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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↗
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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↗
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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↗
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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↗
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Materials Data on HoBiRh by Materials Project

HoRhBi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Rh and six equivalent Bi atoms. There are one shorter (3.07 Å) and four longer (3.08 Å) Ho–Rh bond lengths. There are two shorter (3.25 Å) and four longer (3.36 Å) Ho–Bi bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Bi atoms. All Rh–Bi bond lengths are 2.84 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Bi atoms. All Rh–Bi bond lengths are 2.86 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Ho and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoFeNi4 by Materials Project

HoFeNi4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Ho–Fe bond lengths are 2.83 Å. There are three shorter (2.83 Å) and twelve longer (3.15 Å) Ho–Ni bond lengths. Fe is bonded to three equivalent Ho and nine Ni atoms to form distorted FeHo3Ni9 cuboctahedra that share corners with twenty-one NiHo3Fe3Ni6 cuboctahedra, edges with six equivalent FeHo3Ni9 cuboctahedra, faces with two equivalent FeHo3Ni9 cuboctahedra, and faces with twenty-one NiHo3Fe3Ni6 cuboctahedra. There are six shorter (2.43 Å) and three longer (2.83 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Ho, three equivalent Fe, and six equivalent Ni atoms to form distorted NiHo3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeHo3Ni9 cuboctahedra, corners with twelve equivalent NiHo4Fe2Ni6 cuboctahedra, edges with six equivalent NiHo3Fe3Ni6 cuboctahedra, faces with three equivalent FeHo3Ni9 cuboctahedra, and faces with twenty NiHo3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. In the second Ni site, Ni is bonded to four equivalent Ho, two equivalent Fe, and six Ni atoms to form NiHo4Fe2Ni6 cuboctahedra that share corners with four equivalent FeHo3Ni9 cuboctahedra, corners with twenty NiHo3Fe3Ni6 cuboctahedra, edges with ten equivalent NiHo4Fe2Ni6 cuboctahedra, faces with six equivalent FeHo3Ni9 cuboctahedra, and faces with sixteen NiHo3Fe3Ni6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbHo3 by Materials Project

Ho3Tb 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 Tb atoms to form HoTb4Ho8 cuboctahedra that share corners with twelve equivalent HoTb4Ho8 cuboctahedra, edges with eight equivalent TbHo12 cuboctahedra, edges with sixteen equivalent HoTb4Ho8 cuboctahedra, faces with four equivalent TbHo12 cuboctahedra, and faces with fourteen equivalent HoTb4Ho8 cuboctahedra. All Ho–Ho bond lengths are 3.53 Å. All Ho–Tb bond lengths are 3.53 Å. Tb is bonded to twelve equivalent Ho atoms to form TbHo12 cuboctahedra that share corners with twelve equivalent TbHo12 cuboctahedra, edges with twenty-four equivalent HoTb4Ho8 cuboctahedra, faces with six equivalent TbHo12 cuboctahedra, and faces with twelve equivalent HoTb4Ho8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoGa3Ru by Materials Project

HoRuGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to four equivalent Ru and ten Ga atoms. All Ho–Ru bond lengths are 3.21 Å. There are eight shorter (2.95 Å) and two longer (3.21 Å) Ho–Ga bond lengths. Ru is bonded to four equivalent Ho and eight equivalent Ga atoms to form distorted RuHo4Ga8 cuboctahedra that share corners with four equivalent RuHo4Ga8 cuboctahedra, edges with four equivalent GaHo6 octahedra, and faces with eight equivalent RuHo4Ga8 cuboctahedra. All Ru–Ga bond lengths are 2.67 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Ho atoms to form GaHo6 octahedra that share corners with six equivalent GaHo6 octahedra and edges with twelve equivalent RuHo4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Ho, three equivalent Ru, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSiNi4 by Materials Project

HoNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Ho–Ni bond distances ranging from 2.79–3.10 Å. All Ho–Si bond lengths are 3.20 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ho, five Ni, and two equivalent Si atoms. There are four shorter (2.46 Å) and one longer (2.56 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.35 Å. In the second Ni site, Ni is bonded to four equivalent Ho, six Ni, and two equivalent Si atoms to form NiHo4Si2Ni6 cuboctahedra that share corners with four equivalent SiHo4Ni8 cuboctahedra, corners with twelve equivalent NiHo4Si2Ni6 cuboctahedra, edges with four equivalent SiHo4Ni8 cuboctahedra, edges with six equivalent NiHo4Si2Ni6 cuboctahedra, faces with four equivalent SiHo4Ni8 cuboctahedra, and faces with six equivalent NiHo4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. Both Ni–Si bond lengths are 2.40 Å. Si is bonded to four equivalent Ho and eight Ni atoms to form distorted SiHo4Ni8 cuboctahedra that share corners with eight equivalent NiHo4Si2Ni6 cuboctahedra, corners with eight equivalent SiHo4Ni8 cuboctahedra, edges with two equivalent SiHo4Ni8 cuboctahedra, edges with eight equivalent NiHo4Si2Ni6 cuboctahedra, faces with two equivalent SiHo4Ni8 cuboctahedra, and faces with eight equivalent NiHo4Si2Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoZnPd by Materials Project

HoPdZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Pd and six equivalent Zn atoms. There are four shorter (2.93 Å) and one longer (2.95 Å) Ho–Pd bond lengths. There are two shorter (3.16 Å) and four longer (3.22 Å) Ho–Zn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Zn atoms. All Pd–Zn bond lengths are 2.65 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Zn atoms. All Pd–Zn bond lengths are 2.78 Å. Zn is bonded in a 4-coordinate geometry to six equivalent Ho and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSnIr by Materials Project

HoIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are four shorter (3.01 Å) and one longer (3.02 Å) Ho–Ir bond lengths. There are two shorter (3.19 Å) and four longer (3.29 Å) Ho–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.77 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.81 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Ho and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(Ga3Ru)3 by Materials Project

Ho2(RuGa3)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 3.04–3.17 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.56–2.63 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.60 Å) and four longer (2.61 Å) Ru–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Ru, and six Ga atoms. All Ga–Ga bond lengths are 2.75 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Ho, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.96 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Ho, three Ru, and five Ga atoms. There are one shorter (2.72 Å) and two longer (2.84 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(Al3Ir)3 by Materials Project

Ho2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Ho–Al bond distances ranging from 3.04–3.14 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are four shorter (2.56 Å) and four longer (2.62 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.55–2.61 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho and three Ir atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Ho and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCO4 by Materials Project

HoCO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of Ho–O bond distances ranging from 2.20–2.88 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Ho atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ho and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Ho and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ho and one C atom.

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