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DOE OSTI · 1675391

Materials Data on HoTiFe11 by Materials Project

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Abstract

HoFe11Ti crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Ho–Ti bond length is 3.16 Å. There are a spread of Ho–Fe bond distances ranging from 2.95–3.26 Å. Ti is bonded in a 1-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.88 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho, one Ti, and nine Fe atoms to form distorted FeHo2TiFe9 cuboctahedra that share corners with twelve FeHo2TiFe9 cuboctahedra, edges with five FeHo2Fe10 cuboctahedra, and faces with eight FeHo2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form distorted FeHo2Fe10 cuboctahedra that share corners with eight equivalent FeHo2TiFe9 cuboctahedra, edges with six FeHo2Fe10 cuboctahedra, and faces with eight equivalent FeHo2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.59–2.70 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, two equivalent Ti, and eight Fe atoms. There are two shorter (2.64 Å) and two longer (2.67 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, one Ti, and nine Fe atoms. There are two shorter (2.62 Å) and one longer (2.66 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ho, one Ti, and twelve Fe atoms. All Fe–Fe bond lengths are 2.92 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Ho, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.43 Å.

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36 MATERIALS SCIENCEcrystal structureFe-Ho-TiHoTiFe11

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2020-06-05. Materials Data on HoTiFe11 by Materials Project. https://doi.org/10.17188/1675391

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