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DOE OSTI2020

Materials Data on Ho2Al3Ge4 by Materials Project

Ho2Al3Ge4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ho–Ge bond distances ranging from 3.08–3.20 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ge atoms to form distorted corner-sharing AlGe6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are four shorter (2.58 Å) and two longer (2.76 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.53–2.85 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Ho and three Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ho and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAsPt by Materials Project

HoPtAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of edge and face-sharing HoAs6Pt6 cuboctahedra. All Ho–Pt bond lengths are 3.24 Å. All Ho–As bond lengths are 3.06 Å. In the second Ho3+ site, Ho3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of edge and face-sharing HoAs6Pt6 cuboctahedra. All Ho–Pt bond lengths are 3.04 Å. All Ho–As bond lengths are 3.23 Å. Pt2- is bonded in a 9-coordinate geometry to six Ho3+ and three equivalent As1- atoms. All Pt–As bond lengths are 2.49 Å. As1- is bonded in a 9-coordinate geometry to six Ho3+ and three equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoPS by Materials Project

HoPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.08 Å) and two longer (3.09 Å) Ho–P bond lengths. There are a spread of Ho–S bond distances ranging from 2.76–2.88 Å. In the second Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.90 Å) and two longer (3.08 Å) Ho–P bond lengths. There are a spread of Ho–S bond distances ranging from 2.73–2.83 Å. P1- is bonded in a 6-coordinate geometry to four Ho3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the second S2- site, S2- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoRe2 by Materials Project

HoRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Re atoms. There are a spread of Ho–Re bond distances ranging from 3.15–3.19 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Ho and six equivalent Re atoms to form a mixture of edge, face, and corner-sharing ReHo6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the second Re site, Re is bonded to six equivalent Ho and six Re atoms to form a mixture of edge, face, and corner-sharing ReHo6Re6 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.80 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoMgPd by Materials Project

MgHoPd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Pd atoms. There are two shorter (2.74 Å) and two longer (2.88 Å) Mg–Pd bond lengths. Ho is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (3.03 Å) and one longer (3.08 Å) Ho–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Ho atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2FeMoO7 by Materials Project

Ho2MoFeO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.57 Å. In the second Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.61 Å. In the third Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.54 Å. In the fourth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Ho–O bond distances ranging from 2.21–2.26 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent MoO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Mo–O bond distances ranging from 1.97–2.00 Å. In the second Mo6+ site, Mo6+ is bonded to eight O2- atoms to form distorted MoO8 hexagonal bipyramids that share edges with two equivalent MoO6 octahedra and edges with four FeO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.01–2.43 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with two equivalent MoO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with two equivalent MoO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with two equivalent MoO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with two equivalent MoO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+ and one Mo6+ atom to form OHo3Mo tetrahedra that share corners with ten OHo3Mo tetrahedra and edges with three OHo3Fe tetrahedra. In the second O2- site, O2- is bonded to three Ho3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OHo3Fe tetrahedra. In the third O2- site, O2- is bonded to three Ho3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OHo3Fe tetrahedra. In the fourth O2- site, O2- is bonded to three Ho3+ and one Mo6+ atom to form a mixture of edge and corner-sharing OHo3Mo tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ho3+, two Mo6+, and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ho3+, two Mo6+, and one Fe2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ho3+, one Mo6+, and two Fe2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ho2MgSe4 by Materials Project

