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DOE OSTI2020

Materials Data on HoCd2 by Materials Project

HoCd2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ho is bonded to two equivalent Ho and six equivalent Cd atoms to form HoHo2Cd6 hexagonal bipyramids that share corners with two equivalent HoHo2Cd6 hexagonal bipyramids, corners with six equivalent CdHo3Cd5 hexagonal bipyramids, edges with six equivalent HoHo2Cd6 hexagonal bipyramids, and edges with eighteen equivalent CdHo3Cd5 hexagonal bipyramids. Both Ho–Ho bond lengths are 3.24 Å. All Ho–Cd bond lengths are 3.14 Å. Cd is bonded to three equivalent Ho and five equivalent Cd atoms to form distorted CdHo3Cd5 hexagonal bipyramids that share corners with three equivalent HoHo2Cd6 hexagonal bipyramids, corners with five equivalent CdHo3Cd5 hexagonal bipyramids, edges with nine equivalent HoHo2Cd6 hexagonal bipyramids, and edges with fifteen equivalent CdHo3Cd5 hexagonal bipyramids. There are three shorter (3.15 Å) and two longer (3.24 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoClO2 by Materials Project

HoO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ho is bonded in a 9-coordinate geometry to six O and three equivalent Cl atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.41 Å. There are two shorter (2.78 Å) and one longer (2.89 Å) Ho–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent Ho atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three equivalent Ho atoms. Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ho atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ho3C4 by Materials Project

Ho3C4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six C+2.25- atoms to form HoC6 octahedra that share corners with two equivalent HoC6 octahedra, corners with four equivalent HoC7 pentagonal bipyramids, and edges with four equivalent HoC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.49 Å) and four longer (2.60 Å) Ho–C bond lengths. In the second Ho3+ site, Ho3+ is bonded to six C+2.25- atoms to form HoC6 octahedra that share a cornercorner with one HoC6 octahedra and edges with four equivalent HoC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ho–C bond distances ranging from 2.33–2.62 Å. In the third Ho3+ site, Ho3+ is bonded to seven C+2.25- atoms to form distorted HoC7 pentagonal bipyramids that share a cornercorner with one HoC6 octahedra, corners with two equivalent HoC7 pentagonal bipyramids, edges with three HoC6 octahedra, edges with two equivalent HoC7 pentagonal bipyramids, and faces with two equivalent HoC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–C bond distances ranging from 2.48–2.74 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven C+2.25- atoms. There are a spread of Ho–C bond distances ranging from 2.34–2.83 Å. There are seven inequivalent C+2.25- sites. In the first C+2.25- site, C+2.25- is bonded to six Ho3+ atoms to form a mixture of edge and corner-sharing CHo6 octahedra. The corner-sharing octahedra tilt angles range from 0–85°. In the second C+2.25- site, C+2.25- is bonded to six Ho3+ atoms to form a mixture of edge and corner-sharing CHo6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both C–Ho bond lengths are 2.34 Å. In the third C+2.25- site, C+2.25- is bonded to six Ho3+ atoms to form a mixture of edge and corner-sharing CHo6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both C–Ho bond lengths are 2.34 Å. In the fourth C+2.25- site, C+2.25- is bonded to six Ho3+ atoms to form a mixture of edge and corner-sharing CHo6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth C+2.25- site, C+2.25- is bonded to five Ho3+ and one C+2.25- atom to form a mixture of edge and corner-sharing CHo5C octahedra. The corner-sharing octahedra tilt angles range from 4–85°. The C–C bond length is 1.35 Å. In the sixth C+2.25- site, C+2.25- is bonded in a 2-coordinate geometry to four equivalent Ho3+ and two equivalent C+2.25- atoms. In the seventh C+2.25- site, C+2.25- is bonded in a 6-coordinate geometry to five Ho3+ and one C+2.25- atom. The C–C bond length is 1.31 Å.

