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DOE OSTI2020

Materials Data on SrHo31Al2Si14N13O59 by Materials Project

SrHo31Al2Si14N13O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Sr–O bond distances ranging from 2.32–2.71 Å. There are thirty-one inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to one N and five O atoms. The Ho–N bond length is 2.27 Å. There are a spread of Ho–O bond distances ranging from 2.12–2.65 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to one N and six O atoms. The Ho–N bond length is 2.63 Å. There are a spread of Ho–O bond distances ranging from 2.18–2.46 Å. In the third Ho site, Ho is bonded in a 8-coordinate geometry to one N and seven O atoms. The Ho–N bond length is 2.63 Å. There are a spread of Ho–O bond distances ranging from 2.21–3.07 Å. In the fourth Ho site, Ho is bonded in a 6-coordinate geometry to one N and five O atoms. The Ho–N bond length is 2.81 Å. There are a spread of Ho–O bond distances ranging from 2.21–2.46 Å. In the fifth Ho site, Ho is bonded in a 7-coordinate geometry to one N and five O atoms. The Ho–N bond length is 2.25 Å. There are a spread of Ho–O bond distances ranging from 2.18–2.61 Å. In the sixth Ho site, Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.14–2.47 Å. In the seventh Ho site, Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.16–2.60 Å. In the eighth Ho site, Ho is bonded in a 7-coordinate geometry to one N and six O atoms. The Ho–N bond length is 2.65 Å. There are a spread of Ho–O bond distances ranging from 2.19–2.54 Å. In the ninth Ho site, Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.65 Å. In the tenth Ho site, Ho is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ho–O bond distances ranging from 2.13–2.28 Å. In the eleventh Ho site, Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.60 Å. In the twelfth Ho site, Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.19–2.51 Å. In the thirteenth Ho site, Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.18–2.44 Å. In the fourteenth Ho site, Ho is bonded in a 8-coordinate geometry to one N and seven O atoms. The Ho–N bond length is 2.64 Å. There are a spread of Ho–O bond distances ranging from 2.21–2.82 Å. In the fifteenth Ho site, Ho is bonded in a 5-coordinate geometry to one N and four O atoms. The Ho–N bond length is 2.43 Å. There are a spread of Ho–O bond distances ranging from 2.19–2.31 Å. In the sixteenth Ho site, Ho is bonded in a 6-coordinate geometry to two N and four O atoms. There are one shorter (2.17 Å) and one longer (2.39 Å) Ho–N bond lengths. There are a spread of Ho–O bond distances ranging from 2.19–2.71 Å. In the seventeenth Ho site, Ho is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Ho–O bond distances ranging from 2.09–2.35 Å. In the eighteenth Ho site, Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.64 Å. In the nineteenth 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 2.12–2.92 Å. In the twentieth Ho site, Ho is bonded in a 7-coordinate geometry to one N and six O atoms. The Ho–N bond length is 2.27 Å. There are a spread of Ho–O bond distances ranging from 2.17–3.08 Å. In the twenty-first Ho site, Ho is bonded in a 4-coordinate geometry to two N and three O atoms. There are one shorter (2.33 Å) and one longer (2.87 Å) Ho–N bond lengths. There are a spread of Ho–O bond distances ranging from 2.05–2.40 Å. In the twenty-second Ho site, Ho is bonded in a 6-coordinate geometry to three N and three O atoms. There are one shorter (2.40 Å) and two longer (2.41 Å) Ho–N bond lengths. There are two shorter (2.21 Å) and one longer (2.61 Å) Ho–O bond lengths. In the twenty-third 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 2.21–2.75 Å. In the twenty-fourth 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 2.15–2.79 Å. In the twenty-fifth Ho site, Ho is bonded in a 6-coordinate geometry to one N and five O atoms. The Ho–N bond length is 2.39 Å. There are a spread of Ho–O bond distances ranging from 2.18–2.48 Å. In the twenty-sixth Ho site, Ho is bonded in a 6-coordinate geometry to one N and five O atoms. The Ho–N bond length is 2.33 Å. There are a spread of Ho–O bond distances ranging from 2.18–2.54 Å. In the twenty-seventh Ho site, Ho is bonded in a 7-coordinate geometry to two N and five O atoms. There are one shorter (2.34 Å) and one longer (2.73 Å) Ho–N bond lengths. There are a spread of Ho–O bond distances ranging from 2.18–2.75 Å. In the twenty-eighth Ho site, Ho is bonded to one N and six O atoms to form distorted HoNO6 pentagonal bipyramids that share a cornercorner with one SiNO3 tetrahedra, a cornercorner with one OHo3N tetrahedra, and an edgeedge with one SiNO3 tetrahedra. The Ho–N bond length is 2.40 Å. There are a spread of Ho–O bond distances ranging from 2.20–2.60 Å. In the twenty-ninth Ho site, Ho is bonded in a 7-coordinate geometry to two N and five O atoms. There are one shorter (2.52 Å) and one longer (2.60 Å) Ho–N bond lengths. There are a spread of Ho–O bond distances ranging from 2.29–2.44 Å. In the thirtieth Ho site, Ho is bonded in a 7-coordinate geometry to four N and four O atoms. There are a spread of Ho–N bond distances ranging from 2.20–3.13 Å. There are a spread of Ho–O bond distances ranging from 2.21–2.76 Å. In the thirty-first Ho site, Ho is bonded in a 3-coordinate geometry to one N and three O atoms. The Ho–N bond length is 2.53 Å. There are one shorter (2.08 Å) and two longer (2.13 Å) Ho–O bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to one N and three O atoms to form AlNO3 tetrahedra that share corners with two SiNO3 tetrahedra. The Al–N bond length is 1.84 Å. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. In the second Al site, Al is bonded in a tetrahedral geometry to one N and three O atoms. The Al–N bond length is 1.89 Å. There is two shorter (1.77 Å) and one longer (1.81 Å) Al–O bond length. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one N and two O atoms. The Si–N bond length is 1.71 Å. There is one shorter (1.68 Å) and one longer (1.73 Å) Si–O bond length. In the second Si site, Si is bonded to one N and three O atoms to form SiNO3 tetrahedra that share an edgeedge with one HoNO6 pentagonal bipyramid. The Si–N bond length is 1.73 Å. There is two shorter (1.66 Å) and one longer (1.68 Å) Si–O bond length. In the third Si site, Si is bonded to two N and two O atoms to form corner-sharing SiN2O2 tetrahedra. There is one shorter (1.73 Å) and one longer (1.75 Å) Si–N bond length. There is one shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. In the fourth Si site, Si is bonded to one N and three O atoms to form edge-sharing SiNO3 tetrahedra. The Si–N bond length is 1.72 Å. There are a spread of Si–O bond distances ranging from 1.64–1.72 Å. In the fifth Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one N and two O atoms. The Si–N bond length is 1.80 Å. There is one shorter (1.69 Å) and one longer (1.73 Å) Si–O bond length. In the sixth Si site, Si is bonded to two N and two O atoms to form corner-sharing SiN2O2 tetrahedra. There is one shorter (1.70 Å) and one longer (1.74 Å) Si–N bond length. There is one shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. In the seventh Si site, Si is bonded to one N and three O atoms to form corner-sharing SiNO3 tetrahedra. The Si–N bond length is 1.74 Å. There are a spread of Si–O bond distances ranging from 1.62–1.72 Å. In the eighth Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. All Si–O bond lengths are 1.66 Å. In the ninth Si site, Si is bonded in a distorted trigonal planar geometry to two N and one O atom. There is one shorter (1.63 Å) and one longer (1.66 Å) Si–N bond length. The Si–O bond length is 1.63 Å. In the tenth Si site, Si is bonded to one N and three O atoms to form corner-sharing SiNO3 tetrahedra. The Si–N bond length is 1.71 Å. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the eleventh Si site, Si is bonded to two N and two O atoms to form SiN2O2 tetrahedra that share a cornercorner with one AlNO3 tetrahedra and an edgeedge with one SiNO3 tetrahedra. There is one shorter (1.65 Å) and one longer (1.74 Å) Si–N bond length. There is one shorter (1.73 Å) and one longer (1.74 Å) Si–O bond length. In the twelfth Si site, Si is bonded to one N and three O atoms to form SiNO3 tetrahedra that share a cornercorner with one AlNO3 tetrahedra and a cornercorner with one SiNO3 tetrahedra. The Si–N bond length is 1.71 Å. There are a spread of Si–O bond distances ranging from 1.66–1.70 Å. In the thirteenth Si site, Si is bonded to one N and three O atoms to form SiNO3 tetrahedra that share a cornercorner with one HoNO6 pentagonal bipyramid and a cornercorner with one SiN2O2 tetrahedra. The Si–N bond length is 1.72 Å. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fourteenth Si site, Si is bonded in a trigonal non-coplanar geometry to two N and one O atom. Both Si–N bond lengths are 1.81 Å. The Si–O bond length is 1.70 Å. There are thirteen inequivalent N sites. In the first N site, N is bonded in a 2-coordinate geometry to one Ho and two Si atoms. In the second N site, N is bonded in a distorted T-shaped geometry to one Ho and two Si atoms. In the third N site, N is bonded in a distorted water-like geometry to two Ho, one Al, and one Si atom. In the fourth N site, N is bonded in a 4-coordinate geometry to two Ho and two Si atoms. In the fifth N site, N is bonded in a 4-coordinate geometry to three Ho and one Si atom. In the sixth N site, N is bonded in a 4-coordinate geometry to two Ho, one Si, and one O atom. The N–O bond length is 1.49 Å. In the seventh N site, N is bonded to three Ho and one Si atom to form distorted NHo3Si tetrahedra that share a cornercorner with one NHo3Si tetrahedra, a cornercorner with one OHo3Si trigonal pyramid, and an edgeedge with one OSrHo2Si trigonal pyramid. In the eighth N site, N is bonded to three Ho and one Si atom to form distorted NHo3Si tetrahedra that share a cornercorner with one NHo3Si tetrahedra, a cornercorner with one OHo4 tetrahedra, and a cornercorner with one OHo3Si trigonal pyramid. In the ninth N site, N is bonded in a 4-coordinate geometry to two Ho and two Si atoms. In the tenth N site, N is bonded in a 4-coordinate geometry to two Ho, one Si, and one O atom. The N–O bond length is 1.49 Å. In the eleventh N site, N is bonded in a 5-coordinate geometry to three Ho, one Al, and one Si atom. In the twelfth N site, N is bonded in a 2-coordinate geometry to three Ho, one Si, and one O atom. The N–O bond length is 1.53 Å. In the thirteenth N site, N is bonded in a distorted water-like geometry to one Ho and two Si atoms. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Sr, two Ho, and one Si atom. In the second O site, O is bonded to one Sr, two Ho, and one Si atom to form distorted OSrHo2Si trigonal pyramids that share an edgeedge with one NHo3Si tetrahedra and an edgeedge with one OHo3Si trigonal pyramid. In the third O site, O is bonded to three Ho and one Si atom to form distorted O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho7Mg3Rh2 by Materials Project

