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DOE OSTI2020

Materials Data on Ho10Si17 by Materials Project

Ho10Si17 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to ten Si atoms. There are a spread of Ho–Si bond distances ranging from 2.90–3.31 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Ho–Si bond distances ranging from 2.90–3.25 Å. In the third Ho site, Ho is bonded in a 8-coordinate geometry to eleven Si atoms. There are a spread of Ho–Si bond distances ranging from 2.93–3.37 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. There are one shorter (2.34 Å) and two longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Ho and two equivalent Si atoms. Both Si–Si bond lengths are 2.39 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Ho and two Si atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.33–2.40 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to six Ho and two Si atoms. In the sixth Si site, Si is bonded in a 6-coordinate geometry to six Ho and two Si atoms. The Si–Si bond length is 2.43 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. The Si–Si bond length is 2.42 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. The Si–Si bond length is 2.40 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. In the tenth Si site, Si is bonded in a 8-coordinate geometry to six Ho and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho10Te7S10 by Materials Project

Ho10Te7S10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to four Te+1.43- and four S2- atoms. There are a spread of Ho–Te bond distances ranging from 3.23–3.33 Å. There are a spread of Ho–S bond distances ranging from 2.70–2.81 Å. In the second Ho3+ site, Ho3+ is bonded to three Te+1.43- and four S2- atoms to form distorted HoTe3S4 pentagonal bipyramids that share corners with two HoTe2S4 octahedra, a cornercorner with one HoTe3S4 pentagonal bipyramid, corners with four SHo4Te2 trigonal pyramids, edges with two HoTe2S4 octahedra, edges with two HoTe3S4 pentagonal bipyramids, and a faceface with one HoTe3S4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 10–28°. There are a spread of Ho–Te bond distances ranging from 3.09–3.29 Å. There are a spread of Ho–S bond distances ranging from 2.68–2.76 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to four Te+1.43- and four S2- atoms. There are a spread of Ho–Te bond distances ranging from 3.26–3.35 Å. There are a spread of Ho–S bond distances ranging from 2.70–2.80 Å. In the fourth Ho3+ site, Ho3+ is bonded to two Te+1.43- and four S2- atoms to form distorted HoTe2S4 octahedra that share a cornercorner with one HoTe2S4 octahedra, corners with two HoTe3S4 pentagonal bipyramids, edges with four HoTe2S4 octahedra, and edges with two HoTe3S4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are one shorter (3.11 Å) and one longer (3.15 Å) Ho–Te bond lengths. There are a spread of Ho–S bond distances ranging from 2.68–2.72 Å. In the fifth Ho3+ site, Ho3+ is bonded to three Te+1.43- and four S2- atoms to form distorted HoTe3S4 pentagonal bipyramids that share corners with two HoTe2S4 octahedra, a cornercorner with one HoTe3S4 pentagonal bipyramid, corners with four SHo4Te2 trigonal pyramids, edges with three HoTe2S4 octahedra, an edgeedge with one HoTe3S4 pentagonal bipyramid, and a faceface with one HoTe3S4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–24°. There are a spread of Ho–Te bond distances ranging from 3.10–3.29 Å. There are one shorter (2.68 Å) and three longer (2.75 Å) Ho–S bond lengths. In the sixth Ho3+ site, Ho3+ is bonded to two Te+1.43- and four S2- atoms to form distorted HoTe2S4 octahedra that share a cornercorner with one HoTe2S4 octahedra, corners with two HoTe3S4 pentagonal bipyramids, edges with four HoTe2S4 octahedra, and edges with three HoTe3S4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. Both Ho–Te bond lengths are 3.13 Å. There are a spread of Ho–S bond distances ranging from 2.68–2.70 Å. In the seventh Ho3+ site, Ho3+ is bonded to two Te+1.43- and four S2- atoms to form distorted HoTe2S4 octahedra that share a cornercorner with one HoTe2S4 octahedra, corners with two HoTe3S4 pentagonal bipyramids, edges with four HoTe2S4 octahedra, and edges with three HoTe3S4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are one shorter (3.10 Å) and one longer (3.13 Å) Ho–Te bond lengths. There are three shorter (2.69 Å) and one longer (2.71 Å) Ho–S bond lengths. In the eighth Ho3+ site, Ho3+ is bonded to three Te+1.43- and four S2- atoms to form distorted HoTe3S4 pentagonal bipyramids that share corners with two HoTe2S4 octahedra, a cornercorner with one HoTe3S4 pentagonal bipyramid, corners with seven SHo4Te2 trigonal pyramids, edges with three HoTe2S4 octahedra, an