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DOE OSTI2020

Materials Data on HoTiFe11N by Materials Project

HoTiFe11N crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a linear geometry to one Ti, ten Fe, and two equivalent N atoms. The Ho–Ti bond length is 3.17 Å. There are a spread of Ho–Fe bond distances ranging from 3.08–3.30 Å. Both Ho–N bond lengths are 2.40 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 2.37–2.92 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 ten equivalent FeHo2TiFe9 cuboctahedra, corners with two equivalent NHo2Fe4 octahedra, edges with four equivalent FeHo2TiFe9 cuboctahedra, faces with six equivalent FeHo2TiFe9 cuboctahedra, and faces with two equivalent NHo2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.39–2.63 Å. In the second Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. Both Fe–Fe bond lengths are 2.63 Å. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one N atom. Both Fe–Fe bond lengths are 2.66 Å. The Fe–N bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one N atom. Both Fe–Fe bond lengths are 2.67 Å. The Fe–N bond length is 1.91 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.95 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. N is bonded to two equivalent Ho and four Fe atoms to form NHo2Fe4 octahedra that share corners with eight equivalent FeHo2TiFe9 cuboctahedra, corners with two equivalent NHo2Fe4 octahedra, and faces with eight equivalent FeHo2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.

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Materials Data on Ho5In3 by Materials Project

Ho5In3 crystallizes in the hexagonal P6_3/mcm 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 six equivalent In atoms. All Ho–In bond lengths are 3.24 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to five equivalent In atoms. There are a spread of Ho–In bond distances ranging from 3.11–3.58 Å. In is bonded in a 9-coordinate geometry to nine Ho atoms.

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Materials Data on Ho3Os by Materials Project

Ho3Os is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Os atoms. There are a spread of Ho–Os bond distances ranging from 2.85–3.16 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Os atoms. There are one shorter (2.77 Å) and one longer (2.82 Å) Ho–Os bond lengths. Os is bonded in a 8-coordinate geometry to eight Ho atoms.

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Materials Data on Ho8Sb3O8 by Materials Project

Ho8Sb3O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 3-coordinate geometry to four Sb+2.67- and three O2- atoms. There are a spread of Ho–Sb bond distances ranging from 3.26–3.46 Å. There are a spread of Ho–O bond distances ranging from 2.21–2.23 Å. In the second Ho3+ site, Ho3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb+2.67- and four O2- atoms. Both Ho–Sb bond lengths are 3.21 Å. There are a spread of Ho–O bond distances ranging from 2.22–2.43 Å. In the third Ho3+ site, Ho3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb+2.67- and four O2- atoms. Both Ho–Sb bond lengths are 3.25 Å. There are three shorter (2.21 Å) and one longer (2.31 Å) Ho–O bond lengths. In the fourth Ho3+ site, Ho3+ is bonded in a 4-coordinate geometry to four Sb+2.67- and four O2- atoms. There are a spread of Ho–Sb bond distances ranging from 3.30–3.50 Å. There are a spread of Ho–O bond distances ranging from 2.20–2.32 Å. There are two inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a body-centered cubic geometry to eight Ho3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a body-centered cubic geometry to eight Ho3+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the second O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the third O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ho3+ atoms.

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Materials Data on Ho2Pt by Materials Project

Ho2Pt is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to four equivalent Pt atoms to form a mixture of edge and corner-sharing HoPt4 tetrahedra. There are a spread of Ho–Pt bond distances ranging from 2.88–2.95 Å. In the second Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Pt atoms. There are one shorter (2.82 Å) and two longer (3.06 Å) Ho–Pt bond lengths. Pt is bonded in a 7-coordinate geometry to seven Ho atoms.

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Materials Data on Ho3Pt by Materials Project

Ho3Pt is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 2-coordinate geometry to three equivalent Pt atoms. There are a spread of Ho–Pt bond distances ranging from 2.84–3.35 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Pt atoms. There are one shorter (2.80 Å) and one longer (2.91 Å) Ho–Pt bond lengths. Pt is bonded in a 6-coordinate geometry to eight Ho atoms.

