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DOE OSTI2020

Materials Data on Ba17Ho16Zn8Pt4O57 by Materials Project

Ba17Ho16Pt4Zn8O57 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.99 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.27 Å. In the third Ba site, Ba is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.35 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.11 Å. In the fifth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are two shorter (2.88 Å) and eight longer (2.94 Å) Ba–O bond lengths. There are four inequivalent Ho sites. In the first Ho site, Ho is bonded to seven O atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three HoO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Ho–O bond distances ranging from 2.28–2.40 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.49 Å. In the third Ho site, Ho is bonded to seven O atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent HoO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ho–O bond distances ranging from 2.23–2.53 Å. In the fourth Ho site, Ho is bonded to seven O atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one HoO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one HoO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent HoO7 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.29–2.44 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent HoO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two HoO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.05–2.11 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Zn–O bond distances ranging from 1.96–2.15 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with four HoO7 pentagonal bipyramids and edges with two equivalent HoO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.98–2.16 Å. There are ten inequivalent O sites. In the first O site, O is bonded to two equivalent Ba and four equivalent Ho atoms to form OBa2Ho4 octahedra that share corners with ten OBa2Ho4 octahedra and faces with eight equivalent OBa2Ho3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa3HoZnPt octahedra, edges with eight OBa5Zn octahedra, and faces with two equivalent OBa3HoZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the third O site, O is bonded to four Ba, one Ho, and one Pt atom to form distorted OBa4HoPt octahedra that share corners with eight OBa3HoZnPt octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa3HoZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–59°. In the fourth O site, O is bonded in a 6-coordinate geometry to three Ba, two Ho, and one Pt atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Ba, three Ho, and one Zn atom. In the sixth O site, O is bonded to four equivalent Ba, one Ho, and one Pt atom to form OBa4HoPt octahedra that share corners with nine OBa3HoZnPt octahedra, edges with five equivalent OBa4HoPt octahedra, and faces with two equivalent OBa3HoZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the seventh O site, O is bonded to three Ba, one Ho, one Pt, and one Zn atom to form distorted OBa3HoZnPt octahedra that share corners with eight OBa4HoZn octahedra and faces with five OBa3HoZnPt octahedra. The corner-sharing octahedra tilt angles range from 47–57°. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ba, three Ho, and one Zn atom. In the ninth O site, O is bonded to four Ba, one Ho, and one Zn atom to form distorted OBa4HoZn octahedra that share corners with nine OBa3HoZnPt octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Ho3Zn octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the tenth O site, O is bonded to two Ba, three Ho, and one Zn atom to form distorted OBa2Ho3Zn octahedra that share corners with ten OBa2Ho4 octahedra, edges with two equivalent OBa2Ho3Zn octahedra, and faces with four OBa2Ho4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho11(In3Ge2)2 by Materials Project

Ho11(In3Ge2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to four equivalent In and three Ge atoms. There are two shorter (3.35 Å) and two longer (3.43 Å) Ho–In bond lengths. There are a spread of Ho–Ge bond distances ranging from 3.06–3.21 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to four In and three Ge atoms. There are two shorter (3.07 Å) and two longer (3.33 Å) Ho–In bond lengths. All Ho–Ge bond lengths are 2.99 Å. In the third Ho site, Ho is bonded in a 7-coordinate geometry to three In and four Ge atoms. There are one shorter (3.27 Å) and two longer (3.44 Å) Ho–In bond lengths. There are two shorter (2.82 Å) and two longer (3.33 Å) Ho–Ge bond lengths. In the fourth Ho site, Ho is bonded in a 9-coordinate geometry to eight In and one Ge atom. There are four shorter (3.34 Å) and four longer (3.43 Å) Ho–In bond lengths. The Ho–Ge bond length is 3.52 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Ho and two In atoms. There are one shorter (2.93 Å) and one longer (3.05 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Ho and four In atoms. Both In–In bond lengths are 2.96 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Ho atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Ho atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4MgRu by Materials Project

MgHo4Ru crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ho atoms to form a mixture of corner and face-sharing MgHo9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Ho bond distances ranging from 3.31–3.56 Å. There are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Ho, and three equivalent Ru atoms. All Ho–Ho bond lengths are 3.50 Å. All Ho–Ru bond lengths are 2.81 Å. In the second Ho site, Ho is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Ho, and two equivalent Ru atoms. All Ho–Ho bond lengths are 3.63 Å. Both Ho–Ru bond lengths are 2.77 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mg, ten Ho, and two equivalent Ru atoms. All Ho–Ho bond lengths are 3.62 Å. Both Ho–Ru bond lengths are 3.50 Å. Ru is bonded in a 6-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4MgNi by Materials Project

Ho4NiMg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ho atoms to form a mixture of corner and face-sharing MgHo9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. There are a spread of Mg–Ho bond distances ranging from 3.26–3.50 Å. There are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Ho, and three equivalent Ni atoms. All Ho–Ho bond lengths are 3.48 Å. All Ho–Ni bond lengths are 2.78 Å. In the second Ho site, Ho is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Ho, and two equivalent Ni atoms. All Ho–Ho bond lengths are 3.60 Å. Both Ho–Ni bond lengths are 2.79 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mg, ten Ho, and two equivalent Ni atoms. All Ho–Ho bond lengths are 3.55 Å. Both Ho–Ni bond lengths are 3.48 Å. Ni is bonded in a 6-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho11(In3Si2)2 by Materials Project