Mg3Ho7Rh2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two Mg, nine Ho, and two Rh atoms. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Ho bond distances ranging from 3.48–3.60 Å. There are one shorter (3.49 Å) and one longer (3.52 Å) Mg–Rh bond lengths. In the second Mg site, Mg is bonded to three Mg and nine Ho atoms to form a mixture of face and corner-sharing MgHo9Mg3 cuboctahedra. There are two shorter (3.07 Å) and one longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Ho bond distances ranging from 3.28–3.50 Å. In the third Mg site, Mg is bonded to four Mg and eight Ho atoms to form a mixture of face and corner-sharing MgHo8Mg4 cuboctahedra. There are one shorter (3.09 Å) and one longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Ho bond distances ranging from 3.26–3.53 Å. In the fourth Mg site, Mg is bonded to five Mg and seven Ho atoms to form a mixture of face and corner-sharing MgHo7Mg5 cuboctahedra. There are a spread of Mg–Ho bond distances ranging from 3.22–3.50 Å. There are ten inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to three Mg, three Ho, and three Rh atoms. There are one shorter (3.47 Å) and two longer (3.48 Å) Ho–Ho bond lengths. There are two shorter (2.79 Å) and one longer (2.83 Å) Ho–Rh bond lengths. In the second Ho site, Ho is bonded in a 3-coordinate geometry to four Mg, two Ho, and three Rh atoms. There are one shorter (3.50 Å) and one longer (3.51 Å) Ho–Ho bond lengths. There are a spread of Ho–Rh bond distances ranging from 2.78–2.83 Å. In the third Ho site, Ho is bonded in a 3-coordinate geometry to five Mg, one Ho, and three Rh atoms. The Ho–Ho bond length is 3.52 Å. There are one shorter (2.80 Å) and two longer (2.82 Å) Ho–Rh bond lengths. In the fourth Ho site, Ho is bonded in a 4-coordinate geometry to four Mg, eight Ho, and two equivalent Rh atoms. There are four shorter (3.59 Å) and two longer (3.62 Å) Ho–Ho bond lengths. Both Ho–Rh bond lengths are 3.46 Å. In the fifth Ho site, Ho is bonded in a 4-coordinate geometry to three Mg, nine Ho, and two Rh atoms. There are a spread of Ho–Ho bond distances ranging from 3.56–3.63 Å. There are one shorter (3.48 Å) and one longer (3.49 Å) Ho–Rh bond lengths. In the sixth Ho site, Ho is bonded in a 4-coordinate geometry to four Mg, eight Ho, and two Rh atoms. There are two shorter (3.60 Å) and two longer (3.62 Å) Ho–Ho bond lengths. There are one shorter (3.47 Å) and one longer (3.49 Å) Ho–Rh bond lengths. In the seventh Ho site, Ho is bonded in a bent 150 degrees geometry to four Mg, two equivalent Ho, and two Rh atoms. There are one shorter (2.80 Å) and one longer (2.81 Å) Ho–Rh bond lengths. In the eighth Ho site, Ho is bonded in a bent 150 degrees geometry to three Mg, three Ho, and two Rh atoms. Both Ho–Rh bond lengths are 2.77 Å. In the ninth Ho site, Ho is bonded in a bent 150 degrees geometry to four Mg, two equivalent Ho, and two equivalent Rh atoms. Both Ho–Rh bond lengths are 2.80 Å. In the tenth Ho site, Ho is bonded in a bent 150 degrees geometry to three Mg, three Ho, and two Rh atoms. There are one shorter (2.78 Å) and one longer (2.79 Å) Ho–Rh bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Mg and seven Ho atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to one Mg and eight Ho atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Si4 by Materials Project