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Materials Data on Ho3(Al3Os)4 by Materials Project

Ho3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded in a 5-coordinate geometry to four equivalent Os and eleven Al atoms. All Ho–Os bond lengths are 3.37 Å. There are a spread of Ho–Al bond distances ranging from 2.96–3.22 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.59 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Os–Al bond distances ranging from 2.55–2.68 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Ho and two equivalent Os atoms.

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Materials Data on Ho2Nb2S7O30 by Materials Project

Ho2Nb2S7O30 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.46 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.18 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Ho and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted linear geometry to one Ho and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ho and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ho and one S atom. In the eighth O site, O is bonded in a linear geometry to one Ho and one Nb atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ho and one S atom. In the tenth O site, O is bonded in a distorted linear geometry to one Nb and one S atom.

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Materials Data on Ho2Al3Fe by Materials Project

Ho2FeAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Ho, three equivalent Fe, and nine equivalent Al atoms. There are one shorter (3.29 Å) and three longer (3.35 Å) Ho–Ho bond lengths. All Ho–Fe bond lengths are 3.22 Å. There are three shorter (3.13 Å) and six longer (3.21 Å) Ho–Al bond lengths. Fe is bonded to six equivalent Ho and six equivalent Al atoms to form FeHo6Al6 cuboctahedra that share corners with six equivalent FeHo6Al6 cuboctahedra, corners with twelve equivalent AlHo6Al4Fe2 cuboctahedra, edges with six equivalent FeHo6Al6 cuboctahedra, and faces with eighteen equivalent AlHo6Al4Fe2 cuboctahedra. All Fe–Al bond lengths are 2.69 Å. Al is bonded to six equivalent Ho, two equivalent Fe, and four equivalent Al atoms to form AlHo6Al4Fe2 cuboctahedra that share corners with four equivalent FeHo6Al6 cuboctahedra, corners with fourteen equivalent AlHo6Al4Fe2 cuboctahedra, edges with six equivalent AlHo6Al4Fe2 cuboctahedra, faces with six equivalent FeHo6Al6 cuboctahedra, and faces with twelve equivalent AlHo6Al4Fe2 cuboctahedra. All Al–Al bond lengths are 2.75 Å.

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Materials Data on HoMnFe by Materials Project

HoMnFe crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Ho, six equivalent Mn, and six equivalent Fe atoms. There are two shorter (3.12 Å) and two longer (3.14 Å) Ho–Ho bond lengths. There are four shorter (2.98 Å) and two longer (3.01 Å) Ho–Mn bond lengths. There are two shorter (2.98 Å) and four longer (3.02 Å) Ho–Fe bond lengths. Mn is bonded to six equivalent Ho, two equivalent Mn, and four equivalent Fe atoms to form MnHo6Mn2Fe4 cuboctahedra that share corners with eight equivalent FeHo6Mn4Fe2 cuboctahedra, corners with ten equivalent MnHo6Mn2Fe4 cuboctahedra, edges with six equivalent MnHo6Mn2Fe4 cuboctahedra, faces with six equivalent MnHo6Mn2Fe4 cuboctahedra, and faces with twelve equivalent FeHo6Mn4Fe2 cuboctahedra. Both Mn–Mn bond lengths are 2.58 Å. All Mn–Fe bond lengths are 2.55 Å. Fe is bonded to six equivalent Ho, four equivalent Mn, and two equivalent Fe atoms to form FeHo6Mn4Fe2 cuboctahedra that share corners with eight equivalent MnHo6Mn2Fe4 cuboctahedra, corners with ten equivalent FeHo6Mn4Fe2 cuboctahedra, edges with six equivalent FeHo6Mn4Fe2 cuboctahedra, faces with six equivalent FeHo6Mn4Fe2 cuboctahedra, and faces with twelve equivalent MnHo6Mn2Fe4 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å.