MgHo2Se4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four HoSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four HoSe6 octahedra, and edges with three HoSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–53°. There are a spread of Mg–Se bond distances ranging from 2.67–2.94 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four HoSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four HoSe6 octahedra, and edges with three HoSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Mg–Se bond distances ranging from 2.70–2.85 Å. There are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent HoSe6 octahedra, corners with four HoSe7 pentagonal bipyramids, an edgeedge with one HoSe6 octahedra, edges with four MgSe6 octahedra, and edges with three HoSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Ho–Se bond distances ranging from 2.81–2.87 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent HoSe6 octahedra, corners with four HoSe7 pentagonal bipyramids, an edgeedge with one HoSe6 octahedra, edges with four MgSe6 octahedra, and edges with three HoSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–53°. There are a spread of Ho–Se bond distances ranging from 2.79–2.90 Å. In the third Ho3+ site, Ho3+ is bonded to seven Se2- atoms to form distorted HoSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four HoSe6 octahedra, edges with three MgSe6 octahedra, edges with three HoSe6 octahedra, and faces with two equivalent HoSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–68°. There are a spread of Ho–Se bond distances ranging from 2.85–3.12 Å. In the fourth Ho3+ site, Ho3+ is bonded to seven Se2- atoms to form distorted HoSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four HoSe6 octahedra, edges with three MgSe6 octahedra, edges with three HoSe6 octahedra, and faces with two equivalent HoSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Ho–Se bond distances ranging from 2.84–3.14 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Mg2+ and three Ho3+ atoms to form distorted SeHo3Mg2 trigonal bipyramids that share corners with two equivalent SeHo3Mg2 square pyramids, corners with three equivalent SeHo3Mg tetrahedra, corners with two equivalent SeHo3Mg2 trigonal bipyramids, edges with five SeHo3Mg2 square pyramids, and edges with three SeHo3Mg2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two Mg2+ and three Ho3+ atoms to form distorted SeHo3Mg2 trigonal bipyramids that share corners with six SeHo3Mg2 square pyramids, corners with two equivalent SeHo3Mg tetrahedra, corners with two equivalent SeHo3Mg2 trigonal bipyramids, edges with three SeHo3Mg2 square pyramids, an edgeedge with one SeHo3Mg tetrahedra, and edges with three SeHo3Mg2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and three Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo3Mg tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ho3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three Ho3+ atoms to form distorted SeHo3Mg2 square pyramids that share a cornercorner with one SeHo3Mg tetrahedra, corners with eight SeHo3Mg2 trigonal bipyramids, edges with four SeHo3Mg2 square pyramids, an edgeedge with one SeHo3Mg tetrahedra, and edges with two SeHo3Mg2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three Ho3+ atoms to form distorted SeHo3Mg2 square pyramids that share corners with two equivalent SeHo4Mg square pyramids, a cornercorner with one SeHo3Mg tetrahedra, corners with six SeHo3Mg2 trigonal bipyramids, edges with three SeHo3Mg2 square pyramids, an edgeedge with one SeHo3Mg tetrahedra, and edges with three SeHo3Mg2 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four Ho3+ atoms to form distorted SeHo4Mg square pyramids that share corners with two equivalent SeHo3Mg2 square pyramids, corners with two equivalent SeHo3Mg tetrahedra, corners with two equivalent SeHo4Mg trigonal bipyramids, edges with three SeHo3Mg2 square pyramids, an edgeedge with one SeHo3Mg tetrahedra, and edges with five SeHo3Mg2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded to one Mg2+ and four Ho3+ atoms to form distorted SeHo4Mg trigonal bipyramids that share corners with eight SeHo3Mg2 square pyramids, corners with three equivalent SeHo3Mg tetrahedra, edges with two SeHo3Mg2 square pyramids, and edges with four SeHo3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2MgSe4 by Materials Project

MgHo2Se4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgHo2Se4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent HoSe6 octahedra, and corners with six HoSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Mg–Se bond distances ranging from 2.57–2.61 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one MgSe4 tetrahedra, corners with five HoSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and edges with four equivalent HoSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.80–2.85 Å. There are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to four Se2- atoms to form HoSe4 tetrahedra that share a cornercorner with one HoSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four HoSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Ho–Se bond distances ranging from 2.69–2.73 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with two equivalent MgSe4 tetrahedra, corners with four HoSe4 tetrahedra, edges with two equivalent HoSe6 octahedra, and edges with four equivalent MgSe6 octahedra. There are a spread of Ho–Se bond distances ranging from 2.86–2.94 Å. In the third Ho3+ site, Ho3+ is bonded to four Se2- atoms to form HoSe4 tetrahedra that share a cornercorner with one HoSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four HoSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Ho–Se bond distances ranging from 2.69–2.74 Å. In the fourth Ho3+ site, Ho3+ is bonded to four Se2- atoms to form HoSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent HoSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four HoSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Ho–Se bond distances ranging from 2.70–2.73 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Mg2+ and two Ho3+ atoms to form distorted SeHo2Mg2 tetrahedra that share corners with seven SeHo3Mg tetrahedra, corners with two equivalent SeHo2Mg2 trigonal pyramids, edges with two SeHo2Mg2 tetrahedra, and an edgeedge with one SeHo2Mg2 trigonal pyramid. In the second Se2- site, Se2- is bonded to two Mg2+ and two equivalent Ho3+ atoms to form distorted SeHo2Mg2 trigonal pyramids that share corners with nine SeHo2Mg2 tetrahedra, edges with two SeHo3Mg tetrahedra, and an edgeedge with one SeHo2Mg2 trigonal pyramid. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Ho3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ho3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Ho3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Ho3+ atoms. In the seventh Se2- site, Se2- is bonded to one Mg2+ and three Ho3+ atoms to form distorted SeHo3Mg tetrahedra that share corners with six SeHo2Mg2 tetrahedra, corners with three equivalent SeHo2Mg2 trigonal pyramids, edges with two SeHo3Mg tetrahedra, and an edgeedge with one SeHo2Mg2 trigonal pyramid. In the eighth Se2- site, Se2- is bonded to two equivalent Mg2+ and two Ho3+ atoms to form distorted SeHo2Mg2 tetrahedra that share corners with five SeHo2Mg2 tetrahedra, corners with four equivalent SeHo2Mg2 trigonal pyramids, and edges with three SeHo3Mg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoBi3 by Materials Project