Ho3Si4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Si atoms to form a mixture of distorted face and edge-sharing HoSi12 cuboctahedra. There are a spread of Ho–Si bond distances ranging from 2.97–3.30 Å. In the second Ho site, Ho is bonded to eight Si atoms to form a mixture of distorted face, edge, and corner-sharing HoSi8 hexagonal bipyramids. There are a spread of Ho–Si bond distances ranging from 2.99–3.16 Å. In the third Ho site, Ho is bonded to eight Si atoms to form a mixture of distorted face, edge, and corner-sharing HoSi8 hexagonal bipyramids. There are a spread of Ho–Si bond distances ranging from 2.99–3.15 Å. In the fourth 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 3.00–3.32 Å. In the fifth 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 3.00–3.33 Å. In the sixth Ho site, Ho is bonded to twelve Si atoms to form a mixture of distorted face and edge-sharing HoSi12 cuboctahedra. There are a spread of Ho–Si bond distances ranging from 2.97–3.30 Å. In the seventh Ho site, Ho is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ho–Si bond distances ranging from 2.90–3.03 Å. In the eighth Ho site, Ho is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ho–Si bond distances ranging from 2.89–3.09 Å. In the ninth Ho site, Ho is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ho–Si bond distances ranging from 2.80–3.04 Å. In the tenth Ho site, Ho is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ho–Si bond distances ranging from 2.81–2.98 Å. In the eleventh Ho site, Ho is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ho–Si bond distances ranging from 2.91–3.01 Å. In the twelfth Ho site, Ho is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ho–Si bond distances ranging from 2.91–3.02 Å. There are sixteen 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 2.35 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. Both Si–Si bond lengths are 2.43 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. There are one shorter (2.43 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. There are one shorter (2.43 Å) and one longer (2.49 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 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 2.33 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 2.33 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. The Si–Si bond length is 2.36 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. The Si–Si bond length is 2.36 Å. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to six Ho and two equivalent Si atoms. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to six Ho and two equivalent Si atoms. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to six Ho and one Si atom. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to six Ho and one Si atom. In the fifteenth Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) Si–Si bond lengths. In the sixteenth Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho9B4O19 by Materials Project

Ho9B4O19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.35 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 2.22–2.56 Å. In the third Ho site, Ho is bonded to seven O atoms to form distorted edge-sharing HoO7 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.20–2.52 Å. In the fourth 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 2.20–2.58 Å. In the fifth 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 2.20–2.58 Å. In the sixth 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 2.16–2.62 Å. In the seventh 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 2.17–2.58 Å. In the eighth Ho site, Ho is bonded to seven O atoms to form distorted edge-sharing HoO7 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.26–2.50 Å. In the ninth Ho site, Ho is bonded to seven O atoms to form distorted edge-sharing HoO7 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.26–2.50 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ho and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to three Ho and one B atom. In the third O site, O is bonded to four Ho atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the fourth O site, O is bonded to four Ho atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the fifth O site, O is bonded in a 1-coordinate geometry to three Ho and one B atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Ho and one B atom. In the seventh O site, O is bonded to four Ho atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the eighth O site, O is bonded to four Ho atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the ninth O site, O is bonded in a 1-coordinate geometry to three Ho and one B atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Ho and one B atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Ho and one B atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ho and one B atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Ho and one B atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three Ho and one B atom. In the fifteenth O site, O is bonded to four Ho atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the sixteenth O site, O is bonded to four Ho atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the seventeenth O site, O is bonded to four Ho atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the eighteenth O site, O is bonded to four Ho atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ho and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4Ga21Ni10 by Materials Project