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Materials Data on HoFeNi by Materials Project

HoFeNi is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Ho, six equivalent Fe, and six equivalent Ni atoms. There are two shorter (3.05 Å) and two longer (3.11 Å) Ho–Ho bond lengths. There are four shorter (2.97 Å) and two longer (2.99 Å) Ho–Fe bond lengths. There are four shorter (2.84 Å) and two longer (3.09 Å) Ho–Ni bond lengths. Fe is bonded to six equivalent Ho, two equivalent Fe, and four equivalent Ni atoms to form FeHo6Fe2Ni4 cuboctahedra that share corners with eight equivalent NiHo6Fe4Ni2 cuboctahedra, corners with ten equivalent FeHo6Fe2Ni4 cuboctahedra, edges with six equivalent FeHo6Fe2Ni4 cuboctahedra, faces with six equivalent FeHo6Fe2Ni4 cuboctahedra, and faces with twelve equivalent NiHo6Fe4Ni2 cuboctahedra. Both Fe–Fe bond lengths are 2.37 Å. All Fe–Ni bond lengths are 2.54 Å. Ni is bonded to six equivalent Ho, four equivalent Fe, and two equivalent Ni atoms to form NiHo6Fe4Ni2 cuboctahedra that share corners with eight equivalent FeHo6Fe2Ni4 cuboctahedra, corners with ten equivalent NiHo6Fe4Ni2 cuboctahedra, edges with six equivalent NiHo6Fe4Ni2 cuboctahedra, faces with six equivalent NiHo6Fe4Ni2 cuboctahedra, and faces with twelve equivalent FeHo6Fe2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.54 Å.

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Materials Data on Ho2AlFe3 by Materials Project

Ho2Fe3Al is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Ho, nine equivalent Fe, and three equivalent Al atoms. There are one shorter (3.11 Å) and three longer (3.19 Å) Ho–Ho bond lengths. There are six shorter (3.02 Å) and three longer (3.07 Å) Ho–Fe bond lengths. All Ho–Al bond lengths are 3.04 Å. Fe is bonded to six equivalent Ho, four equivalent Fe, and two equivalent Al atoms to form FeHo6Al2Fe4 cuboctahedra that share corners with four equivalent AlHo6Fe6 cuboctahedra, corners with fourteen equivalent FeHo6Al2Fe4 cuboctahedra, edges with six equivalent FeHo6Al2Fe4 cuboctahedra, faces with six equivalent AlHo6Fe6 cuboctahedra, and faces with twelve equivalent FeHo6Al2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.59 Å. Both Fe–Al bond lengths are 2.59 Å. Al is bonded to six equivalent Ho and six equivalent Fe atoms to form AlHo6Fe6 cuboctahedra that share corners with six equivalent AlHo6Fe6 cuboctahedra, corners with twelve equivalent FeHo6Al2Fe4 cuboctahedra, edges with six equivalent AlHo6Fe6 cuboctahedra, and faces with eighteen equivalent FeHo6Al2Fe4 cuboctahedra.

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Materials Data on Ho3(Co2Sn)4 by Materials Project