Ho11(In3Si2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to four equivalent In and three Si atoms. There are two shorter (3.35 Å) and two longer (3.41 Å) Ho–In bond lengths. There are a spread of Ho–Si bond distances ranging from 3.04–3.16 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to four In and three Si atoms. There are two shorter (3.07 Å) and two longer (3.33 Å) Ho–In bond lengths. There are two shorter (2.96 Å) and one longer (2.97 Å) Ho–Si bond lengths. In the third Ho site, Ho is bonded in a 7-coordinate geometry to three In and four Si atoms. There are one shorter (3.29 Å) and two longer (3.44 Å) Ho–In bond lengths. There are two shorter (2.81 Å) and two longer (3.30 Å) Ho–Si bond lengths. In the fourth Ho site, Ho is bonded in a 9-coordinate geometry to eight In and one Si atom. There are four shorter (3.32 Å) and four longer (3.46 Å) Ho–In bond lengths. The Ho–Si bond length is 3.41 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Ho and two In atoms. There are one shorter (2.92 Å) and one longer (3.03 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Ho and four In atoms. Both In–In bond lengths are 2.94 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Ho atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Ho atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Rh2 by Materials Project

Ho3Rh2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Ho–Rh bond distances ranging from 2.88–3.46 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to four Rh atoms. There are two shorter (2.71 Å) and two longer (2.83 Å) Ho–Rh bond lengths. In the third Ho site, Ho is bonded to six Rh atoms to form distorted HoRh6 octahedra that share an edgeedge with one HoRh6 octahedra and an edgeedge with one HoRh4 tetrahedra. There are a spread of Ho–Rh bond distances ranging from 2.83–3.21 Å. In the fourth Ho site, Ho is bonded to four equivalent Rh atoms to form edge-sharing HoRh4 tetrahedra. All Ho–Rh bond lengths are 2.89 Å. In the fifth Ho site, Ho is bonded in a 5-coordinate geometry to six Rh atoms. There are a spread of Ho–Rh bond distances ranging from 2.75–3.44 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ho atoms. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ho atoms. In the third Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. In the fourth Rh site, Rh is bonded in a 10-coordinate geometry to eight equivalent Ho atoms. In the fifth Rh site, Rh is bonded in a 6-coordinate geometry to eight Ho atoms. In the sixth Rh site, Rh is bonded in a 10-coordinate geometry to ten Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Ga4Fe13C2 by Materials Project

