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DOE OSTI2020

Materials Data on Ho2ReC2 by Materials Project

Ho2ReC2 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 distorted rectangular see-saw-like geometry to four C atoms. There are a spread of Ho–C bond distances ranging from 2.51–2.66 Å. In the second Ho site, Ho is bonded to five C atoms to form a mixture of edge and corner-sharing HoC5 square pyramids. There are a spread of Ho–C bond distances ranging from 2.48–2.56 Å. Re is bonded in a distorted trigonal planar geometry to three C atoms. There are a spread of Re–C bond distances ranging from 1.94–2.05 Å. There are two inequivalent C sites. In the first C site, C is bonded to five Ho and one Re atom to form a mixture of edge and corner-sharing CHo5Re octahedra. The corner-sharing octahedra tilt angles range from 2–38°. In the second C site, C is bonded to four Ho and two equivalent Re atoms to form a mixture of edge and corner-sharing CHo4Re2 octahedra. The corner-sharing octahedra tilt angles range from 12–38°.

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Materials Data on Ho2(B2Rh3)3 by Materials Project

Ho2(Rh3B2)3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to one Ho, twelve Rh, and six equivalent B atoms. The Ho–Ho bond length is 3.50 Å. There are six shorter (3.01 Å) and six longer (3.30 Å) Ho–Rh bond lengths. All Ho–B bond lengths are 3.24 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ho and four B atoms. There are two shorter (2.14 Å) and two longer (2.16 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Ho and four equivalent B atoms. All Rh–B bond lengths are 2.16 Å. There are two inequivalent B sites. In the first B site, B is bonded to six equivalent Rh atoms to form distorted edge-sharing BRh6 pentagonal pyramids. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Ho and six Rh atoms.

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Materials Data on Ho3Al2(Ni3H4)2 by Materials Project

Ho3Al2(Ni3H4)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent H atoms. All Ho–H bond lengths are 2.11 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to five H atoms. There are one shorter (2.10 Å) and four longer (2.11 Å) Ho–H bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 120 degrees geometry to two equivalent Al and two equivalent H atoms. Both Ni–Al bond lengths are 2.44 Å. Both Ni–H bond lengths are 1.65 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Al and three H atoms. Both Ni–Al bond lengths are 2.56 Å. There are a spread of Ni–H bond distances ranging from 1.68–2.02 Å. Al is bonded in a distorted linear geometry to six Ni and two equivalent H atoms. Both Al–H bond lengths are 1.99 Å. There are four inequivalent H sites. In the first H site, H is bonded to three Ho and one Al atom to form HHo3Al tetrahedra that share corners with two equivalent HHo2Ni4 octahedra, corners with four equivalent HHo3Al tetrahedra, and edges with three equivalent HHo3Al tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second H site, H is bonded in a 4-coordinate geometry to four Ni atoms. In the third H site, H is bonded to four equivalent Ni atoms to form edge-sharing HNi4 tetrahedra. In the fourth H site, H is bonded to two equivalent Ho and four equivalent Ni atoms to form HHo2Ni4 octahedra that share corners with eight equivalent HHo3Al tetrahedra and edges with two equivalent HNi4 tetrahedra.

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Materials Data on Pr4Ho2Mn23 by Materials Project