36 MATERIALS SCIENCE↗
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Materials Data on KHoF4 by Materials Project

KHoF4 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one HoF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six HoF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.55–3.08 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.61–3.01 Å. In the third K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one HoF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six HoF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.61–3.03 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.59–3.06 Å. In the fifth K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one HoF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six HoF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.62–3.09 Å. In the sixth K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.60–2.90 Å. There are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.16–2.30 Å. In the second Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share corners with five HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.21–2.28 Å. In the third Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.16–2.29 Å. In the fourth Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share corners with five HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.21–2.28 Å. In the fifth Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.16–2.29 Å. In the sixth Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share corners with five HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.21–2.28 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Ho3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Ho3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Ho3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Ho3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Ho3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Ho3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Ho3+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Ho3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Ho3+ atoms. In the thirteenth F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of corner and edge-sharing FK3Ho tetrahedra. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the fifteenth F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing FK3Ho tetrahedra. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the eighteenth F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing FK3Ho tetrahedra. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the twentieth F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing FK3Ho tetrahedra. In the twenty-first F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing FK3Ho tetrahedra. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the twenty-fourth F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing FK3Ho tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Ho3Te3N by Materials Project

Ho3NTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a distorted L-shaped geometry to two equivalent N3- and four Te2- atoms. There are one shorter (2.25 Å) and one longer (2.27 Å) Ho–N bond lengths. There are a spread of Ho–Te bond distances ranging from 3.19–3.39 Å. In the second Ho3+ site, Ho3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Ho–N bond length is 2.20 Å. There are a spread of Ho–Te bond distances ranging from 3.02–3.22 Å. In the third Ho3+ site, Ho3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Ho–N bond length is 2.20 Å. There are a spread of Ho–Te bond distances ranging from 3.04–3.29 Å. N3- is bonded to four Ho3+ atoms to form edge-sharing NHo4 tetrahedra. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ho3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ho3Ga by Materials Project

Ho3Ga is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to eight equivalent Ho and four equivalent Ga atoms to form distorted HoHo8Ga4 cuboctahedra that share corners with twelve equivalent HoHo8Ga4 cuboctahedra, edges with eight equivalent GaHo12 cuboctahedra, edges with sixteen equivalent HoHo8Ga4 cuboctahedra, faces with four equivalent GaHo12 cuboctahedra, and faces with fourteen equivalent HoHo8Ga4 cuboctahedra. All Ho–Ho bond lengths are 3.32 Å. All Ho–Ga bond lengths are 3.32 Å. Ga is bonded to twelve equivalent Ho atoms to form GaHo12 cuboctahedra that share corners with twelve equivalent GaHo12 cuboctahedra, edges with twenty-four equivalent HoHo8Ga4 cuboctahedra, faces with six equivalent GaHo12 cuboctahedra, and faces with twelve equivalent HoHo8Ga4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCu4Ni by Materials Project

HoNiCu4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded in a distorted hexagonal planar geometry to three equivalent Ni and fifteen Cu atoms. All Ho–Ni bond lengths are 2.86 Å. There are three shorter (2.86 Å) and twelve longer (3.20 Å) Ho–Cu bond lengths. Ni is bonded to three equivalent Ho and nine Cu atoms to form distorted NiHo3Cu9 cuboctahedra that share corners with twenty-one CuHo3Cu6Ni3 cuboctahedra, edges with six equivalent NiHo3Cu9 cuboctahedra, faces with two equivalent NiHo3Cu9 cuboctahedra, and faces with twenty-one CuHo3Cu6Ni3 cuboctahedra. There are six shorter (2.48 Å) and three longer (2.86 Å) Ni–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ho, three equivalent Ni, and six equivalent Cu atoms to form distorted CuHo3Cu6Ni3 cuboctahedra that share corners with nine equivalent NiHo3Cu9 cuboctahedra, corners with twelve equivalent CuHo4Cu6Ni2 cuboctahedra, edges with six equivalent CuHo3Cu6Ni3 cuboctahedra, faces with three equivalent NiHo3Cu9 cuboctahedra, and faces with twenty CuHo3Cu6Ni3 cuboctahedra. All Cu–Cu bond lengths are 2.48 Å. In the second Cu site, Cu is bonded to four equivalent Ho, two equivalent Ni, and six Cu atoms to form CuHo4Cu6Ni2 cuboctahedra that share corners with four equivalent NiHo3Cu9 cuboctahedra, corners with twenty CuHo3Cu6Ni3 cuboctahedra, edges with ten equivalent CuHo4Cu6Ni2 cuboctahedra, faces with six equivalent NiHo3Cu9 cuboctahedra, and faces with sixteen CuHo3Cu6Ni3 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.49 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Sc by Materials Project