Ho2Fe13Ga4C2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted bent 120 degrees geometry to seven Fe, two equivalent Ga, and two C atoms. There are a spread of Ho–Fe bond distances ranging from 3.12–3.36 Å. There are one shorter (3.12 Å) and one longer (3.50 Å) Ho–Ga bond lengths. There are one shorter (2.46 Å) and one longer (2.49 Å) Ho–C bond lengths. In the second Ho site, Ho is bonded in a distorted bent 120 degrees geometry to eight Fe, one Ga, and two C atoms. There are a spread of Ho–Fe bond distances ranging from 3.09–3.51 Å. The Ho–Ga bond length is 3.17 Å. There are one shorter (2.48 Å) and one longer (2.53 Å) Ho–C bond lengths. There are thirteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to five Fe, one Ga, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.49–2.78 Å. The Fe–Ga bond length is 2.61 Å. The Fe–C bond length is 1.84 Å. In the second Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.78 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded to two Ho, eight Fe, and two Ga atoms to form distorted FeHo2Ga2Fe8 cuboctahedra that share a cornercorner with one GaHo3GaFe8 cuboctahedra, corners with seven FeHo2Ga3Fe7 cuboctahedra, corners with four CHo2GaFe3 octahedra, edges with three FeHo2Ga3Fe7 cuboctahedra, edges with two CHo2GaFe3 octahedra, faces with two equivalent GaHo3GaFe8 cuboctahedra, and faces with seven FeHo2Ga3Fe7 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.73 Å. There are one shorter (2.53 Å) and one longer (2.61 Å) Fe–Ga bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to five Fe, one Ga, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.77 Å. The Fe–Ga bond length is 2.70 Å. The Fe–C bond length is 1.85 Å. In the fifth Fe site, Fe is bonded to two Ho, seven Fe, and three Ga atoms to form distorted FeHo2Ga3Fe7 cuboctahedra that share a cornercorner with one GaHo3GaFe8 cuboctahedra, corners with seven FeHo2Ga2Fe8 cuboctahedra, corners with four CHo2GaFe3 octahedra, edges with three FeHo2Ga2Fe8 cuboctahedra, edges with two CHo2GaFe3 octahedra, faces with two equivalent GaHo3GaFe8 cuboctahedra, and faces with seven FeHo2Ga2Fe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. There are two shorter (2.52 Å) and one longer (2.67 Å) Fe–Ga bond lengths. In the sixth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.79 Å. The Fe–C bond length is 1.83 Å. In the seventh Fe site, Fe is bonded in a 1-coordinate geometry to one Ho, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.72 Å. There are a spread of Fe–Ga bond distances ranging from 2.64–2.68 Å. In the eighth Fe site, Fe is bonded in a 3-coordinate geometry to one Ho, twelve Fe, and one Ga atom. There are a spread of Fe–Fe bond distances ranging from 2.57–2.70 Å. The Fe–Ga bond length is 2.57 Å. In the ninth Fe site, Fe is bonded to two Ho, seven Fe, and three Ga atoms to form distorted FeHo2Ga3Fe7 cuboctahedra that share a cornercorner with one GaHo3GaFe8 cuboctahedra, corners with seven FeHo2Ga2Fe8 cuboctahedra, corners with two equivalent CHo2GaFe3 octahedra, an edgeedge with one GaHo3GaFe8 cuboctahedra, edges with three FeHo2Ga2Fe8 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, faces with seven FeHo2Ga2Fe8 cuboctahedra, and faces with two equivalent CHo2Ga2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. The Fe–Fe bond length is 2.41 Å. There are one shorter (2.47 Å) and two longer (2.50 Å) Fe–Ga bond lengths. In the tenth Fe site, Fe is bonded to two Ho, eight Fe, and two Ga atoms to form distorted FeHo2Ga2Fe8 cuboctahedra that share a cornercorner with one GaHo3GaFe8 cuboctahedra, corners with seven FeHo2Ga2Fe8 cuboctahedra, corners with two equivalent CHo2Ga2Fe2 octahedra, an edgeedge with one GaHo3GaFe8 cuboctahedra, edges with three FeHo2Ga2Fe8 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, faces with seven FeHo2Ga2Fe8 cuboctahedra, and faces with two equivalent CHo2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. Both Fe–Fe bond lengths are 2.42 Å. There are one shorter (2.45 Å) and one longer (2.47 Å) Fe–Ga bond lengths. In the eleventh Fe site, Fe is bonded to two Ho, seven Fe, and three Ga atoms to form distorted FeHo2Ga3Fe7 cuboctahedra that share corners with three equivalent GaHo3GaFe8 cuboctahedra, corners with eleven FeHo2Ga2Fe8 cuboctahedra, an edgeedge with one FeHo3Ga2Fe7 cuboctahedra, an edgeedge with one GaHo3GaFe8 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, faces with nine FeHo2Ga2Fe8 cuboctahedra, and faces with four CHo2GaFe3 octahedra. The Fe–Fe bond length is 2.42 Å. There are a spread of Fe–Ga bond distances ranging from 2.47–2.52 Å. In the twelfth Fe site, Fe is bonded to three Ho, seven Fe, and two Ga atoms to form distorted FeHo3Ga2Fe7 cuboctahedra that share corners with two equivalent GaHo3GaFe8 cuboctahedra, corners with nine FeHo2Ga2Fe8 cuboctahedra, corners with four CHo2GaFe3 octahedra, an edgeedge with one GaHo3GaFe8 cuboctahedra, edges with three FeHo2Ga3Fe7 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, faces with seven FeHo2Ga2Fe8 cuboctahedra, and faces with two CHo2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are one shorter (2.54 Å) and one longer (2.56 Å) Fe–Ga bond lengths. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to four Fe, one Ga, and one C atom. The Fe–Ga bond length is 2.54 Å. The Fe–C bond length is 1.86 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a single-bond geometry to four Fe, one Ga, and one C atom. The Ga–Ga bond length is 2.64 Å. The Ga–C bond length is 2.08 Å. In the second Ga site, Ga is bonded to three Ho, eight Fe, and one Ga atom to form distorted GaHo3GaFe8 cuboctahedra that share corners with two equivalent GaHo3GaFe8 cuboctahedra, corners with nine FeHo2Ga2Fe8 cuboctahedra, corners with four CHo2GaFe3 octahedra, edges with four FeHo2Ga3Fe7 cuboctahedra, faces with eight FeHo2Ga2Fe8 cuboctahedra, and faces with two CHo2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. In the third Ga site, Ga is bonded in a single-bond geometry to five Fe and one C atom. The Ga–C bond length is 2.16 Å. In the fourth Ga site, Ga is bonded in a single-bond geometry to five Fe and one C atom. The Ga–C bond length is 2.11 Å. There are two inequivalent C sites. In the first C site, C is bonded to two Ho, three Fe, and one Ga atom to form CHo2GaFe3 octahedra that share corners with two equivalent GaHo3GaFe8 cuboctahedra, corners with eight FeHo2Ga2Fe8 cuboctahedra, corners with two equivalent CHo2Ga2Fe2 octahedra, edges with two FeHo2Ga2Fe8 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, and faces with five FeHo2Ga3Fe7 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. In the second C site, C is bonded to two Ho, two Fe, and two Ga atoms to form CHo2Ga2Fe2 octahedra that share corners with two equivalent GaHo3GaFe8 cuboctahedra, corners with eight FeHo2Ga2Fe8 cuboctahedra, corners with two equivalent CHo2GaFe3 octahedra, edges with two FeHo2Ga2Fe8 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, and faces with five FeHo2Ga3Fe7 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoNiSn2 by Materials Project

HoNiSn2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Ho–Ni bond distances ranging from 3.27–3.50 Å. There are a spread of Ho–Sn bond distances ranging from 3.11–3.19 Å. In the second Ho site, Ho is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Ho–Ni bond lengths are 3.05 Å. There are a spread of Ho–Sn bond distances ranging from 3.14–3.51 Å. In the third Ho site, Ho is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.14 Å) and two longer (3.22 Å) Ho–Ni bond lengths. There are a spread of Ho–Sn bond distances ranging from 3.13–3.58 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to five Ho and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.75 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to three Ho and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.49–2.79 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Ho and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.69 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Ho, three equivalent Ni, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Ho and three Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to four Ho and two Ni atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to four Ho and three Ni atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Ho, three Ni, and one Sn atom. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to four Ho and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Ir2 by Materials Project

