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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↗
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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↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on Ho3SbO3 by Materials Project

Ho3SbO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four O2- atoms. There are two shorter (3.35 Å) and two longer (3.40 Å) Ho–Sb bond lengths. There are a spread of Ho–O bond distances ranging from 2.24–2.67 Å. In the second Ho3+ site, Ho3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb3- and four O2- atoms. Both Ho–Sb bond lengths are 3.22 Å. There are a spread of Ho–O bond distances ranging from 2.19–2.29 Å. In the third Ho3+ site, Ho3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb3- and four O2- atoms. Both Ho–Sb bond lengths are 3.18 Å. There are a spread of Ho–O bond distances ranging from 2.20–2.40 Å. Sb3- is bonded in a body-centered cubic geometry to eight Ho3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the second O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 trigonal pyramids. In the third O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing OHo4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YHo by Materials Project

HoY is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded to six equivalent Ho and six equivalent Y atoms to form HoY6Ho6 cuboctahedra that share corners with eighteen equivalent HoY6Ho6 cuboctahedra, edges with six equivalent HoY6Ho6 cuboctahedra, edges with twelve equivalent YY6Ho6 cuboctahedra, faces with eight equivalent HoY6Ho6 cuboctahedra, and faces with twelve equivalent YY6Ho6 cuboctahedra. All Ho–Ho bond lengths are 3.61 Å. All Ho–Y bond lengths are 3.54 Å. Y is bonded to six equivalent Ho and six equivalent Y atoms to form YY6Ho6 cuboctahedra that share corners with eighteen equivalent YY6Ho6 cuboctahedra, edges with six equivalent YY6Ho6 cuboctahedra, edges with twelve equivalent HoY6Ho6 cuboctahedra, faces with eight equivalent YY6Ho6 cuboctahedra, and faces with twelve equivalent HoY6Ho6 cuboctahedra. All Y–Y bond lengths are 3.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoZnSn2 by Materials Project

HoZnSn2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho is bonded to four equivalent Zn and eight Sn atoms to form a mixture of face, edge, and corner-sharing HoZn4Sn8 cuboctahedra. All Ho–Zn bond lengths are 3.29 Å. There are four shorter (3.14 Å) and four longer (3.29 Å) Ho–Sn bond lengths. Zn is bonded in a 12-coordinate geometry to four equivalent Ho, four equivalent Zn, and four equivalent Sn atoms. All Zn–Zn bond lengths are 3.08 Å. All Zn–Sn bond lengths are 2.86 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Ho and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.08 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Ho and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4(HoS2)11 by Materials Project

La4(HoS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six 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 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 40–50°. There are a spread of Ho–S bond distances ranging from 2.70–2.89 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ho–S bond distances ranging from 2.65–2.78 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- 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 51–63°. There are a spread of Ho–S bond distances ranging from 2.66–2.80 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- 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 51–63°. There are a spread of Ho–S bond distances ranging from 2.67–2.77 Å. In the fifth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ho–S bond distances ranging from 2.66–2.78 Å. In the sixth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.73 Å) and four longer (2.74 Å) Ho–S bond lengths. There are two inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.07 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.49 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ho3+ and two equivalent La+2.75+ atoms to form distorted SLa2Ho3 trigonal bipyramids that share corners with four SLa2Ho3 trigonal bipyramids, corners with two SLaHo3 trigonal pyramids, edges with six SLa2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Ho3+ and one La+2.75+ atom. In the fourth S2- site, S2- is bonded to three Ho3+ and two equivalent La+2.75+ atoms to form distorted SLa2Ho3 trigonal bipyramids that share corners with six SLa2Ho3 trigonal bipyramids, corners with two equivalent SLaHo3 trigonal pyramids, edges with two equivalent SLa2Ho3 square pyramids, edges with four SLa2Ho3 trigonal bipyramids, and an edgeedge with one SLaHo3 trigonal pyramid. In the fifth S2- site, S2- is bonded to three Ho3+ and two equivalent La+2.75+ atoms to form distorted SLa2Ho3 square pyramids that share corners with two equivalent SLa2Ho3 square pyramids, corners with four SLa3Ho2 trigonal bipyramids, edges with three SLa2Ho3 square pyramids, edges with three SLa2Ho3 trigonal bipyramids, and edges with two equivalent SLaHo3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Ho3+ and two equivalent La+2.75+ atoms to form distorted SLa2Ho3 square pyramids that share corners with four SLa2Ho3 square pyramids, corners with two equivalent SLa3Ho2 trigonal bipyramids, corners with two equivalent SLaHo3 trigonal pyramids, edges with four SLa2Ho3 square pyramids, and edges with three SLa3Ho2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Ho3+ and three La+2.75+ atoms to form distorted SLa3Ho2 trigonal bipyramids that share corners with four SLa2Ho3 square pyramids, corners with two equivalent SLa2Ho3 trigonal bipyramids, corners with four equivalent SHo4 trigonal pyramids, edges with two SLa2Ho3 square pyramids, edges with six SLa2Ho3 trigonal bipyramids, and edges with three SLaHo3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Ho3+ and one La+2.75+ atom to form distorted SLaHo3 trigonal pyramids that share corners with two equivalent SLa2Ho3 square pyramids, corners with four SLa2Ho3 trigonal bipyramids, corners with five SLaHo3 trigonal pyramids, edges with two equivalent SLa2Ho3 square pyramids, and edges with three SLa3Ho2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the tenth S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 trigonal pyramids that share corners with five SLa2Ho3 trigonal bipyramids, corners with five SLaHo3 trigonal pyramids, edges with three SLa2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Ho3+ and three La+2.75+ atoms to form distorted SLa3Ho2 trigonal bipyramids that share corners with two equivalent SLa2Ho3 square pyramids, corners with four SLa2Ho3 trigonal bipyramids, a cornercorner with one SLaHo3 trigonal pyramid, edges with two equivalent SLa2Ho3 square pyramids, and edges with six SLa2Ho3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6Pb2Se11 by Materials Project