HoBi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Bi atoms to form a mixture of edge, face, and corner-sharing HoBi12 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.61 Å) Ho–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 12-coordinate geometry to four equivalent Ho and eight Bi atoms. There are four shorter (3.31 Å) and four longer (3.61 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Ho and eight equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4MgS7 by Materials Project

MgHo4S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with three HoS6 octahedra, corners with six HoS7 pentagonal bipyramids, edges with two equivalent MgS6 octahedra, edges with three equivalent HoS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–55°. There are a spread of Mg–S bond distances ranging from 2.55–2.69 Å. There are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with four equivalent MgS6 octahedra, corners with four HoS6 octahedra, an edgeedge with one MgS6 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 19–74°. There are a spread of Ho–S bond distances ranging from 2.70–3.06 Å. In the second Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with two equivalent MgS6 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 2.69–2.98 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one MgS6 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 53–55°. There are a spread of Ho–S bond distances ranging from 2.65–2.72 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS6 octahedra, corners with two equivalent MgS6 octahedra, corners with six HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, edges with three equivalent MgS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of Ho–S bond distances ranging from 2.66–2.77 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and four Ho3+ atoms to form distorted SHo4Mg trigonal bipyramids that share corners with five SHo3Mg tetrahedra, corners with four SHo5 trigonal bipyramids, an edgeedge with one SHo4 tetrahedra, and edges with five SHo4Mg trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Mg2+ and three Ho3+ atoms to form distorted SHo3Mg2 trigonal bipyramids that share corners with five SHo3Mg tetrahedra, corners with four SHo5 trigonal bipyramids, an edgeedge with one SHo3Mg tetrahedra, and edges with five SHo4Mg trigonal bipyramids. In the third S2- site, S2- is bonded to five Ho3+ atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent SHo3Mg tetrahedra, corners with six SHo4Mg trigonal bipyramids, edges with three SHo3Mg tetrahedra, and edges with six SHo3Mg2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Ho3+ atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent SHo4 tetrahedra, corners with six SHo4Mg trigonal bipyramids, edges with three SHo3Mg tetrahedra, and edges with six SHo4Mg trigonal bipyramids. In the fifth S2- site, S2- is bonded to one Mg2+ and three Ho3+ atoms to form distorted SHo3Mg tetrahedra that share corners with three SHo3Mg tetrahedra, corners with nine SHo4Mg trigonal bipyramids, and edges with four SHo3Mg2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 tetrahedra that share corners with three SHo3Mg tetrahedra, corners with nine SHo4Mg trigonal bipyramids, and edges with four SHo4Mg trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSi2 by Materials Project

HoSi2 is hexagonal omega structure-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ho is bonded to twelve Si atoms to form a mixture of edge and face-sharing HoSi12 cuboctahedra. There are a spread of Ho–Si bond distances ranging from 3.04–3.17 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ho and three Si atoms. There are two shorter (2.34 Å) and one longer (2.41 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ho and three Si atoms. Both Si–Si bond lengths are 2.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4Ga12Fe by Materials Project