Ho3Ir2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Ho–Ir bond distances ranging from 2.88–3.46 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to four Ir atoms. There are two shorter (2.71 Å) and two longer (2.83 Å) Ho–Ir bond lengths. In the third Ho site, Ho is bonded to six Ir atoms to form distorted HoIr6 octahedra that share an edgeedge with one HoIr6 octahedra and an edgeedge with one HoIr4 tetrahedra. There are a spread of Ho–Ir bond distances ranging from 2.85–3.21 Å. In the fourth Ho site, Ho is bonded to four equivalent Ir atoms to form edge-sharing HoIr4 tetrahedra. All Ho–Ir bond lengths are 2.89 Å. In the fifth Ho site, Ho is bonded in a 5-coordinate geometry to six Ir atoms. There are a spread of Ho–Ir bond distances ranging from 2.77–3.43 Å. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ho atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ho atoms. In the third Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. In the fourth Ir site, Ir is bonded in a 10-coordinate geometry to eight equivalent Ho atoms. In the fifth Ir site, Ir is bonded in a 6-coordinate geometry to eight Ho atoms. In the sixth Ir site, Ir is bonded in a 10-coordinate geometry to ten Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Co7B3 by Materials Project

Ho2Co7B3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to two equivalent Ho, twelve equivalent Co, and six equivalent B atoms. Both Ho–Ho bond lengths are 3.06 Å. All Ho–Co bond lengths are 2.91 Å. All Ho–B bond lengths are 2.89 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to one Ho, twelve Co, and six equivalent B atoms. There are six shorter (2.85 Å) and six longer (2.95 Å) Ho–Co bond lengths. All Ho–B bond lengths are 2.89 Å. In the third Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Ho–Co bond lengths are 2.89 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Co atoms. All Co–Co bond lengths are 2.44 Å. In the second Co site, Co is bonded in a distorted square co-planar geometry to four Ho and four B atoms. All Co–B bond lengths are 2.07 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Ho, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Ho and six Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Ho and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoTh by Materials Project

ThHo is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Ho atoms to form ThHo6Th6 cuboctahedra that share corners with twelve ThHo6Th6 cuboctahedra, edges with twelve ThHo6Th6 cuboctahedra, edges with twelve HoHo6Th6 cuboctahedra, faces with six equivalent ThHo6Th6 cuboctahedra, and faces with twelve HoHo6Th6 cuboctahedra. All Th–Th bond lengths are 3.55 Å. All Th–Ho bond lengths are 3.54 Å. In the second Th site, Th is bonded to ten equivalent Th and six Ho atoms to form ThHo6Th10 cuboctahedra that share corners with ten HoHo6Th6 cuboctahedra, corners with twelve ThHo6Th6 cuboctahedra, edges with eight HoHo6Th6 cuboctahedra, edges with sixteen ThHo6Th6 cuboctahedra, faces with sixteen equivalent ThHo6Th10 cuboctahedra, and faces with eighteen HoHo6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.55–7.10 Å. All Th–Ho bond lengths are 3.54 Å. There are three inequivalent Ho sites. In the first Ho site, Ho is bonded to six equivalent Th and six equivalent Ho atoms to form HoHo6Th6 cuboctahedra that share corners with twelve HoHo6Th6 cuboctahedra, edges with twelve equivalent ThHo6Th6 cuboctahedra, edges with twelve HoHo6Th6 cuboctahedra, faces with six equivalent HoHo6Th6 cuboctahedra, and faces with twelve equivalent ThHo6Th6 cuboctahedra. All Ho–Ho bond lengths are 3.55 Å. In the second Ho site, Ho is bonded to six Th and six equivalent Ho atoms to form HoHo6Th6 cuboctahedra that share corners with five equivalent ThHo6Th10 cuboctahedra, corners with twelve HoHo6Th6 cuboctahedra, edges with ten ThHo6Th6 cuboctahedra, edges with twelve HoHo6Th6 cuboctahedra, faces with six equivalent HoHo6Th6 cuboctahedra, and faces with fifteen ThHo6Th6 cuboctahedra. All Ho–Th bond lengths are 3.54 Å. All Ho–Ho bond lengths are 3.55 Å. In the third Ho site, Ho is bonded to six Th and six equivalent Ho atoms to form HoHo6Th6 cuboctahedra that share corners with five equivalent ThHo6Th10 cuboctahedra, corners with twelve HoHo6Th6 cuboctahedra, edges with ten ThHo6Th6 cuboctahedra, edges with twelve HoHo6Th6 cuboctahedra, faces with six equivalent HoHo6Th6 cuboctahedra, and faces with fifteen ThHo6Th6 cuboctahedra. All Ho–Ho bond lengths are 3.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(NiRu2)2 by Materials Project