Ho3Sc is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded to eight equivalent Ho and four equivalent Sc atoms to form HoHo8Sc4 cuboctahedra that share corners with four equivalent ScHo12 cuboctahedra, corners with fourteen equivalent HoHo8Sc4 cuboctahedra, edges with six equivalent ScHo12 cuboctahedra, edges with twelve equivalent HoHo8Sc4 cuboctahedra, faces with four equivalent ScHo12 cuboctahedra, and faces with sixteen equivalent HoHo8Sc4 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.45–3.58 Å. There are two shorter (3.41 Å) and two longer (3.53 Å) Ho–Sc bond lengths. Sc is bonded to twelve equivalent Ho atoms to form ScHo12 cuboctahedra that share corners with six equivalent ScHo12 cuboctahedra, corners with twelve equivalent HoHo8Sc4 cuboctahedra, edges with eighteen equivalent HoHo8Sc4 cuboctahedra, faces with eight equivalent ScHo12 cuboctahedra, and faces with twelve equivalent HoHo8Sc4 cuboctahedra.

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Materials Data on HoCo4Cu by Materials Project

HoCo4Cu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded in a distorted hexagonal planar geometry to fifteen Co and three equivalent Cu atoms. There are three shorter (2.83 Å) and twelve longer (3.16 Å) Ho–Co bond lengths. All Ho–Cu bond lengths are 2.83 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Ho, six equivalent Co, and three equivalent Cu atoms to form distorted CoHo3Co6Cu3 cuboctahedra that share corners with nine equivalent CuHo3Co9 cuboctahedra, corners with twelve equivalent CoHo4Co6Cu2 cuboctahedra, edges with six equivalent CoHo3Co6Cu3 cuboctahedra, faces with three equivalent CuHo3Co9 cuboctahedra, and faces with twenty CoHo3Co6Cu3 cuboctahedra. All Co–Co bond lengths are 2.44 Å. All Co–Cu bond lengths are 2.83 Å. In the second Co site, Co is bonded to four equivalent Ho, six Co, and two equivalent Cu atoms to form CoHo4Co6Cu2 cuboctahedra that share corners with four equivalent CuHo3Co9 cuboctahedra, corners with twenty CoHo3Co6Cu3 cuboctahedra, edges with ten equivalent CoHo4Co6Cu2 cuboctahedra, faces with six equivalent CuHo3Co9 cuboctahedra, and faces with sixteen CoHo3Co6Cu3 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.47 Å) Co–Co bond lengths. Both Co–Cu bond lengths are 2.45 Å. Cu is bonded to three equivalent Ho and nine Co atoms to form distorted CuHo3Co9 cuboctahedra that share corners with twenty-one CoHo3Co6Cu3 cuboctahedra, edges with six equivalent CuHo3Co9 cuboctahedra, faces with two equivalent CuHo3Co9 cuboctahedra, and faces with twenty-one CoHo3Co6Cu3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Er by Materials Project

ErHo3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to twelve equivalent Ho atoms to form ErHo12 cuboctahedra that share corners with six equivalent ErHo12 cuboctahedra, corners with twelve equivalent HoHo8Er4 cuboctahedra, edges with eighteen equivalent HoHo8Er4 cuboctahedra, faces with eight equivalent ErHo12 cuboctahedra, and faces with twelve equivalent HoHo8Er4 cuboctahedra. There are six shorter (3.49 Å) and six longer (3.59 Å) Er–Ho bond lengths. Ho is bonded to four equivalent Er and eight equivalent Ho atoms to form HoHo8Er4 cuboctahedra that share corners with four equivalent ErHo12 cuboctahedra, corners with fourteen equivalent HoHo8Er4 cuboctahedra, edges with six equivalent ErHo12 cuboctahedra, edges with twelve equivalent HoHo8Er4 cuboctahedra, faces with four equivalent ErHo12 cuboctahedra, and faces with sixteen equivalent HoHo8Er4 cuboctahedra. There are four shorter (3.49 Å) and four longer (3.59 Å) Ho–Ho bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on LiHo6B3O14 by Materials Project

