #9 x, –y + 1, z – 1/2 | #10 –x + 1/2, y – 1/2, –z + 1/2 | #11 x + 1/2, y – 1/2, z | #12 –x + 1/2, –y + 5/2, –z + 1 | |
| #13 –x + 1/2, y + 1/2, –z + 3/2 | #14 x – 1/2, y + 1/2, z | #15 x, y, z + 1 | #16 x, –y + 2, z + 1/2 | |
| 4: | #1x, –y, z – 1/2 | #2 –x + 1/2, –y + 1/2, –z + 1 | #3–x + 1/2, –y – 1/2, –z + 1 | #4 –x + 1/2, y – 1/2, –z + 3/2 |
| #5 –x + 1/2, y + 1/2, –z + 3/2 | #6 –x + 1, y, –z + 3/2 | #7 x, –y, z + 1/2 | #8 –x, –y, –z + 1 | |
| #9 x + 1/2, y – 1/2, z + 1 | #10 x – 1/2, –y + 1/2, z – 1/2 | #11 x – 1/2, y + 1/2, z – 1 | #12 x – 1/2, –y – 1/2, z – 1/2 | |
| #13 –x, y, –z + 1/2 | ||||