edgeedge with one HoTe3S4 pentagonal bipyramid, and a faceface with one HoTe3S4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–25°. There are a spread of Ho–Te bond distances ranging from 3.10–3.30 Å. There are a spread of Ho–S bond distances ranging from 2.68–2.75 Å. In the ninth Ho3+ site, Ho3+ is bonded to two Te+1.43- and four S2- atoms to form distorted HoTe2S4 octahedra that share a cornercorner with one HoTe2S4 octahedra, corners with two HoTe3S4 pentagonal bipyramids, edges with four HoTe2S4 octahedra, and edges with two HoTe3S4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are one shorter (3.11 Å) and one longer (3.16 Å) Ho–Te bond lengths. There are a spread of Ho–S bond distances ranging from 2.68–2.71 Å. In the tenth Ho3+ site, Ho3+ is bonded to three Te+1.43- and four S2- atoms to form distorted HoTe3S4 pentagonal bipyramids that share corners with two HoTe2S4 octahedra, a cornercorner with one HoTe3S4 pentagonal bipyramid, corners with seven SHo4Te2 trigonal pyramids, edges with two HoTe2S4 octahedra, edges with two HoTe3S4 pentagonal bipyramids, and a faceface with one HoTe3S4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–28°. There are a spread of Ho–Te bond distances ranging from 3.11–3.30 Å. There are a spread of Ho–S bond distances ranging from 2.67–2.75 Å. There are seven inequivalent Te+1.43- sites. In the first Te+1.43- site, Te+1.43- is bonded in a 10-coordinate geometry to four Ho3+, two Te+1.43-, and four S2- atoms. There are one shorter (2.84 Å) and one longer (3.65 Å) Te–Te bond lengths. There are a spread of Te–S bond distances ranging from 3.74–3.82 Å. In the second Te+1.43- site, Te+1.43- is bonded in a 4-coordinate geometry to four Ho3+, one Te+1.43-, and four S2- atoms. The Te–Te bond length is 2.81 Å. There are a spread of Te–S bond distances ranging from 3.75–3.84 Å. In the third Te+1.43- site, Te+1.43- is bonded in a 4-coordinate geometry to four Ho3+ and one Te+1.43- atom. In the fourth Te+1.43- site, Te+1.43- is bonded in a square co-planar geometry to four Ho3+ and one Te+1.43- atom. The Te–Te bond length is 3.89 Å. In the fifth Te+1.43- site, Te+1.43- is bonded in a rectangular see-saw-like geometry to four Ho3+ and one Te+1.43- atom. In the sixth Te+1.43- site, Te+1.43- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the seventh Te+1.43- site, Te+1.43- is bonded in a 10-coordinate geometry to four Ho3+, two Te+1.43-, and four S2- atoms. There are a spread of Te–S bond distances ranging from 3.73–3.86 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ho3+ and two Te+1.43- atoms to form distorted SHo4Te2 trigonal pyramids that share corners with four HoTe3S4 pentagonal bipyramids, corners with three SHo4Te trigonal pyramids, and edges with seven SHo4Te2 trigonal pyramids. In the second S2- site, S2- is bonded to four Ho3+ and two Te+1.43- atoms to form distorted SHo4Te2 trigonal pyramids that share corners with four HoTe3S4 pentagonal bipyramids, corners with four SHo4Te trigonal pyramids, and edges with six SHo4Te2 trigonal pyramids. In the third S2- site, S2- is bonded to four Ho3+ and one Te+1.43- atom to form distorted SHo4Te trigonal pyramids that share corners with two HoTe3S4 pentagonal bipyramids, corners with four SHo4Te2 trigonal pyramids, and edges with five SHo4Te2 trigonal pyramids. In the fourth S2- site, S2- is bonded to four Ho3+ and one Te+1.43- atom to form distorted SHo4Te trigonal pyramids that share corners with two HoTe3S4 pentagonal bipyramids, corners with five SHo4Te2 trigonal pyramids, and edges with five SHo4Te2 trigonal pyramids. In the fifth S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 trigonal pyramids that share corners with three SHo4Te2 trigonal pyramids and edges with four SHo4Te trigonal pyramids. In the sixth S2- site, S2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ and one Te+1.43- atom. In the eighth S2- site, S2- is bonded to four Ho3+ and one Te+1.43- atom to form distorted SHo4Te trigonal pyramids that share corners with two HoTe3S4 pentagonal bipyramids, corners with four SHo4Te2 trigonal pyramids, and edges with four SHo4Te trigonal pyramids. In the ninth S2- site, S2- is bonded to four Ho3+ and two Te+1.43- atoms to form distorted SHo4Te2 trigonal pyramids that share corners with four HoTe3S4 pentagonal bipyramids, corners with four SHo4Te2 trigonal pyramids, and edges with six SHo4Te2 trigonal pyramids. In the tenth S2- site, S2- is bonded to four Ho3+ and two Te+1.43- atoms to form distorted SHo4Te2 trigonal pyramids that share corners with four HoTe3S4 pentagonal bipyramids, corners with three SHo4Te2 trigonal pyramids, and edges with six SHo4Te2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho20Cu6(Pb3S14)3 by Materials Project