Ho4FeGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with twelve equivalent HoGa12 cuboctahedra, edges with twelve equivalent GaHo4Ga8 cuboctahedra, faces with six equivalent HoGa12 cuboctahedra, faces with six equivalent GaHo4Ga8 cuboctahedra, and faces with two equivalent FeGa6 octahedra. There are six shorter (3.03 Å) and six longer (3.04 Å) Ho–Ga bond lengths. Fe is bonded to six equivalent Ga atoms to form FeGa6 octahedra that share corners with twenty-four equivalent GaHo4Ga8 cuboctahedra and faces with eight equivalent HoGa12 cuboctahedra. All Fe–Ga bond lengths are 2.43 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent GaHo4Ga8 cuboctahedra, corners with four equivalent FeGa6 octahedra, edges with eight equivalent HoGa12 cuboctahedra, edges with eight equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with six equivalent GaHo4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.83 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Ho, one Fe, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoMgAg by Materials Project

MgHoAg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Ag atoms. There are two shorter (2.81 Å) and two longer (2.96 Å) Mg–Ag bond lengths. Ho is bonded in a 5-coordinate geometry to five Ag atoms. There are four shorter (3.11 Å) and one longer (3.18 Å) Ho–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Ho atoms. In the second Ag site, Ag is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4Ga12Pt by Materials Project

Ho4PtGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with twelve equivalent HoGa12 cuboctahedra, edges with twelve equivalent GaHo4Ga8 cuboctahedra, faces with six equivalent HoGa12 cuboctahedra, faces with six equivalent GaHo4Ga8 cuboctahedra, and faces with two equivalent PtGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.08 Å) Ho–Ga bond lengths. Pt is bonded to six equivalent Ga atoms to form PtGa6 octahedra that share corners with twenty-four equivalent GaHo4Ga8 cuboctahedra and faces with eight equivalent HoGa12 cuboctahedra. All Pt–Ga bond lengths are 2.56 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Ho, one Pt, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.79 Å. In the second Ga site, Ga is bonded to four equivalent Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent GaHo4Ga8 cuboctahedra, corners with four equivalent PtGa6 octahedra, edges with eight equivalent HoGa12 cuboctahedra, edges with eight equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with six equivalent GaHo4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. All Ga–Ga bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoC3S3(O2F)9 by Materials Project

HoO9(CF3)3(SO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, and two HoO9 clusters. In each HoO9 cluster, Ho is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.30 Å) and three longer (2.31 Å) Ho–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ho atom. In the second O site, O is bonded in a single-bond geometry to one Ho atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAlNi4 by Materials Project

HoNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.78–3.16 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ho, seven Ni, and two equivalent Al atoms. There are a spread of Ni–Ni bond distances ranging from 2.48–2.86 Å. Both Ni–Al bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Ho, six Ni, and two equivalent Al atoms to form a mixture of distorted edge, corner, and face-sharing NiHo4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.50 Å. Both Ni–Al bond lengths are 2.43 Å. Al is bonded in a 12-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4CdSe7 by Materials Project