Ho3(Ru2Ni)2 is Hexagonal Laves-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to eight Ru and four Ni atoms. There are a spread of Ho–Ru bond distances ranging from 3.04–3.12 Å. There are a spread of Ho–Ni bond distances ranging from 3.01–3.12 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to seven Ru and five Ni atoms. There are a spread of Ho–Ru bond distances ranging from 3.04–3.09 Å. There are a spread of Ho–Ni bond distances ranging from 3.00–3.14 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to nine Ru and three equivalent Ni atoms. There are a spread of Ho–Ru bond distances ranging from 3.04–3.15 Å. There are a spread of Ho–Ni bond distances ranging from 3.02–3.12 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded to six Ho, four Ru, and two equivalent Ni atoms to form distorted RuHo6Ni2Ru4 cuboctahedra that share corners with five NiHo6Ni2Ru4 cuboctahedra, corners with thirteen RuHo6Ni2Ru4 cuboctahedra, edges with two equivalent NiHo6Ni2Ru4 cuboctahedra, edges with four equivalent RuHo6Ni2Ru4 cuboctahedra, faces with six NiHo6Ni2Ru4 cuboctahedra, and faces with twelve RuHo6Ni3Ru3 cuboctahedra. There are a spread of Ru–Ru bond distances ranging from 2.61–2.67 Å. There are one shorter (2.62 Å) and one longer (2.63 Å) Ru–Ni bond lengths. In the second Ru site, Ru is bonded to six Ho, three Ru, and three Ni atoms to form RuHo6Ni3Ru3 cuboctahedra that share corners with six NiHo6Ni2Ru4 cuboctahedra, corners with twelve RuHo6Ni2Ru4 cuboctahedra, edges with six equivalent RuHo6Ni3Ru3 cuboctahedra, faces with nine RuHo6Ni2Ru4 cuboctahedra, and faces with nine NiHo6Ni2Ru4 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.61 Å) Ru–Ru bond lengths. There are two shorter (2.62 Å) and one longer (2.66 Å) Ru–Ni bond lengths. In the third Ru site, Ru is bonded to six equivalent Ho, four Ru, and two equivalent Ni atoms to form RuHo6Ni2Ru4 cuboctahedra that share corners with four equivalent NiHo6Ru6 cuboctahedra, corners with fourteen RuHo6Ni2Ru4 cuboctahedra, edges with six equivalent RuHo6Ni2Ru4 cuboctahedra, faces with six equivalent NiHo6Ru6 cuboctahedra, and faces with twelve RuHo6Ni2Ru4 cuboctahedra. Both Ru–Ru bond lengths are 2.60 Å. Both Ru–Ni bond lengths are 2.63 Å. In the fourth Ru site, Ru is bonded to six Ho, two equivalent Ru, and four Ni atoms to form RuHo6Ni4Ru2 cuboctahedra that share corners with four equivalent NiHo6Ru6 cuboctahedra, corners with fourteen RuHo6Ni2Ru4 cuboctahedra, edges with six RuHo6Ni2Ru4 cuboctahedra, faces with eight RuHo6Ni2Ru4 cuboctahedra, and faces with ten NiHo6Ni2Ru4 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Ru–Ni bond lengths. In the fifth Ru site, Ru is bonded to six Ho, four Ru, and two equivalent Ni atoms to form RuHo6Ni2Ru4 cuboctahedra that share corners with six NiHo6Ni2Ru4 cuboctahedra, corners with twelve RuHo6Ni2Ru4 cuboctahedra, edges with six RuHo6Ni4Ru2 cuboctahedra, faces with seven NiHo6Ni2Ru4 cuboctahedra, and faces with eleven RuHo6Ni2Ru4 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.64 Å) Ru–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ho, four Ru, and two equivalent Ni atoms to form NiHo6Ni2Ru4 cuboctahedra that share corners with six NiHo6Ni2Ru4 cuboctahedra, corners with twelve RuHo6Ni2Ru4 cuboctahedra, edges with six NiHo6Ni2Ru4 cuboctahedra, faces with four equivalent NiHo6Ni2Ru4 cuboctahedra, and faces with fourteen RuHo6Ni2Ru4 cuboctahedra. Both Ni–Ni bond lengths are 2.62 Å. In the second Ni site, Ni is bonded to six Ho and six Ru atoms to form NiHo6Ru6 cuboctahedra that share corners with eight NiHo6Ni2Ru4 cuboctahedra, corners with ten RuHo6Ni2Ru4 cuboctahedra, edges with six NiHo6Ni2Ru4 cuboctahedra, a faceface with one NiHo6Ni2Ru4 cuboctahedra, and faces with seventeen RuHo6Ni2Ru4 cuboctahedra. In the third Ni site, Ni is bonded to six Ho, four Ru, and two equivalent Ni atoms to form NiHo6Ni2Ru4 cuboctahedra that share corners with eight NiHo6Ru6 cuboctahedra, corners with ten RuHo6Ni2Ru4 cuboctahedra, edges with two equivalent NiHo6Ni2Ru4 cuboctahedra, edges with four equivalent RuHo6Ni2Ru4 cuboctahedra, faces with six NiHo6Ni2Ru4 cuboctahedra, and faces with twelve RuHo6Ni3Ru3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho10Si17 by Materials Project

Ho10Si17 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to ten Si atoms. There are a spread of Ho–Si bond distances ranging from 2.90–3.31 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Ho–Si bond distances ranging from 2.90–3.25 Å. In the third Ho site, Ho is bonded in a 8-coordinate geometry to eleven Si atoms. There are a spread of Ho–Si bond distances ranging from 2.93–3.37 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. There are one shorter (2.34 Å) and two longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Ho and two equivalent Si atoms. Both Si–Si bond lengths are 2.39 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Ho and two Si atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.33–2.40 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to six Ho and two Si atoms. In the sixth Si site, Si is bonded in a 6-coordinate geometry to six Ho and two Si atoms. The Si–Si bond length is 2.43 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. The Si–Si bond length is 2.42 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. The Si–Si bond length is 2.40 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. In the tenth Si site, Si is bonded in a 8-coordinate geometry to six Ho and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho10Te7S10 by Materials Project