Ho4Ni10Ga21 crystallizes in the triclinic P1 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 Ni and nine Ga atoms. There are two shorter (3.13 Å) and two longer (3.15 Å) Ho–Ni bond lengths. There are a spread of Ho–Ga bond distances ranging from 2.88–3.21 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are a spread of Ho–Ni bond distances ranging from 2.98–3.14 Å. There are a spread of Ho–Ga bond distances ranging from 2.86–3.40 Å. In the third Ho site, Ho is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are a spread of Ho–Ni bond distances ranging from 2.98–3.15 Å. There are a spread of Ho–Ga bond distances ranging from 2.86–3.41 Å. In the fourth Ho site, Ho is bonded in a 7-coordinate geometry to four Ni and nine Ga atoms. There are a spread of Ho–Ni bond distances ranging from 3.11–3.15 Å. There are a spread of Ho–Ga bond distances ranging from 2.89–3.20 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ho, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.72 Å. There are a spread of Ni–Ga bond distances ranging from 2.38–2.57 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.61 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.60 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ho, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.74 Å. There are a spread of Ni–Ga bond distances ranging from 2.47–2.56 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ho and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.46–2.70 Å. In the sixth Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Ho and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.36–2.62 Å. In the seventh Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Ho and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.36–2.62 Å. In the eighth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ho and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.71 Å. In the ninth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ho, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.55 Å. In the tenth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ho, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.39–2.57 Å. There are twenty-one inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to one Ho, three Ni, and two equivalent Ga atoms. There are one shorter (2.91 Å) and one longer (2.92 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to one Ho, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–2.89 Å. In the third Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Ho, three Ni, and one Ga atom. The Ga–Ga bond length is 2.66 Å. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to three Ho, three Ni, and one Ga atom. The Ga–Ga bond length is 2.68 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to three Ho, four Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.82–2.93 Å. In the sixth Ga site, Ga is bonded in a 12-coordinate geometry to three Ho, four Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.82–2.93 Å. In the seventh Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Ho, three Ni, and two Ga atoms. There are one shorter (2.66 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Ho, four Ni, and five Ga atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) Ga–Ga bond lengths. In the ninth Ga site, Ga is bonded in a 12-coordinate geometry to three Ho, four Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.81–2.94 Å. In the tenth Ga site, Ga is bonded in a 10-coordinate geometry to three Ho, three Ni, and four Ga atoms. In the eleventh Ga site, Ga is bonded in a 11-coordinate geometry to one Ho, four Ni, and six Ga atoms. The Ga–Ga bond length is 2.89 Å. In the twelfth Ga site, Ga is bonded in a 5-coordinate geometry to one Ho, five Ni, and two Ga atoms. In the thirteenth Ga site, Ga is bonded in a 12-coordinate geometry to three Ho, four Ni, and five Ga atoms. There are one shorter (2.81 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the fourteenth Ga site, Ga is bonded in a 5-coordinate geometry to one Ho, five Ni, and two Ga atoms. In the fifteenth Ga site, Ga is bonded in a 12-coordinate geometry to four Ni and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.93 Å. In the sixteenth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ho, three Ni, and one Ga atom. In the seventeenth Ga site, Ga is bonded in a 1-coordinate geometry to one Ho, three Ni, and two equivalent Ga atoms. In the eighteenth Ga site, Ga is bonded in a 12-coordinate geometry to three Ho and three Ni atoms. In the nineteenth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ho, three Ni, and one Ga atom. In the twentieth Ga site, Ga is bonded in a 10-coordinate geometry to one Ho, four Ni, and five Ga atoms. In the twenty-first Ga site, Ga is bonded in a 10-coordinate geometry to three Ho, three Ni, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Mg by Materials Project

MgHo5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Ho atoms to form MgHo12 cuboctahedra that share corners with six equivalent MgHo12 cuboctahedra, corners with twelve equivalent HoHo9Mg3 cuboctahedra, edges with six equivalent MgHo12 cuboctahedra, edges with twelve HoHo10Mg2 cuboctahedra, and faces with twenty HoHo10Mg2 cuboctahedra. There are six shorter (3.43 Å) and six longer (3.53 Å) Mg–Ho bond lengths. There are eight inequivalent Ho sites. In the first Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo10Mg2 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.41–3.57 Å. In the second Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo10Mg2 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.41–3.57 Å. In the third Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo9Mg3 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.41–3.57 Å. In the fourth Ho site, Ho is bonded to three equivalent Mg and nine Ho atoms to form HoHo9Mg3 cuboctahedra that share corners with six equivalent MgHo12 cuboctahedra, corners with twelve HoHo9Mg3 cuboctahedra, edges with eighteen HoHo10Mg2 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.41–3.53 Å. In the fifth Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo9Mg3 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. The Ho–Ho bond length is 3.41 Å. In the sixth Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo9Mg3 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.47–3.57 Å. In the seventh Ho site, Ho is bonded to three equivalent Mg and nine Ho atoms to form HoHo9Mg3 cuboctahedra that share corners with six equivalent MgHo12 cuboctahedra, corners with twelve equivalent HoHo9Mg3 cuboctahedra, edges with eighteen HoHo10Mg2 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. All Ho–Mg bond lengths are 3.53 Å. There are one shorter (3.47 Å) and three longer (3.53 Å) Ho–Ho bond lengths. In the eighth Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo9Mg3 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. Both Ho–Mg bond lengths are 3.43 Å. There are two shorter (3.41 Å) and one longer (3.47 Å) Ho–Ho bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho9Er3(MnBi2)2 by Materials Project

Er3Ho9(MnBi2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. All Er–Bi bond lengths are 3.32 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. All Er–Bi bond lengths are 3.32 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to one Mn and four equivalent Bi atoms. The Er–Mn bond length is 3.23 Å. All Er–Bi bond lengths are 3.32 Å. There are nine inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Ho–Mn bond length is 3.23 Å. All Ho–Bi bond lengths are 3.32 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four equivalent Bi atoms. The Ho–Mn bond length is 3.23 Å. All Ho–Bi bond lengths are 3.32 Å. In the third Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Ho–Mn bond length is 3.24 Å. All Ho–Bi bond lengths are 3.32 Å. In the fourth Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Ho–Mn bond lengths are 2.88 Å. There are one shorter (3.23 Å) and one longer (3.24 Å) Ho–Bi bond lengths. In the fifth Ho site, Ho is bonded to two equivalent Mn and two Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the sixth Ho site, Ho is bonded to two equivalent Mn and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the seventh Ho site, Ho is bonded to two equivalent Mn and two Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the eighth Ho site, Ho is bonded to two equivalent Mn and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the ninth Ho site, Ho is bonded to two equivalent Mn and two Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to two Er and seven Ho atoms. In the second Mn site, Mn is bonded in a 9-coordinate geometry to one Er and eight Ho atoms. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to four Er and five Ho atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent Er and seven Ho atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent Er and seven Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmHo3Ni4 by Materials Project