Ho2Pr4Mn23 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Ho–Mn bond distances ranging from 2.89–3.11 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Pr–Mn bond distances ranging from 2.99–3.13 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Pr–Mn bond distances ranging from 2.98–3.15 Å. There are ten inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Ho, two equivalent Pr, and eight Mn atoms to form MnPr2Ho2Mn8 cuboctahedra that share corners with twelve MnPr2HoMn9 cuboctahedra and faces with fourteen MnPr3Mn9 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.40–2.64 Å. In the second Mn site, Mn is bonded in a distorted q6 geometry to two equivalent Ho, one Pr, and nine Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.38–2.63 Å. In the third Mn site, Mn is bonded to three Pr and nine Mn atoms to form MnPr3Mn9 cuboctahedra that share corners with eight MnPr2HoMn9 cuboctahedra and faces with eleven MnPr2Ho2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.43–2.63 Å. In the fourth Mn site, Mn is bonded to one Ho, two Pr, and nine Mn atoms to form a mixture of distorted corner and face-sharing MnPr2HoMn9 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.44–2.61 Å. In the fifth Mn site, Mn is bonded in a body-centered cubic geometry to eight Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.56–2.60 Å. In the sixth Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Ho, one Pr, and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.58–2.99 Å. In the seventh Mn site, Mn is bonded in a 10-coordinate geometry to three Pr and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.67–3.01 Å. In the eighth Mn site, Mn is bonded in a 10-coordinate geometry to one Ho, two Pr, and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.62–2.94 Å. In the ninth Mn site, Mn is bonded to one Ho, three Pr, and eight Mn atoms to form MnPr3HoMn8 cuboctahedra that share corners with ten MnPr3Mn9 cuboctahedra and faces with fourteen MnPr2Ho2Mn8 cuboctahedra. In the tenth Mn site, Mn is bonded to two equivalent Ho, two equivalent Pr, and eight Mn atoms to form MnPr2Ho2Mn8 cuboctahedra that share corners with eight MnPr2Ho2Mn8 cuboctahedra and faces with fourteen MnPr3Mn9 cuboctahedra.

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Materials Data on HoSi3 by Materials Project

HoSi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of Ho–Si bond distances ranging from 2.99–3.25 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to twelve Si atoms. There are four shorter (2.96 Å) and eight longer (3.01 Å) Ho–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Ho and five Si atoms. There are one shorter (2.48 Å) and four longer (2.57 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four Ho and five Si atoms. There are one shorter (2.45 Å) and two longer (2.68 Å) Si–Si bond lengths.

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Materials Data on Ho2(Al3Pd)3 by Materials Project

Ho2(PdAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to six Pd and eleven Al atoms. There are two shorter (3.44 Å) and four longer (3.47 Å) Ho–Pd bond lengths. There are a spread of Ho–Al bond distances ranging from 3.05–3.19 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.56–2.66 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.55–2.65 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Pd atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho, three Pd, and one Al atom. The Al–Al bond length is 2.86 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Ho, three Pd, and five Al atoms. There are one shorter (2.80 Å) and two longer (2.84 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Pd, and two equivalent Al atoms.

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Materials Data on Ho2Fe17C by Materials Project

Ho2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Ho–Fe bond distances ranging from 3.00–3.30 Å. The Ho–C bond length is 2.50 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.73 Å. The Fe–C bond length is 1.85 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.76 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.64 Å. In the fourth Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with eight FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, edges with four equivalent FeHo3Fe9 cuboctahedra, and faces with eight FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. All Fe–Fe bond lengths are 2.46 Å. In the fifth Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form distorted FeHo2Fe10 cuboctahedra that share corners with twelve FeHo2Fe10 cuboctahedra, edges with four equivalent FeHo3Fe9 cuboctahedra, faces with eight FeHo2Fe10 cuboctahedra, and faces with two equivalent CHo2Fe4 octahedra. There are two shorter (2.45 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to three equivalent Ho and nine Fe atoms to form FeHo3Fe9 cuboctahedra that share corners with twelve FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, edges with six FeHo2Fe10 cuboctahedra, faces with seven FeHo2Fe10 cuboctahedra, and a faceface with one CHo2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are one shorter (2.50 Å) and one longer (2.53 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. The Fe–C bond length is 1.92 Å. C is bonded to two equivalent Ho and four Fe atoms to form CHo2Fe4 octahedra that share corners with ten FeHo2Fe10 cuboctahedra and faces with eight FeHo2Fe10 cuboctahedra.

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Materials Data on Ho2Mn12P7 by Materials Project

Ho2Mn12P7 crystallizes in the hexagonal P-6 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 P atoms. All Ho–P bond lengths are 2.84 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent P atoms. All Ho–P bond lengths are 2.85 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.32–2.37 Å. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.23–2.31 Å. In the third Mn site, Mn is bonded to four P atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.34 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.44–2.55 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Ho and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ho and seven Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Mn atoms.