Ho10Te7S10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to four Te+1.43- and four S2- atoms. There are a spread of Ho–Te bond distances ranging from 3.23–3.33 Å. There are a spread of Ho–S bond distances ranging from 2.70–2.81 Å. In the second Ho3+ site, Ho3+ is bonded to three Te+1.43- and four S2- atoms to form distorted HoTe3S4 pentagonal bipyramids that share corners with two HoTe2S4 octahedra, a cornercorner with one HoTe3S4 pentagonal bipyramid, corners with four SHo4Te2 trigonal pyramids, edges with two HoTe2S4 octahedra, edges with two HoTe3S4 pentagonal bipyramids, and a faceface with one HoTe3S4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 10–28°. There are a spread of Ho–Te bond distances ranging from 3.09–3.29 Å. There are a spread of Ho–S bond distances ranging from 2.68–2.76 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to four Te+1.43- and four S2- atoms. There are a spread of Ho–Te bond distances ranging from 3.26–3.35 Å. There are a spread of Ho–S bond distances ranging from 2.70–2.80 Å. In the fourth Ho3+ site, Ho3+ is bonded to two Te+1.43- and four S2- atoms to form distorted HoTe2S4 octahedra that share a cornercorner with one HoTe2S4 octahedra, corners with two HoTe3S4 pentagonal bipyramids, edges with four HoTe2S4 octahedra, and edges with two HoTe3S4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are one shorter (3.11 Å) and one longer (3.15 Å) Ho–Te bond lengths. There are a spread of Ho–S bond distances ranging from 2.68–2.72 Å. In the fifth Ho3+ site, Ho3+ is bonded to three Te+1.43- and four S2- atoms to form distorted HoTe3S4 pentagonal bipyramids that share corners with two HoTe2S4 octahedra, a cornercorner with one HoTe3S4 pentagonal bipyramid, corners with four SHo4Te2 trigonal pyramids, edges with three HoTe2S4 octahedra, an edgeedge with one HoTe3S4 pentagonal bipyramid, and a faceface with one HoTe3S4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–24°. There are a spread of Ho–Te bond distances ranging from 3.10–3.29 Å. There are one shorter (2.68 Å) and three longer (2.75 Å) Ho–S bond lengths. In the sixth Ho3+ site, Ho3+ is bonded to two Te+1.43- and four S2- atoms to form distorted HoTe2S4 octahedra that share a cornercorner with one HoTe2S4 octahedra, corners with two HoTe3S4 pentagonal bipyramids, edges with four HoTe2S4 octahedra, and edges with three HoTe3S4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. Both Ho–Te bond lengths are 3.13 Å. There are a spread of Ho–S bond distances ranging from 2.68–2.70 Å. In the seventh Ho3+ site, Ho3+ is bonded to two Te+1.43- and four S2- atoms to form distorted HoTe2S4 octahedra that share a cornercorner with one HoTe2S4 octahedra, corners with two HoTe3S4 pentagonal bipyramids, edges with four HoTe2S4 octahedra, and edges with three HoTe3S4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are one shorter (3.10 Å) and one longer (3.13 Å) Ho–Te bond lengths. There are three shorter (2.69 Å) and one longer (2.71 Å) Ho–S bond lengths. In the eighth Ho3+ site, Ho3+ is bonded to three Te+1.43- and four S2- atoms to form distorted HoTe3S4 pentagonal bipyramids that share corners with two HoTe2S4 octahedra, a cornercorner with one HoTe3S4 pentagonal bipyramid, corners with seven SHo4Te2 trigonal pyramids, edges with three HoTe2S4 octahedra, an edgeedge with one HoTe3S4 pentagonal bipyramid, and a faceface with one HoTe3S4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–25°. There are a spread of Ho–Te bond distances ranging from 3.10–3.30 Å. There are a spread of Ho–S bond distances ranging from 2.68–2.75 Å. In the ninth Ho3+ site, Ho3+ is bonded to two Te+1.43- and four S2- atoms to form distorted HoTe2S4 octahedra that share a cornercorner with one HoTe2S4 octahedra, corners with two HoTe3S4 pentagonal bipyramids, edges with four HoTe2S4 octahedra, and edges with two HoTe3S4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are one shorter (3.11 Å) and one longer (3.16 Å) Ho–Te bond lengths. There are a spread of Ho–S bond distances ranging from 2.68–2.71 Å. In the tenth Ho3+ site, Ho3+ is bonded to three Te+1.43- and four S2- atoms to form distorted HoTe3S4 pentagonal bipyramids that share corners with two HoTe2S4 octahedra, a cornercorner with one HoTe3S4 pentagonal bipyramid, corners with seven SHo4Te2 trigonal pyramids, edges with two HoTe2S4 octahedra, edges with two HoTe3S4 pentagonal bipyramids, and a faceface with one HoTe3S4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–28°. There are a spread of Ho–Te bond distances ranging from 3.11–3.30 Å. There are a spread of Ho–S bond distances ranging from 2.67–2.75 Å. There are seven inequivalent Te+1.43- sites. In the first Te+1.43- site, Te+1.43- is bonded in a 10-coordinate geometry to four Ho3+, two Te+1.43-, and four S2- atoms. There are one shorter (2.84 Å) and one longer (3.65 Å) Te–Te bond lengths. There are a spread of Te–S bond distances ranging from 3.74–3.82 Å. In the second Te+1.43- site, Te+1.43- is bonded in a 4-coordinate geometry to four Ho3+, one Te+1.43-, and four S2- atoms. The Te–Te bond length is 2.81 Å. There are a spread of Te–S bond distances ranging from 3.75–3.84 Å. In the third Te+1.43- site, Te+1.43- is bonded in a 4-coordinate geometry to four Ho3+ and one Te+1.43- atom. In the fourth Te+1.43- site, Te+1.43- is bonded in a square co-planar geometry to four Ho3+ and one Te+1.43- atom. The Te–Te bond length is 3.89 Å. In the fifth Te+1.43- site, Te+1.43- is bonded in a rectangular see-saw-like geometry to four Ho3+ and one Te+1.43- atom. In the sixth Te+1.43- site, Te+1.43- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the seventh Te+1.43- site, Te+1.43- is bonded in a 10-coordinate geometry to four Ho3+, two Te+1.43-, and four S2- atoms. There are a spread of Te–S bond distances ranging from 3.73–3.86 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ho3+ and two Te+1.43- atoms to form distorted SHo4Te2 trigonal pyramids that share corners with four HoTe3S4 pentagonal bipyramids, corners with three SHo4Te trigonal pyramids, and edges with seven SHo4Te2 trigonal pyramids. In the second S2- site, S2- is bonded to four Ho3+ and two Te+1.43- atoms to form distorted SHo4Te2 trigonal pyramids that share corners with four HoTe3S4 pentagonal bipyramids, corners with four SHo4Te trigonal pyramids, and edges with six SHo4Te2 trigonal pyramids. In the third S2- site, S2- is bonded to four Ho3+ and one Te+1.43- atom to form distorted SHo4Te trigonal pyramids that share corners with two HoTe3S4 pentagonal bipyramids, corners with four SHo4Te2 trigonal pyramids, and edges with five SHo4Te2 trigonal pyramids. In the fourth S2- site, S2- is bonded to four Ho3+ and one Te+1.43- atom to form distorted SHo4Te trigonal pyramids that share corners with two HoTe3S4 pentagonal bipyramids, corners with five SHo4Te2 trigonal pyramids, and edges with five SHo4Te2 trigonal pyramids. In the fifth S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 trigonal pyramids that share corners with three SHo4Te2 trigonal pyramids and edges with four SHo4Te trigonal pyramids. In the sixth S2- site, S2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ and one Te+1.43- atom. In the eighth S2- site, S2- is bonded to four Ho3+ and one Te+1.43- atom to form distorted SHo4Te trigonal pyramids that share corners with two HoTe3S4 pentagonal bipyramids, corners with four SHo4Te2 trigonal pyramids, and edges with four SHo4Te trigonal pyramids. In the ninth S2- site, S2- is bonded to four Ho3+ and two Te+1.43- atoms to form distorted SHo4Te2 trigonal pyramids that share corners with four HoTe3S4 pentagonal bipyramids, corners with four SHo4Te2 trigonal pyramids, and edges with six SHo4Te2 trigonal pyramids. In the tenth S2- site, S2- is bonded to four Ho3+ and two Te+1.43- atoms to form distorted SHo4Te2 trigonal pyramids that share corners with four HoTe3S4 pentagonal bipyramids, corners with three SHo4Te2 trigonal pyramids, and edges with six SHo4Te2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho20Cu6(Pb3S14)3 by Materials Project