Ho3SmNi4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.86–2.95 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.86–2.95 Å. In the third Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.86–2.95 Å. In the fourth Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.86–2.96 Å. In the fifth Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.85–2.95 Å. In the sixth Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.86–2.95 Å. In the seventh Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.85–2.95 Å. In the eighth Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.85–2.96 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.88–2.93 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.86–2.94 Å. In the third Sm site, Sm is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.86–2.94 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to five Ho, two equivalent Sm, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.54 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Ho, four Sm, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.54 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to five Ho, two equivalent Sm, and two equivalent Ni atoms. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to six Ho, one Sm, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.55 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to six Ho, one Sm, and two equivalent Ni atoms. Both Ni–Ho bond lengths are 2.90 Å. Both Ni–Ni bond lengths are 2.55 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to six Ho, one Sm, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.55 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to seven Ho and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.55 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to five Ho, two equivalent Sm, and two equivalent Ni atoms. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to seven Ho and two equivalent Ni atoms. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to five Ho, two equivalent Sm, and two equivalent Ni atoms. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to five Ho, two equivalent Sm, and two equivalent Ni atoms. There are one shorter (2.86 Å) and one longer (2.95 Å) Ni–Ho bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho14Ge23 by Materials Project

Ho14Ge23 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are eight inequivalent Ho sites. In the first Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.93–3.22 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.95–3.07 Å. In the third Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.94–3.47 Å. In the fourth Ho site, Ho is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.94–3.06 Å. In the fifth Ho site, Ho is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.94–3.25 Å. In the sixth Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.94–3.47 Å. In the seventh Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.92–3.46 Å. In the eighth Ho site, Ho is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.96–3.42 Å. There are twelve inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Ho and two Ge atoms. There are one shorter (2.59 Å) and one longer (2.67 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 4-coordinate geometry to five Ho and two Ge atoms. There are one shorter (2.58 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two Ge atoms. There are one shorter (2.57 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two Ge atoms. The Ge–Ge bond length is 2.56 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Ho and three Ge atoms. The Ge–Ge bond length is 2.64 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to six Ho and three Ge atoms. There are one shorter (2.58 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to six Ho and three Ge atoms. There are one shorter (2.58 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the eighth Ge site, Ge is bonded in a 4-coordinate geometry to five Ho and two Ge atoms. The Ge–Ge bond length is 2.65 Å. In the ninth Ge site, Ge is bonded in a 4-coordinate geometry to six Ho and two Ge atoms. In the tenth Ge site, Ge is bonded in a 9-coordinate geometry to six Ho and three Ge atoms. The Ge–Ge bond length is 2.60 Å. In the eleventh Ge site, Ge is bonded in a 4-coordinate geometry to six Ho and two equivalent Ge atoms. In the twelfth Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(Ga2Cu)2 by Materials Project

Ho3(CuGa2)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 2.91 Å. There are a spread of Ho–Ga bond distances ranging from 3.00–3.35 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 2.91 Å. There are a spread of Ho–Ga bond distances ranging from 3.00–3.35 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are three shorter (2.94 Å) and three longer (3.12 Å) Ho–Cu bond lengths. There are three shorter (3.01 Å) and three longer (3.35 Å) Ho–Ga bond lengths. In the fourth Ho site, Ho is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are three shorter (2.95 Å) and three longer (3.13 Å) Ho–Cu bond lengths. There are three shorter (3.00 Å) and three longer (3.36 Å) Ho–Ga bond lengths. In the fifth Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 3.15 Å. There are a spread of Ho–Ga bond distances ranging from 2.97–3.33 Å. In the sixth Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 3.16 Å. There are a spread of Ho–Ga bond distances ranging from 2.96–3.33 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. There are three shorter (2.51 Å) and one longer (3.17 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. There are three shorter (2.52 Å) and one longer (3.17 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Ho, three equivalent Cu, and one Ga atom. All Cu–Cu bond lengths are 2.51 Å. The Cu–Ga bond length is 3.23 Å. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to six Ho, three equivalent Cu, and one Ga atom. The Cu–Ga bond length is 3.24 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Ho and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ho and three equivalent Cu atoms. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.56 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Ho and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.56 Å. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to six Ho and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.56 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho7(TeAu)2 by Materials Project

Ho7(AuTe)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to two equivalent Au and three Te atoms. Both Ho–Au bond lengths are 2.95 Å. There are one shorter (3.07 Å) and two longer (3.19 Å) Ho–Te bond lengths. In the second Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Au and two equivalent Te atoms. Both Ho–Au bond lengths are 3.00 Å. Both Ho–Te bond lengths are 3.23 Å. In the third Ho site, Ho is bonded in a 2-coordinate geometry to three Au and one Te atom. There are two shorter (2.92 Å) and one longer (3.50 Å) Ho–Au bond lengths. The Ho–Te bond length is 3.12 Å. In the fourth Ho site, Ho is bonded in a 4-coordinate geometry to three equivalent Au and two equivalent Te atoms. There are two shorter (2.97 Å) and one longer (3.77 Å) Ho–Au bond lengths. Both Ho–Te bond lengths are 3.18 Å. In the fifth Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Au and two equivalent Te atoms. Both Ho–Au bond lengths are 3.00 Å. Both Ho–Te bond lengths are 3.19 Å. In the sixth Ho site, Ho is bonded in a 5-coordinate geometry to two equivalent Au and three Te atoms. Both Ho–Au bond lengths are 2.94 Å. There are one shorter (3.09 Å) and two longer (3.25 Å) Ho–Te bond lengths. In the seventh Ho site, Ho is bonded in a square co-planar geometry to two equivalent Au and two equivalent Te atoms. Both Ho–Au bond lengths are 3.08 Å. Both Ho–Te bond lengths are 3.22 Å. In the eighth Ho site, Ho is bonded in a square co-planar geometry to two equivalent Au and two equivalent Te atoms. Both Ho–Au bond lengths are 3.22 Å. Both Ho–Te bond lengths are 3.08 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to nine Ho atoms. In the second Au site, Au is bonded in a 7-coordinate geometry to seven Ho atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Ho atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho20In40Rh19 by Materials Project