Ho3Co8Sn4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six Co and six Sn atoms. There are a spread of Ho–Co bond distances ranging from 3.03–3.38 Å. There are a spread of Ho–Sn bond distances ranging from 3.16–3.27 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to six equivalent Ho and four Sn atoms. There are three shorter (2.51 Å) and one longer (2.65 Å) Co–Sn bond lengths. In the second Co site, Co is bonded to two equivalent Ho, seven Co, and three equivalent Sn atoms to form distorted CoHo2Co7Sn3 cuboctahedra that share corners with four equivalent CoHo2Co7Sn3 cuboctahedra, corners with five equivalent SnHo4Co8 cuboctahedra, faces with six equivalent SnHo4Co8 cuboctahedra, and faces with eight CoHo2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.62 Å. There are one shorter (2.64 Å) and two longer (2.66 Å) Co–Sn bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ho, four Co, and four Sn atoms. The Co–Co bond length is 2.48 Å. There are a spread of Co–Sn bond distances ranging from 2.65–2.79 Å. In the fourth Co site, Co is bonded to nine Co and three equivalent Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three equivalent SnHo4Co8 cuboctahedra, faces with six equivalent SnHo4Co8 cuboctahedra, and faces with eight CoHo2Co7Sn3 cuboctahedra. All Co–Sn bond lengths are 2.67 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Ho and four Co atoms. In the second Sn site, Sn is bonded to four equivalent Ho and eight Co atoms to form distorted SnHo4Co8 cuboctahedra that share corners with four equivalent SnHo4Co8 cuboctahedra, corners with six CoHo2Co7Sn3 cuboctahedra, faces with eight CoHo2Co7Sn3 cuboctahedra, and faces with eight equivalent SnHo4Co8 cuboctahedra.

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Materials Data on HoMg2 by Materials Project

Mg2Ho is Cubic Laves structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Ho atoms to form a mixture of edge, face, and corner-sharing MgHo6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.01 Å. All Mg–Ho bond lengths are 3.53 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Ho atoms to form a mixture of edge, face, and corner-sharing MgHo6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.01 Å. There are two shorter (3.51 Å) and four longer (3.54 Å) Mg–Ho bond lengths. Ho is bonded in a 12-coordinate geometry to twelve Mg and four equivalent Ho atoms. There are one shorter (3.68 Å) and three longer (3.69 Å) Ho–Ho bond lengths.

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Materials Data on Ho3Ir by Materials Project

Ho3Ir is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 2-coordinate geometry to three equivalent Ir atoms. There are a spread of Ho–Ir bond distances ranging from 2.86–3.23 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.77 Å) and one longer (2.85 Å) Ho–Ir bond lengths. Ir is bonded in a 6-coordinate geometry to eight Ho atoms.

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Materials Data on Ho2Ge5Ru3 by Materials Project

Ho2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to six Ru and ten Ge atoms. There are four shorter (3.20 Å) and two longer (3.47 Å) Ho–Ru bond lengths. There are a spread of Ho–Ge bond distances ranging from 2.97–3.47 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four equivalent Ho and six Ge atoms. There are four shorter (2.51 Å) and two longer (2.60 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four equivalent Ho and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.42–2.51 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four equivalent Ho and four equivalent Ru atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to four equivalent Ho, three Ru, and four Ge atoms. There are two shorter (2.70 Å) and two longer (2.88 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent Ho, three Ru, and two equivalent Ge atoms.

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Materials Data on HoAl4Ni by Materials Project

HoNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Ho–Ni bond lengths are 3.13 Å. There are a spread of Ho–Al bond distances ranging from 2.98–3.38 Å. Ni is bonded in a 7-coordinate geometry to two equivalent Ho and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.32–2.48 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to four equivalent Ho and six Al atoms. There are four shorter (2.86 Å) and two longer (2.91 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 1-coordinate geometry to three equivalent Ho, one Ni, and four equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho, three equivalent Ni, and one Al atom.

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Materials Data on HoGa4Ni by Materials Project

HoNiGa4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to two equivalent Ni and thirteen Ga atoms. Both Ho–Ni bond lengths are 3.13 Å. There are a spread of Ho–Ga bond distances ranging from 2.90–3.39 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Ho and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.35–2.50 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Ho, three equivalent Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–3.00 Å. In the second Ga site, Ga is bonded in a distorted linear geometry to three equivalent Ho, one Ni, and eight Ga atoms. All Ga–Ga bond lengths are 2.84 Å. In the third Ga site, Ga is bonded in a distorted q6 geometry to four equivalent Ho and six Ga atoms.

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