Ho20Cu6(Pb3S14)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, corners with two PbS7 pentagonal bipyramids, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–41°. There are a spread of Ho–S bond distances ranging from 2.70–2.80 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, a cornercorner with one PbS7 pentagonal bipyramid, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–39°. There are a spread of Ho–S bond distances ranging from 2.71–2.75 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ho–S bond distances ranging from 2.70–2.77 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–38°. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the fifth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–40°. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the sixth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–41°. There are a spread of Ho–S bond distances ranging from 2.70–2.78 Å. In the seventh Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with two HoS6 octahedra, an edgeedge with one HoS7 pentagonal bipyramid, edges with two PbS7 pentagonal bipyramids, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Ho–S bond distances ranging from 2.67–2.75 Å. In the eighth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with two HoS6 octahedra, an edgeedge with one HoS7 pentagonal bipyramid, an edgeedge with one PbS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Ho–S bond distances ranging from 2.69–2.82 Å. In the ninth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, a cornercorner with one PbS7 pentagonal bipyramid, edges with two HoS6 octahedra, edges with two PbS7 pentagonal bipyramids, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Ho–S bond distances ranging from 2.66–2.78 Å. In the tenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, edges with two HoS6 octahedra, an edgeedge with one HoS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Ho–S bond distances ranging from 2.64–2.81 Å. In the eleventh Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with two HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Ho–S bond distances ranging from 2.64–2.80 Å. In the twelfth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with two HoS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Ho–S bond distances ranging from 2.70–2.77 Å. In the thirteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, corners with three PbS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with five HoS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–48°. There are a spread of Ho–S bond distances ranging from 2.68–2.77 Å. In the fourteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, corners with two equivalent HoS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, and edges with five HoS6 octahedra. The corner-sharing octahedra tilt angles range from 4–63°. There are a spread of Ho–S bond distances ranging from 2.69–2.83 Å. In the fifteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, corners with two equivalent PbS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with five HoS6 octahedra, and an edgeedge with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Ho–S bond distances ranging from 2.66–2.80 Å. In the sixteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, and edges with five HoS6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of Ho–S bond distances ranging from 2.63–2.85 Å. In the seventeenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, and edges with five HoS6 octahedra. The corner-sharing octahedra tilt angles range from 7–56°. There are a spread of Ho–S bond distances ranging from 2.62–2.85 Å. In the eighteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, edges with five HoS6 octahedra, and an edgeedge with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–57°. There are a spread of Ho–S bond distances ranging from 2.69–2.81 Å. In the nineteenth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.63–3.23 Å. In the twentieth Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with eight HoS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with four HoS6 octahedra, and a faceface with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 23–70°. There are a spread of Ho–S bond distances ranging from 2.62–3.19 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.33–2.37 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cu–S bond distances ranging from 2.29–2.37 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.33–2.38 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.32 Å) and three longer (2.36 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.33–2.36 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.33 Å) and three longer (2.36 Å) Cu–S bond lengths. There are nine inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.45 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.44 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.88–3.40 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.49 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.45 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.37 Å. In the seventh Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share corners with eight HoS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with four HoS6 octahedra, a faceface with one HoS7 pentagonal bipyramid, and a faceface with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–74°. There are a spread of Pb–S bond distances ranging from 2.84–3.24 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.24 Å. In the ninth Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share corners with eight HoS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with four HoS6 octahedra, and a faceface with one PbS7 pentagonal bipy