Ho20Rh19In40 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are five inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Rh and eight In atoms. All Ho–Rh bond lengths are 3.00 Å. There are four shorter (3.28 Å) and four longer (3.46 Å) Ho–In bond lengths. In the second Ho site, Ho is bonded in a 4-coordinate geometry to four Rh and eight In atoms. There are two shorter (3.02 Å) and two longer (3.05 Å) Ho–Rh bond lengths. There are two shorter (3.34 Å) and six longer (3.35 Å) Ho–In bond lengths. In the third Ho site, Ho is bonded in a 3-coordinate geometry to four Rh and ten In atoms. There are a spread of Ho–Rh bond distances ranging from 3.06–3.58 Å. There are a spread of Ho–In bond distances ranging from 3.18–3.73 Å. In the fourth Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Rh and five In atoms. Both Ho–Rh bond lengths are 2.90 Å. There are a spread of Ho–In bond distances ranging from 3.11–3.40 Å. In the fifth Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Rh and seven In atoms. Both Ho–Rh bond lengths are 2.93 Å. There are a spread of Ho–In bond distances ranging from 3.11–3.44 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to five Ho and five In atoms. There are a spread of Rh–In bond distances ranging from 2.82–2.86 Å. In the second Rh site, Rh is bonded in a 10-coordinate geometry to three Ho and six In atoms. There are a spread of Rh–In bond distances ranging from 2.73–2.98 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.72 Å) and four longer (2.88 Å) Rh–In bond lengths. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.74 Å) and four longer (2.88 Å) Rh–In bond lengths. In the fifth Rh site, Rh is bonded in a distorted hexagonal bipyramidal geometry to eight In atoms. There are four shorter (2.69 Å) and four longer (2.89 Å) Rh–In bond lengths. In the sixth Rh site, Rh is bonded in a 10-coordinate geometry to three Ho and six In atoms. There are a spread of Rh–In bond distances ranging from 2.73–2.97 Å. There are nine inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to two equivalent Ho, two Rh, and one In atom. The In–In bond length is 3.23 Å. In the second In site, In is bonded in a 3-coordinate geometry to two equivalent Ho, three Rh, and one In atom. The In–In bond length is 3.22 Å. In the third In site, In is bonded in a 3-coordinate geometry to four Ho and three Rh atoms. In the fourth In site, In is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Rh atoms. In the fifth In site, In is bonded in a 11-coordinate geometry to four Ho, three Rh, and two equivalent In atoms. Both In–In bond lengths are 3.31 Å. In the sixth In site, In is bonded in a 3-coordinate geometry to six Ho and three Rh atoms. In the seventh In site, In is bonded in a 11-coordinate geometry to four Ho, three Rh, and two equivalent In atoms. Both In–In bond lengths are 3.31 Å. In the eighth In site, In is bonded in a 2-coordinate geometry to five Ho, three Rh, and five In atoms. Both In–In bond lengths are 3.25 Å. In the ninth In site, In is bonded in a 7-coordinate geometry to five Ho, three Rh, and five In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho11Cd45 by Materials Project

Ho11Cd45 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.13–3.39 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.16–3.80 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.25 Å) and twelve longer (3.36 Å) Ho–Cd bond lengths. In the fourth Ho site, Ho is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.25–3.52 Å. In the fifth Ho site, Ho is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.13–3.66 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Ho and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.11 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Ho and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.35 Å. In the third Cd site, Cd is bonded to three Ho and nine Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdHo3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.79–3.16 Å. In the fourth Cd site, Cd is bonded in a 8-coordinate geometry to four Ho and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.02 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Ho and eight Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdHo4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.81–3.32 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Ho and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.00–3.27 Å. In the seventh Cd site, Cd is bonded in a 12-coordinate geometry to four Ho and eight Cd atoms. Both Cd–Cd bond lengths are 3.21 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Ho and eight Cd atoms. There are one shorter (3.01 Å) and one longer (3.13 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Ho and seven Cd atoms. The Cd–Cd bond length is 3.02 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Ho and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Ho and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Ho and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Ho and seven Cd atoms. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Ho and seven Cd atoms. There are one shorter (3.26 Å) and three longer (3.45 Å) Cd–Ho bond lengths. There are a spread of Cd–Cd bond distances ranging from 3.06–3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Cl11 by Materials Project

Ho5Cl11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.68–3.13 Å. In the second Ho site, Ho is bonded to seven Cl atoms to form distorted edge-sharing HoCl7 pentagonal bipyramids. There are a spread of Ho–Cl bond distances ranging from 2.63–2.93 Å. In the third Ho site, Ho is bonded in a 6-coordinate geometry to seven Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.62–3.30 Å. In the fourth Ho site, Ho is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.61–3.01 Å. In the fifth Ho site, Ho is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.65–3.21 Å. In the sixth Ho site, Ho is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.65–2.97 Å. There are twelve inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal planar geometry to three Ho atoms. In the second Cl site, Cl is bonded to four Ho atoms to form distorted corner-sharing ClHo4 trigonal pyramids. In the third Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two Ho atoms. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to three Ho atoms. In the fifth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Ho atoms. In the sixth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Ho atoms. In the seventh Cl site, Cl is bonded in a 3-coordinate geometry to three Ho atoms. In the eighth Cl site, Cl is bonded in a trigonal planar geometry to three Ho atoms. In the ninth Cl site, Cl is bonded in a distorted T-shaped geometry to three Ho atoms. In the tenth Cl site, Cl is bonded to four Ho atoms to form a mixture of distorted edge and corner-sharing ClHo4 tetrahedra. In the eleventh Cl site, Cl is bonded in a bent 120 degrees geometry to two Ho atoms. In the twelfth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5(Mo3S4)12 by Materials Project

