Cation order in the crystal structure of ‘minasgeraisite-(Y)’
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Bibliographic record
Abstract
Abstract The crystal structure of ‘minasgeraisite-(Y)’, triclinic P 1, a = 9.994(4), b = 7.705(3), c = 4.764(2) Å, α = 90.042(9), β = 90.218(14), γ = 90.034(9) (°), V = 366.8(5) Å 3 and Z = 1, has been refined to an R 1 index of 2.86% for 4170 observed (| F o | > 4σ F ) reflections. Significant observed (| F o | > 40–60 σ F ) reflections violate the presence of a 2 1 -screw axis and an a -glide plane, negating the space group P 2 1 / a previously found for minerals of the gadolinite–datolite group. Averaging of the X-ray data in Laue groups 2/ m and $\bar 1$ gives the following agreement indices: 2/ m (9.68%) and $\bar 1$ (5.68%). The internal agreement index from averaging of identical reflections collected at multiple positions along the diffraction vector is significantly lower than that for the Laue group $\bar 1$ : R psi = 2.40%, where 13,109 reflections were collected, 4288 are unique for P 1 symmetry, and R psi is based on a mean data redundancy factor of > 3. Both the data merging and an | E 2 –1| value of 0.773 indicate that P 1 is the correct space group. The general formula for the gadolinite–datolite group is W 2 XZ 2 T 2 O 8 V 2 ( Z = 2) which we have expanded to 20 anions ( Z = 1) to show the W -site cation ordering present in ‘minasgeraisite-(Y)’. Bismuth, Ca and REE are ordered over four W sites, with Bi dominant at W 1, Ca dominant at W 2, and Y dominant at W 3 and W 4. The dominant constituent at the X sites is a vacancy, and Ca does not occur at the X sites. Significant B and Si are assigned to the Be-dominant Z sites, and the T sites are occupied by Si. The simplified ‘minasgeraisite-(Y)’ formula ( Z = 1) is BiCa(Y,Ln) 2 (□,Mn) 2 (Be,B,Si) 4 Si 4 O 16 [(OH),O] 4 . ‘Minasgeraisite-(Y)’ should be assigned to a triclinic subgroup of the gadolinite–datolite group, and its lower symmetry suggests that Ca-substituted gadolinites and hingganites should be examined for evidence of triclinic symmetry associated with cation order at the W sites.
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Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
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