LiHo6B3O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.55 Å. There are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing HoO7 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.23–2.42 Å. In the second Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.51 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.80 Å. In the fourth Ho3+ site, Ho3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing HoO7 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.26–2.42 Å. In the fifth Ho3+ site, Ho3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing HoO7 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.27–2.41 Å. In the sixth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.52 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Ho3+, and one B3+ atom. In the third O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ho3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three Ho3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Ho3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ho3+, and one B3+ atom. In the eighth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing OHo4 tetrahedra. In the ninth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the tenth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three Ho3+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Ho3+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ho2(Ga3Rh)3 by Materials Project

Ho2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ho–Ga bond distances ranging from 3.02–3.14 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.58–2.65 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.56–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Rh, and six Ga atoms. There are four shorter (2.75 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Ho, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.94 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Ho, three Rh, and five Ga atoms. There are one shorter (2.80 Å) and two longer (2.82 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho9Al5Se21 by Materials Project

Ho9Al5Se21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ho–Se bond distances ranging from 2.87–3.13 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ho–Se bond distances ranging from 2.86–3.19 Å. In the third Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ho–Se bond distances ranging from 2.88–3.18 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ho–Se bond distances ranging from 2.85–3.26 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ho–Se bond distances ranging from 2.87–3.16 Å. In the sixth Ho3+ site, Ho3+ is bonded to seven Se2- atoms to form distorted HoSe7 pentagonal bipyramids that share a cornercorner with one AlSe6 octahedra, corners with two equivalent HoSe7 pentagonal bipyramids, corners with two AlSe4 tetrahedra, an edgeedge with one AlSe6 octahedra, and an edgeedge with one AlSe4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ho–Se bond distances ranging from 2.89–3.07 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share a cornercorner with one HoSe7 pentagonal bipyramid. There are three shorter (2.39 Å) and one longer (2.40 Å) Al–Se bond lengths. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share a cornercorner with one HoSe7 pentagonal bipyramid and an edgeedge with one HoSe7 pentagonal bipyramid. There are a spread of Al–Se bond distances ranging from 2.38–2.40 Å. In the third Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with three equivalent HoSe7 pentagonal bipyramids and a faceface with one AlSe6 octahedra. There are three shorter (2.57 Å) and three longer (2.62 Å) Al–Se bond lengths. In the fourth Al3+ site, Al3+ is bonded to six Se2- atoms to form distorted AlSe6 octahedra that share edges with three equivalent HoSe7 pentagonal bipyramids and a faceface with one AlSe6 octahedra. There are three shorter (2.46 Å) and three longer (2.80 Å) Al–Se bond lengths. In the fifth Al3+ site, Al3+ is bonded to six Se2- atoms to form distorted face-sharing AlSe6 octahedra. There are three shorter (2.45 Å) and three longer (2.82 Å) Al–Se bond lengths. In the sixth Al3+ site, Al3+ is bonded to six Se2- atoms to form face-sharing AlSe6 octahedra. There are three shorter (2.56 Å) and three longer (2.62 Å) Al–Se bond lengths. There are fourteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ho3+ and one Al3+ atom to form distorted SeHo3Al tetrahedra that share corners with three SeHo3Al2 square pyramids and corners with three SeHo3Al trigonal pyramids. In the second Se2- site, Se2- is bonded to three Ho3+ and one Al3+ atom to form distorted SeHo3Al tetrahedra that share corners with three SeHo3Al2 square pyramids and corners with three SeHo3Al trigonal pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ho3+ and one Al3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Al3+ atom. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Al3+ atom. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Al3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Al3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Al3+ atom. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ho3+ and one Al3+ atom. In the tenth Se2- site, Se2- is bonded to three Ho3+ and two Al3+ atoms to form distorted SeHo3Al2 square pyramids that share corners with three SeHo3Al tetrahedra, a cornercorner with one SeHo3Al trigonal pyramid, edges with two equivalent SeHo3Al trigonal pyramids, and faces with two equivalent SeHo3Al2 square pyramids. In the eleventh Se2- site, Se2- is bonded to three Ho3+ and one Al3+ atom to form distorted SeHo3Al trigonal pyramids that share a cornercorner with one SeHo3Al2 square pyramid, corners with three SeHo3Al tetrahedra, edges with two equivalent SeHo3Al2 square pyramids, and edges with two equivalent SeHo3Al trigonal pyramids. In the twelfth Se2- site, Se2- is bonded to three Ho3+ and two Al3+ atoms to form distorted SeHo3Al2 square pyramids that share corners with three SeHo3Al tetrahedra, a cornercorner with one SeHo3Al trigonal pyramid, edges with two equivalent SeHo3Al trigonal pyramids, and faces with two equivalent SeHo3Al2 square pyramids. In the thirteenth Se2- site, Se2- is bonded to three Ho3+ and one Al3+ atom to form distorted SeHo3Al trigonal pyramids that share a cornercorner with one SeHo3Al2 square pyramid, corners with three SeHo3Al tetrahedra, edges with two equivalent SeHo3Al2 square pyramids, and edges with two equivalent SeHo3Al trigonal pyramids. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ho3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2B3O8 by Materials Project