Ho6Pb2Se11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three HoSe6 octahedra, corners with two equivalent PbSe7 pentagonal bipyramids, and edges with five HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 9–43°. There are a spread of Ho–Se bond distances ranging from 2.81–2.89 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three HoSe6 octahedra, corners with two equivalent HoSe7 pentagonal bipyramids, and edges with five HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–43°. There are a spread of Ho–Se bond distances ranging from 2.80–2.97 Å. In the third Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three HoSe6 octahedra, corners with four equivalent PbSe7 pentagonal bipyramids, edges with five HoSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–48°. There are a spread of Ho–Se bond distances ranging from 2.81–2.92 Å. In the fourth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three HoSe6 octahedra, corners with four equivalent HoSe7 pentagonal bipyramids, edges with five HoSe6 octahedra, and an edgeedge with one HoSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–57°. There are a spread of Ho–Se bond distances ranging from 2.82–2.89 Å. In the fifth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with two HoSe6 octahedra, corners with two equivalent HoSe7 pentagonal bipyramids, corners with two equivalent PbSe7 pentagonal bipyramids, edges with two equivalent HoSe6 octahedra, edges with three equivalent HoSe7 pentagonal bipyramids, and edges with three equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Ho–Se bond distances ranging from 2.80–2.92 Å. In the sixth Ho3+ site, Ho3+ is bonded to seven Se2- atoms to form distorted HoSe7 pentagonal bipyramids that share corners with eight HoSe6 octahedra, edges with four HoSe6 octahedra, edges with two equivalent PbSe7 pentagonal bipyramids, 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 2.86–3.23 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.91–3.65 Å. In the second Pb2+ site, Pb2+ is bonded to seven Se2- atoms to form distorted PbSe7 pentagonal bipyramids that share corners with eight HoSe6 octahedra, edges with four HoSe6 octahedra, edges with two equivalent HoSe7 pentagonal bipyramids, and faces with two equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–68°. There are a spread of Pb–Se bond distances ranging from 2.95–3.36 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ho3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ho3+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Ho3+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ho3+ and two equivalent Pb2+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ho3+ and one Pb2+ atom. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Ho3+ and one Pb2+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ho3+ and two equivalent Pb2+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ho3+ and one Pb2+ atom. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ho3+ and two equivalent Pb2+ atoms. In the eleventh Se2- site, Se2- is bonded to five Ho3+ atoms to form distorted edge-sharing SeHo5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAlCu by Materials Project

HoCuAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 5-coordinate geometry to five Cu and six equivalent Al atoms. There are one shorter (2.88 Å) and four longer (2.91 Å) Ho–Cu bond lengths. There are two shorter (3.17 Å) and four longer (3.22 Å) Ho–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted q6 geometry to three equivalent Ho and six equivalent Al atoms. All Cu–Al bond lengths are 2.60 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Al atoms. All Cu–Al bond lengths are 2.72 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ho, four Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrHo by Materials Project

HoPr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded to six equivalent Ho and six equivalent Pr atoms to form HoPr6Ho6 cuboctahedra that share corners with eighteen equivalent HoPr6Ho6 cuboctahedra, edges with six equivalent HoPr6Ho6 cuboctahedra, edges with twelve equivalent PrPr6Ho6 cuboctahedra, faces with eight equivalent HoPr6Ho6 cuboctahedra, and faces with twelve equivalent PrPr6Ho6 cuboctahedra. All Ho–Ho bond lengths are 3.64 Å. All Ho–Pr bond lengths are 3.63 Å. Pr is bonded to six equivalent Ho and six equivalent Pr atoms to form PrPr6Ho6 cuboctahedra that share corners with eighteen equivalent PrPr6Ho6 cuboctahedra, edges with six equivalent PrPr6Ho6 cuboctahedra, edges with twelve equivalent HoPr6Ho6 cuboctahedra, faces with eight equivalent PrPr6Ho6 cuboctahedra, and faces with twelve equivalent HoPr6Ho6 cuboctahedra. All Pr–Pr bond lengths are 3.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Fe17C3 by Materials Project

Ho2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.07 Å) and three longer (3.31 Å) Ho–Fe bond lengths. All Ho–C bond lengths are 2.49 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with four equivalent FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, faces with four equivalent FeHo2Fe10 cuboctahedra, and faces with four equivalent CHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.65 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–C bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.66 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. C is bonded to two equivalent Ho and four Fe atoms to form CHo2Fe4 octahedra that share corners with two equivalent FeHo2Fe10 cuboctahedra, corners with four equivalent CHo2Fe4 octahedra, and faces with four equivalent FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