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Materials Data on HoN3O10 by Materials Project

HoN3O10 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one HoN3O10 ribbon oriented in the (0, 1, 0) direction. Ho is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.47 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.29 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.33 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.33 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ho atom. In the second O site, O is bonded in an L-shaped geometry to one Ho and one N atom. In the third O site, O is bonded in an L-shaped geometry to one Ho and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Ho and one N atom. In the sixth O site, O is bonded in a water-like geometry to one Ho and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two equivalent Ho and one N atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Ho and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom.

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Materials Data on Ho3Pd2 by Materials Project

Ho3Pd2 crystallizes in the tetragonal P4/mbm 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 Pd atoms. There are two shorter (2.97 Å) and four longer (3.05 Å) Ho–Pd bond lengths. In the second Ho site, Ho is bonded in a square co-planar geometry to four equivalent Pd atoms. All Ho–Pd bond lengths are 3.03 Å. Pd is bonded in a 8-coordinate geometry to eight Ho atoms.

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Materials Data on Ho5Si3 by Materials Project

Ho5Si3 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 3-coordinate geometry to five equivalent Si atoms. There are a spread of Ho–Si bond distances ranging from 2.90–3.41 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Ho–Si bond lengths are 3.03 Å. Si is bonded in a 9-coordinate geometry to nine Ho atoms.

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Materials Data on HoMg2 by Materials Project

Mg2Ho is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc 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 face, edge, and corner-sharing MgHo6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.03 Å. All Mg–Ho bond lengths are 3.54 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Ho atoms to form a mixture of face, edge, and corner-sharing MgHo6Mg6 cuboctahedra. There are two shorter (2.94 Å) and two longer (3.10 Å) Mg–Mg bond lengths. There are two shorter (3.51 Å) and four longer (3.52 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 (3.63 Å) and three longer (3.70 Å) Ho–Ho bond lengths.

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Materials Data on Ho2Al by Materials Project

AlHo2 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 in a 5-coordinate geometry to five equivalent Al atoms. There are a spread of Ho–Al bond distances ranging from 3.06–3.41 Å. In the second Ho site, Ho is bonded in a 3-coordinate geometry to five equivalent Al atoms. There are a spread of Ho–Al bond distances ranging from 3.14–3.54 Å. Al is bonded in a 10-coordinate geometry to ten Ho atoms.

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Materials Data on Ho5Sb3 by Materials Project

Ho5Sb3 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 Sb atoms. All Ho–Sb bond lengths are 3.18 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are a spread of Ho–Sb bond distances ranging from 3.05–3.39 Å. Sb is bonded in a 9-coordinate geometry to nine Ho atoms.

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Materials Data on HoB2Ru3 by Materials Project

HoRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to two equivalent Ho, twelve equivalent Ru, and six equivalent B atoms. Both Ho–Ho bond lengths are 3.04 Å. All Ho–Ru bond lengths are 3.14 Å. All Ho–B bond lengths are 3.18 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Ho and four equivalent B atoms. All Ru–B bond lengths are 2.20 Å. B is bonded in a 6-coordinate geometry to three equivalent Ho and six equivalent Ru atoms.

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Materials Data on Ho2Au by Materials Project

Ho2Au 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 in a 3-coordinate geometry to five equivalent Au atoms. There are a spread of Ho–Au bond distances ranging from 2.94–3.63 Å. In the second Ho site, Ho is bonded to four equivalent Au atoms to form a mixture of edge and corner-sharing HoAu4 tetrahedra. There are a spread of Ho–Au bond distances ranging from 2.89–3.05 Å. Au is bonded in a 9-coordinate geometry to nine Ho atoms.

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Materials Data on Ho5Pb3 by Materials Project

Ho5Pb3 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 Pb atoms. All Ho–Pb bond lengths are 3.23 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Ho–Pb bond distances ranging from 3.10–3.60 Å. Pb is bonded in a 9-coordinate geometry to nine Ho atoms.

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Materials Data on Ho5Rh3 by Materials Project

Ho5Rh3 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 3-coordinate geometry to five equivalent Rh atoms. There are a spread of Ho–Rh bond distances ranging from 2.86–3.38 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Rh atoms. All Ho–Rh bond lengths are 2.97 Å. Rh is bonded in a 9-coordinate geometry to nine Ho atoms.

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