Ho2B3O8 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ho is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.42 Å. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ho and two B atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ho and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Ho and one B atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ho and two equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHo by Materials Project

CsHo is alpha La-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cs is bonded to six equivalent Cs and six equivalent Ho atoms to form CsCs6Ho6 cuboctahedra that share corners with eighteen equivalent CsCs6Ho6 cuboctahedra, edges with six equivalent CsCs6Ho6 cuboctahedra, edges with twelve equivalent HoCs6Ho6 cuboctahedra, faces with eight equivalent CsCs6Ho6 cuboctahedra, and faces with twelve equivalent HoCs6Ho6 cuboctahedra. All Cs–Cs bond lengths are 3.77 Å. All Cs–Ho bond lengths are 4.36 Å. Ho is bonded to six equivalent Cs and six equivalent Ho atoms to form HoCs6Ho6 cuboctahedra that share corners with eighteen equivalent HoCs6Ho6 cuboctahedra, edges with six equivalent HoCs6Ho6 cuboctahedra, edges with twelve equivalent CsCs6Ho6 cuboctahedra, faces with eight equivalent HoCs6Ho6 cuboctahedra, and faces with twelve equivalent CsCs6Ho6 cuboctahedra. All Ho–Ho bond lengths are 3.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCdAu by Materials Project

HoAuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Au and six equivalent Cd atoms. There are four shorter (3.07 Å) and one longer (3.20 Å) Ho–Au bond lengths. There are two shorter (3.23 Å) and four longer (3.40 Å) Ho–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Cd atoms. All Au–Cd bond lengths are 2.84 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Cd atoms. All Au–Cd bond lengths are 2.94 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Ho and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Th by Materials Project

ThHo3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve equivalent Ho atoms to form ThHo12 cuboctahedra that share corners with six equivalent ThHo12 cuboctahedra, corners with twelve equivalent HoHo8Th4 cuboctahedra, edges with eighteen equivalent HoHo8Th4 cuboctahedra, faces with eight equivalent ThHo12 cuboctahedra, and faces with twelve equivalent HoHo8Th4 cuboctahedra. There are six shorter (3.55 Å) and six longer (3.56 Å) Th–Ho bond lengths. Ho is bonded to four equivalent Th and eight equivalent Ho atoms to form HoHo8Th4 cuboctahedra that share corners with four equivalent ThHo12 cuboctahedra, corners with fourteen equivalent HoHo8Th4 cuboctahedra, edges with six equivalent ThHo12 cuboctahedra, edges with twelve equivalent HoHo8Th4 cuboctahedra, faces with four equivalent ThHo12 cuboctahedra, and faces with sixteen equivalent HoHo8Th4 cuboctahedra. There are four shorter (3.55 Å) and four longer (3.56 Å) Ho–Ho bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyHo3 by Materials Project

Ho3Dy is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to eight equivalent Ho and four equivalent Dy atoms to form HoDy4Ho8 cuboctahedra that share corners with twelve equivalent HoDy4Ho8 cuboctahedra, edges with eight equivalent DyHo12 cuboctahedra, edges with sixteen equivalent HoDy4Ho8 cuboctahedra, faces with four equivalent DyHo12 cuboctahedra, and faces with fourteen equivalent HoDy4Ho8 cuboctahedra. All Ho–Ho bond lengths are 3.53 Å. All Ho–Dy bond lengths are 3.53 Å. Dy is bonded to twelve equivalent Ho atoms to form DyHo12 cuboctahedra that share corners with twelve equivalent DyHo12 cuboctahedra, edges with twenty-four equivalent HoDy4Ho8 cuboctahedra, faces with six equivalent DyHo12 cuboctahedra, and faces with twelve equivalent HoDy4Ho8 cuboctahedra.

36 MATERIALS SCIENCE↗