Ho4CdSe7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven Se2- atoms to form distorted HoSe7 pentagonal bipyramids that share corners with four HoSe6 octahedra, corners with four equivalent CdSe6 octahedra, an edgeedge with one CdSe6 octahedra, edges with three equivalent HoSe6 octahedra, edges with two equivalent HoSe7 pentagonal bipyramids, and faces with two equivalent HoSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–69°. There are a spread of Ho–Se bond distances ranging from 2.84–3.18 Å. In the second Ho3+ site, Ho3+ is bonded to seven Se2- atoms to form distorted HoSe7 pentagonal bipyramids that share corners with two equivalent CdSe6 octahedra, corners with six HoSe6 octahedra, edges with four HoSe6 octahedra, edges with two equivalent HoSe7 pentagonal bipyramids, and faces with two equivalent HoSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–68°. There are a spread of Ho–Se bond distances ranging from 2.84–3.11 Å. In the third Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, a cornercorner with one CdSe6 octahedra, corners with four HoSe7 pentagonal bipyramids, edges with two equivalent HoSe6 octahedra, and edges with six HoSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–Se bond distances ranging from 2.79–2.87 Å. In the fourth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with two equivalent CdSe6 octahedra, corners with six HoSe7 pentagonal bipyramids, edges with two equivalent HoSe6 octahedra, edges with three equivalent CdSe6 octahedra, and an edgeedge with one HoSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Ho–Se bond distances ranging from 2.77–2.91 Å. Cd2+ is bonded to six Se2- atoms to form CdSe6 octahedra that share corners with three HoSe6 octahedra, corners with six HoSe7 pentagonal bipyramids, edges with two equivalent CdSe6 octahedra, edges with three equivalent HoSe6 octahedra, and an edgeedge with one HoSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of Cd–Se bond distances ranging from 2.77–2.89 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ho3+ and one Cd2+ atom to form distorted SeHo4Cd trigonal bipyramids that share corners with five SeHo3Cd tetrahedra, corners with four SeHo5 trigonal bipyramids, an edgeedge with one SeHo4 tetrahedra, and edges with five SeHo4Cd trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Ho3+ and two equivalent Cd2+ atoms to form distorted SeHo3Cd2 trigonal bipyramids that share corners with five SeHo3Cd tetrahedra, corners with four SeHo5 trigonal bipyramids, an edgeedge with one SeHo3Cd tetrahedra, and edges with five SeHo4Cd trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Ho3+ atoms to form distorted SeHo5 trigonal bipyramids that share corners with four equivalent SeHo3Cd tetrahedra, corners with six SeHo4Cd trigonal bipyramids, edges with three SeHo3Cd tetrahedra, and edges with six SeHo3Cd2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Ho3+ atoms to form distorted SeHo5 trigonal bipyramids that share corners with four equivalent SeHo4 tetrahedra, corners with six SeHo4Cd trigonal bipyramids, edges with three SeHo3Cd tetrahedra, and edges with six SeHo4Cd trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to three Ho3+ and one Cd2+ atom to form distorted SeHo3Cd tetrahedra that share corners with three SeHo3Cd tetrahedra, corners with nine SeHo4Cd trigonal bipyramids, and edges with four SeHo3Cd2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to four Ho3+ atoms to form distorted SeHo4 tetrahedra that share corners with three SeHo3Cd tetrahedra, corners with nine SeHo4Cd trigonal bipyramids, and edges with four SeHo4Cd trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a square co-planar geometry to two equivalent Ho3+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4MnS7 by Materials Project

Ho4MnS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first 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 2.71–3.05 Å. In the second Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with two equivalent MnS6 octahedra, corners with six HoS6 octahedra, edges with four HoS6 octahedra, 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 2.69–2.98 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one MnS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, and edges with three equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ho–S bond distances ranging from 2.66–2.72 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS6 octahedra, corners with two equivalent MnS6 octahedra, corners with four equivalent HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, edges with three equivalent MnS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–52°. There are a spread of Ho–S bond distances ranging from 2.67–2.77 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, edges with two equivalent MnS6 octahedra, and edges with three equivalent HoS6 octahedra. The corner-sharing octahedra tilt angles range from 3–55°. There are a spread of Mn–S bond distances ranging from 2.53–2.66 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ho3+ and one Mn2+ atom to form distorted SHo4Mn trigonal bipyramids that share corners with five SHo3Mn tetrahedra, corners with four SHo5 trigonal bipyramids, an edgeedge with one SHo4 tetrahedra, and edges with five SHo4Mn trigonal bipyramids. In the second S2- site, S2- is bonded to three Ho3+ and two equivalent Mn2+ atoms to form distorted SHo3Mn2 trigonal bipyramids that share corners with five SHo3Mn tetrahedra, corners with four SHo5 trigonal bipyramids, an edgeedge with one SHo3Mn tetrahedra, and edges with five SHo4Mn trigonal bipyramids. In the third S2- site, S2- is bonded to five Ho3+ atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent SHo3Mn tetrahedra, corners with six SHo4Mn trigonal bipyramids, edges with three SHo3Mn tetrahedra, and edges with six SHo3Mn2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Ho3+ atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent SHo4 tetrahedra, corners with six SHo4Mn trigonal bipyramids, edges with three SHo3Mn tetrahedra, and edges with six SHo4Mn trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Ho3+ and one Mn2+ atom to form distorted SHo3Mn tetrahedra that share corners with three SHo3Mn tetrahedra, corners with nine SHo4Mn trigonal bipyramids, and edges with four SHo3Mn2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 tetrahedra that share corners with three SHo3Mn tetrahedra, corners with nine SHo4Mn trigonal bipyramids, and edges with four SHo4Mn trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ho3+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