Ho5(Mo3S4)12 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 body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.01 Å. In the second Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.01 Å. In the third Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.00 Å. There are eighteen inequivalent Mo sites. In the first Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the second Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. In the third Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the fourth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the fifth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the sixth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the seventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the eighth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the ninth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the tenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.59 Å. In the eleventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the twelfth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. In the thirteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the fourteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the fifteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the sixteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.60 Å. In the seventeenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the eighteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.57 Å. There are twenty-four inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the second S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the third S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the fourth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the fifth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the sixth S site, S is bonded in a 3-coordinate geometry to three Mo atoms. In the seventh S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the eighth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the ninth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the tenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the eleventh S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twelfth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the thirteenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the fourteenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the fifteenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the sixteenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the seventeenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the eighteenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the nineteenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the twentieth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-first S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-second S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-third S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-fourth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4(HoS2)11 by Materials Project

Pr4(HoS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six 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 three HoS6 octahedra, edges with two equivalent HoS6 octahedra, and edges with four equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Ho–S bond distances ranging from 2.70–2.88 Å. In the second Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ho–S bond distances ranging from 2.64–2.77 Å. In the third Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, and edges with four HoS6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ho–S bond distances ranging from 2.66–2.79 Å. In the fourth Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with four equivalent HoS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ho–S bond distances ranging from 2.66–2.77 Å. In the fifth Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ho–S bond distances ranging from 2.65–2.77 Å. In the sixth Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.72 Å) and four longer (2.73 Å) Ho–S bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.93–3.06 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.47 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Ho and two equivalent Pr atoms to form SPr2Ho3 trigonal bipyramids that share corners with two equivalent SPr2Ho3 square pyramids, corners with two equivalent SPr3Ho2 trigonal bipyramids, corners with two SPrHo3 trigonal pyramids, an edgeedge with one SPr2Ho3 square pyramid, edges with five SPr2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Ho atoms. In the third S site, S is bonded in a 4-coordinate geometry to three Ho and one Pr atom. In the fourth S site, S is bonded to three Ho and two equivalent Pr atoms to form SPr2Ho3 square pyramids that share corners with six SPr2Ho3 trigonal bipyramids, corners with two equivalent SPrHo3 trigonal pyramids, edges with four SPr2Ho3 square pyramids, edges with two SPr2Ho3 trigonal bipyramids, and an edgeedge with one SPrHo3 trigonal pyramid. In the fifth S site, S is bonded to three Ho and two equivalent Pr atoms to form SPr2Ho3 square pyramids that share corners with two equivalent SPr2Ho3 square pyramids, corners with four SPr3Ho2 trigonal bipyramids, edges with five SPr2Ho3 square pyramids, an edgeedge with one SPr3Ho2 trigonal bipyramid, and edges with two equivalent SPrHo3 trigonal pyramids. In the sixth S site, S is bonded to three Ho and two equivalent Pr atoms to form SPr2Ho3 square pyramids that share corners with four SPr2Ho3 square pyramids, corners with two equivalent SPr3Ho2 trigonal bipyramids, corners with two equivalent SPrHo3 trigonal pyramids, edges with four SPr2Ho3 square pyramids, and edges with three SPr3Ho2 trigonal bipyramids. In the seventh S site, S is bonded to two equivalent Ho and three Pr atoms to form distorted SPr3Ho2 trigonal bipyramids that share corners with six SPr2Ho3 square pyramids, corners with four equivalent SHo4 trigonal pyramids, edges with two SPr2Ho3 square pyramids, edges with six SPr2Ho3 trigonal bipyramids, and edges with three SPrHo3 trigonal pyramids. In the eighth S site, S is bonded to three Ho and one Pr atom to form SPrHo3 trigonal pyramids that share corners with four SPr2Ho3 square pyramids, corners with two SPr2Ho3 trigonal bipyramids, corners with five SPrHo3 trigonal pyramids, edges with three SPr2Ho3 square pyramids, and edges with two equivalent SPr3Ho2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Ho atoms. In the tenth S site, S is bonded to four Ho atoms to form distorted SHo4 trigonal pyramids that share corners with five SPr2Ho3 trigonal bipyramids, corners with five SPrHo3 trigonal pyramids, edges with three SPr2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Ho and three Pr atoms to form distorted SPr3Ho2 trigonal bipyramids that share corners with four SPr2Ho3 square pyramids, corners with two equivalent SPr2Ho3 trigonal bipyramids, a cornercorner with one SPrHo3 trigonal pyramid, edges with three SPr2Ho3 square pyramids, and edges with five SPr2Ho3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4(HoS2)11 by Materials Project