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4Si3Ge by Materials Project

Ho4GeSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to one Ge and six Si atoms. The Ho–Ge bond length is 2.96 Å. There are four shorter (2.94 Å) and two longer (3.12 Å) Ho–Si bond lengths. In the second Ho site, Ho is bonded in a 5-coordinate geometry to two equivalent Ge and five Si atoms. Both Ho–Ge bond lengths are 3.15 Å. There are four shorter (2.94 Å) and one longer (2.96 Å) Ho–Si bond lengths. In the third Ho site, Ho is bonded in a 5-coordinate geometry to four equivalent Ge and three Si atoms. All Ho–Ge bond lengths are 2.94 Å. There are one shorter (2.96 Å) and two longer (3.15 Å) Ho–Si bond lengths. In the fourth Ho site, Ho is bonded in a 5-coordinate geometry to seven Si atoms. There are five shorter (2.94 Å) and two longer (3.13 Å) Ho–Si bond lengths. Ge is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. Both Ge–Si bond lengths are 2.56 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. Both Si–Si bond lengths are 2.53 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4US7 by Materials Project

UHo4S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. U is bonded to six S atoms to form US6 octahedra that share corners with three HoS6 octahedra, corners with six HoS7 pentagonal bipyramids, edges with two equivalent US6 octahedra, edges with three equivalent HoS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–56°. There are a spread of U–S bond distances ranging from 2.70–2.82 Å. There are four inequivalent Ho sites. In the first Ho site, Ho is bonded to seven S atoms to form distorted HoS7 pentagonal bipyramids that share corners with four equivalent US6 octahedra, corners with four HoS6 octahedra, an edgeedge with one US6 octahedra, edges with three equivalent HoS6 octahedra, edges with two equivalent HoS7 pentagonal bipyramids, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–65°. There are a spread of Ho–S bond distances ranging from 2.73–2.95 Å. In the second Ho site, Ho is bonded to seven S atoms to form distorted HoS7 pentagonal bipyramids that share corners with two equivalent US6 octahedra, corners with six HoS6 octahedra, edges with four HoS6 octahedra, edges with two equivalent HoS7 pentagonal bipyramids, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Ho–S bond distances ranging from 2.72–2.96 Å. In the third Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share a cornercorner with one US6 octahedra, a cornercorner with one HoS6 octahedra, corners with four HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, and edges with six HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Ho–S bond distances ranging from 2.66–2.73 Å. In the fourth Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share a cornercorner with one HoS6 octahedra, corners with two equivalent US6 octahedra, corners with six HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, edges with three equivalent US6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–57°. There are a spread of Ho–S bond distances ranging from 2.68–2.79 Å. There are seven inequivalent S sites. In the first S site, S is bonded to one U and four Ho atoms to form SHo4U trigonal bipyramids that share corners with five SHo3U tetrahedra, corners with four SHo5 trigonal bipyramids, an edgeedge with one SHo4 tetrahedra, and edges with five SHo4U trigonal bipyramids. In the second S site, S is bonded to two equivalent U and three Ho atoms to form SHo3U2 trigonal bipyramids that share corners with five SHo3U tetrahedra, corners with four SHo5 trigonal bipyramids, an edgeedge with one SHo3U tetrahedra, and edges with five SHo4U trigonal bipyramids. In the third S site, S is bonded to five Ho atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent SHo3U tetrahedra, corners with six SHo4U trigonal bipyramids, edges with three SHo3U tetrahedra, and edges with six SHo3U2 trigonal bipyramids. In the fourth S site, S is bonded to five Ho atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent SHo4 tetrahedra, corners with six SHo4U trigonal bipyramids, edges with three SHo3U tetrahedra, and edges with six SHo4U trigonal bipyramids. In the fifth S site, S is bonded to one U and three Ho atoms to form distorted SHo3U tetrahedra that share corners with three SHo3U tetrahedra, corners with nine SHo4U trigonal bipyramids, and edges with four SHo3U2 trigonal bipyramids. In the sixth S site, S is bonded to four Ho atoms to form distorted SHo4 tetrahedra that share corners with three SHo3U tetrahedra, corners with nine SHo4U trigonal bipyramids, and edges with four SHo4U trigonal bipyramids. In the seventh S site, S is bonded in a rectangular see-saw-like geometry to two equivalent U and two equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4MgRh by Materials Project

MgHo4Rh crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ho atoms to form a mixture of corner and face-sharing MgHo9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. There are a spread of Mg–Ho bond distances ranging from 3.30–3.54 Å. There are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Ho, and two equivalent Rh atoms. All Ho–Ho bond lengths are 3.63 Å. Both Ho–Rh bond lengths are 2.81 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mg, ten Ho, and two equivalent Rh atoms. There are two shorter (3.52 Å) and four longer (3.58 Å) Ho–Ho bond lengths. Both Ho–Rh bond lengths are 3.51 Å. In the third Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Ho, and three equivalent Rh atoms. All Ho–Rh bond lengths are 2.81 Å. Rh is bonded in a 6-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