Aug 28

BaCo2(AsO4)2 (COD 2219457, Dordevic 2008) - corrected Kitaev candidate input

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BaCo2(AsO4)2 (COD 2219457, Dordevic 2008) - corrected Kitaev candidate input - relaxed

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Structure

Formula: BaCo₂As₂O₈
Space group: R-3 (148)
Crystal system: Trigonal
Atoms per cell: 39
Lattice a, b, c: 5.007 Å5.007 Å23.491 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 510.02 Å³
Density: 5.21 g/cm³

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Fourth and final compound from the original sweep, rebuilt and re-run: BaCo₂(AsO₄)₂ also h...

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Structure

Formula: BaCo₂As₂O₈
Space group: R-3 (148)
Crystal system: Trigonal
Atoms per cell: 39
Lattice a, b, c: 5.007 Å5.007 Å23.491 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 510.02 Å³
Density: 5.21 g/cm³

Attribution

ARR license

Validated input CIF for BaCo2(AsO4)2 rebuilt from the deposited COD entry 2219457 (Dordevic, Acta Cryst. E 64, i58, 2008; R-3 #148, a=5.007 A, c=23.491 A, R1=0.014). Replaces the corrupted hand-built input (As-O 1.164 A) used in the July 8 symmetry-sweep post. Validation: 39 sites, R-3 holds at 0.01 A tolerance, min pair As-O 1.656 A, Co-O 2.079 A, Co-Co 2.895 A (honeycomb). Kitaev-correction re-run input.

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Size: 10.19 KB
Type: .cif file
Downloads: 0

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Fourth and final compound from the original sweep, rebuilt and re-run: BaCo₂(AsO₄)₂ also h...

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BaCo2(AsO4)2 (COD 2219457, Dordevic 2008) - corrected Kitaev candidate input

Overview

Structure

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Structure

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