Ce4(HoS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six 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 three HoS6 octahedra, edges with two equivalent HoS6 octahedra, and edges with four equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Ho–S bond distances ranging from 2.70–2.88 Å. In the second Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ho–S bond distances ranging from 2.66–2.78 Å. In the third Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, and edges with four HoS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ho–S bond distances ranging from 2.65–2.79 Å. In the fourth Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with four equivalent HoS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ho–S bond distances ranging from 2.66–2.79 Å. In the fifth Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ho–S bond distances ranging from 2.66–2.78 Å. In the sixth Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ho–S bond lengths are 2.74 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.91–3.05 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.36 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Ho and two equivalent Ce atoms to form SCe2Ho3 trigonal bipyramids that share corners with two equivalent SCe2Ho3 square pyramids, corners with two equivalent SCe3Ho2 trigonal bipyramids, corners with two SCeHo3 trigonal pyramids, an edgeedge with one SCe2Ho3 square pyramid, edges with five SCe2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Ho atoms. In the third S site, S is bonded in a 4-coordinate geometry to three Ho and one Ce atom. In the fourth S site, S is bonded to three Ho and two equivalent Ce atoms to form SCe2Ho3 square pyramids that share corners with six SCe2Ho3 trigonal bipyramids, corners with three SCeHo3 trigonal pyramids, edges with four SCe2Ho3 square pyramids, edges with two SCe2Ho3 trigonal bipyramids, and an edgeedge with one SCeHo3 trigonal pyramid. In the fifth S site, S is bonded to three Ho and two equivalent Ce atoms to form SCe2Ho3 square pyramids that share corners with two equivalent SCe2Ho3 square pyramids, corners with four SCe3Ho2 trigonal bipyramids, corners with two equivalent SHo4 trigonal pyramids, edges with five SCe2Ho3 square pyramids, an edgeedge with one SCe3Ho2 trigonal bipyramid, and edges with two equivalent SCeHo3 trigonal pyramids. In the sixth S site, S is bonded to three Ho and two equivalent Ce atoms to form SCe2Ho3 square pyramids that share corners with four SCe2Ho3 square pyramids, corners with two equivalent SCe3Ho2 trigonal bipyramids, corners with four SCeHo3 trigonal pyramids, edges with four SCe2Ho3 square pyramids, edges with three SCe3Ho2 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the seventh S site, S is bonded to two equivalent Ho and three Ce atoms to form distorted SCe3Ho2 trigonal bipyramids that share corners with six SCe2Ho3 square pyramids, corners with four equivalent SHo4 trigonal pyramids, edges with two SCe2Ho3 square pyramids, edges with six SCe2Ho3 trigonal bipyramids, and edges with three SCeHo3 trigonal pyramids. In the eighth S site, S is bonded to three Ho and one Ce atom to form SCeHo3 trigonal pyramids that share corners with four SCe2Ho3 square pyramids, corners with two SCe2Ho3 trigonal bipyramids, corners with five SCeHo3 trigonal pyramids, edges with three SCe2Ho3 square pyramids, and edges with two equivalent SCe3Ho2 trigonal bipyramids. In the ninth S site, S is bonded to four Ho atoms to form distorted SHo4 trigonal pyramids that share corners with five SCe2Ho3 square pyramids, corners with two equivalent SCe3Ho2 trigonal bipyramids, corners with three equivalent SHo4 trigonal pyramids, edges with two equivalent SCe2Ho3 square pyramids, and an edgeedge with one SCe3Ho2 trigonal bipyramid. In the tenth S site, S is bonded to four Ho atoms to form distorted SHo4 trigonal pyramids that share corners with five SCe2Ho3 trigonal bipyramids, corners with five SCeHo3 trigonal pyramids, edges with three SCe2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Ho and three Ce atoms to form distorted SCe3Ho2 trigonal bipyramids that share corners with four SCe2Ho3 square pyramids, corners with two equivalent SCe2Ho3 trigonal bipyramids, corners with three SCeHo3 trigonal pyramids, edges with three SCe2Ho3 square pyramids, edges with five SCe2Ho3 trigonal bipyramids, and an edgeedge with one SHo4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ho by Materials Project

PrHoPr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to six equivalent Ho and six Pr atoms to form HoPr6Ho6 cuboctahedra that share corners with three equivalent PrPr12 cuboctahedra, corners with nine HoPr6Ho6 cuboctahedra, edges with nine HoPr6Ho6 cuboctahedra, edges with fifteen PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with twelve PrPr6Ho6 cuboctahedra. All Ho–Ho bond lengths are 3.65 Å. There are three shorter (3.57 Å) and three longer (3.63 Å) Ho–Pr bond lengths. In the second Ho site, Ho is bonded to six equivalent Ho and six equivalent Pr atoms to form HoPr6Ho6 cuboctahedra that share corners with six equivalent HoPr6Ho6 cuboctahedra, corners with six equivalent PrPr12 cuboctahedra, edges with six equivalent HoPr6Ho6 cuboctahedra, edges with eighteen PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with twelve equivalent PrPr9Ho3 cuboctahedra. All Ho–Ho bond lengths are 3.65 Å. All Ho–Pr bond lengths are 3.57 Å. In the third Ho site, Ho is bonded to six equivalent Ho and six Pr atoms to form HoPr6Ho6 cuboctahedra that share corners with three equivalent PrPr12 cuboctahedra, corners with nine HoPr6Ho6 cuboctahedra, edges with nine HoPr6Ho6 cuboctahedra, edges with fifteen PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with twelve PrPr9Ho3 cuboctahedra. All Ho–Ho bond lengths are 3.65 Å. There are three shorter (3.57 Å) and three longer (3.63 Å) Ho–Pr bond lengths. In the fourth Ho site, Ho is bonded to six equivalent Ho and six Pr atoms to form HoPr6Ho6 cuboctahedra that share corners with twelve HoPr6Ho6 cuboctahedra, edges with twelve HoPr6Ho6 cuboctahedra, edges with twelve PrPr6Ho6 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with twelve PrPr6Ho6 cuboctahedra. All Ho–Ho bond lengths are 3.65 Å. All Ho–Pr bond lengths are 3.63 Å. There are five inequivalent Pr sites. In the first Pr site, Pr is bonded to twelve Pr atoms to form PrPr12 cuboctahedra that share corners with six HoPr6Ho6 cuboctahedra, corners with six equivalent PrPr12 cuboctahedra, edges with six HoPr6Ho6 cuboctahedra, edges with eighteen PrPr12 cuboctahedra, and faces with eighteen PrPr12 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.65–3.72 Å. In the second Pr site, Pr is bonded to six Ho and six equivalent Pr atoms to form PrPr6Ho6 cuboctahedra that share corners with eighteen PrPr6Ho6 cuboctahedra, edges with six equivalent PrPr6Ho6 cuboctahedra, edges with twelve HoPr6Ho6 cuboctahedra, faces with eight PrPr6Ho6 cuboctahedra, and faces with twelve HoPr6Ho6 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å. In the third Pr site, Pr is bonded to three equivalent Ho and nine Pr atoms to form PrPr9Ho3 cuboctahedra that share corners with eighteen PrPr9Ho3 cuboctahedra, edges with six equivalent HoPr6Ho6 cuboctahedra, edges with twelve PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with fourteen PrPr12 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å. In the fourth Pr site, Pr is bonded to three equivalent Ho and nine Pr atoms to form PrPr9Ho3 cuboctahedra that share corners with eighteen PrPr9Ho3 cuboctahedra, edges with six equivalent HoPr6Ho6 cuboctahedra, edges with twelve PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with fourteen PrPr12 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å. In the fifth Pr site, Pr is bonded to six Ho and six equivalent Pr atoms to form PrPr6Ho6 cuboctahedra that share corners with eighteen PrPr6Ho6 cuboctahedra, edges with six equivalent PrPr6Ho6 cuboctahedra, edges with twelve HoPr6Ho6 cuboctahedra, faces with eight PrPr6Ho6 cuboctahedra, and faces with twelve HoPr6Ho6 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å.

36 MATERIALS SCIENCE↗