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DOE OSTI · 1276159

Materials Data on Ho2Fe14C by Materials Project

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Abstract

Ho2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.95–3.23 Å. In the second Ho site, Ho is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Ho–Fe bond distances ranging from 2.99–3.35 Å. The Ho–C bond length is 2.82 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to three Ho and nine Fe atoms to form distorted FeHo3Fe9 cuboctahedra that share corners with fourteen FeHo3Fe9 cuboctahedra, edges with three FeHo2Fe10 cuboctahedra, and faces with twelve FeHo3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.74 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two Ho, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.73 Å. The Fe–C bond length is 1.98 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two Ho and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.78 Å. In the fourth Fe site, Fe is bonded to two Ho and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeHo2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.56 Å. In the fifth Fe site, Fe is bonded to four Ho and eight Fe atoms to form a mixture of distorted corner and face-sharing FeHo4Fe8 cuboctahedra. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Ho, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.02 Å. C is bonded in a 6-coordinate geometry to one Ho and six Fe atoms.

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36 MATERIALS SCIENCEC-Fe-Hocrystal structureHo2Fe14C

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2020-06-05. Materials Data on Ho2Fe14C by Materials Project. https://doi.org/10.17188/1276159

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