Ho20Cu6(Pb3S14)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, corners with two PbS7 pentagonal bipyramids, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–41°. There are a spread of Ho–S bond distances ranging from 2.70–2.80 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, a cornercorner with one PbS7 pentagonal bipyramid, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–39°. There are a spread of Ho–S bond distances ranging from 2.71–2.75 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ho–S bond distances ranging from 2.70–2.77 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–38°. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the fifth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–40°. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the sixth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–41°. There are a spread of Ho–S bond distances ranging from 2.70–2.78 Å. In the seventh Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with two HoS6 octahedra, an edgeedge with one HoS7 pentagonal bipyramid, edges with two PbS7 pentagonal bipyramids, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Ho–S bond distances ranging from 2.67–2.75 Å. In the eighth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with two HoS6 octahedra, an edgeedge with one HoS7 pentagonal bipyramid, an edgeedge with one PbS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Ho–S bond distances ranging from 2.69–2.82 Å. In the ninth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, a cornercorner with one PbS7 pentagonal bipyramid, edges with two HoS6 octahedra, edges with two PbS7 pentagonal bipyramids, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Ho–S bond distances ranging from 2.66–2.78 Å. In the tenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, edges with two HoS6 octahedra, an edgeedge with one HoS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Ho–S bond distances ranging from 2.64–2.81 Å. In the eleventh Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with two HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Ho–S bond distances ranging from 2.64–2.80 Å. In the twelfth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with two HoS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Ho–S bond distances ranging from 2.70–2.77 Å. In the thirteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, corners with three PbS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with five HoS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–48°. There are a spread of Ho–S bond distances ranging from 2.68–2.77 Å. In the fourteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, corners with two equivalent HoS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, and edges with five HoS6 octahedra. The corner-sharing octahedra tilt angles range from 4–63°. There are a spread of Ho–S bond distances ranging from 2.69–2.83 Å. In the fifteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, corners with two equivalent PbS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with five HoS6 octahedra, and an edgeedge with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Ho–S bond distances ranging from 2.66–2.80 Å. In the sixteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, and edges with five HoS6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of Ho–S bond distances ranging from 2.63–2.85 Å. In the seventeenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, and edges with five HoS6 octahedra. The corner-sharing octahedra tilt angles range from 7–56°. There are a spread of Ho–S bond distances ranging from 2.62–2.85 Å. In the eighteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, edges with five HoS6 octahedra, and an edgeedge with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–57°. There are a spread of Ho–S bond distances ranging from 2.69–2.81 Å. In the nineteenth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.63–3.23 Å. In the twentieth Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with eight HoS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with four HoS6 octahedra, and a faceface with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 23–70°. There are a spread of Ho–S bond distances ranging from 2.62–3.19 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.33–2.37 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cu–S bond distances ranging from 2.29–2.37 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.33–2.38 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.32 Å) and three longer (2.36 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.33–2.36 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.33 Å) and three longer (2.36 Å) Cu–S bond lengths. There are nine inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.45 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.44 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.88–3.40 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.49 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.45 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.37 Å. In the seventh Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share corners with eight HoS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with four HoS6 octahedra, a faceface with one HoS7 pentagonal bipyramid, and a faceface with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–74°. There are a spread of Pb–S bond distances ranging from 2.84–3.24 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.24 Å. In the ninth Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share corners with eight HoS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with four HoS6 octahedra, and a faceface with one PbS7 pentagonal bipy

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4Si3Ge by Materials Project

Ho4GeSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to one Ge and six Si atoms. The Ho–Ge bond length is 2.96 Å. There are four shorter (2.94 Å) and two longer (3.12 Å) Ho–Si bond lengths. In the second Ho site, Ho is bonded in a 5-coordinate geometry to two equivalent Ge and five Si atoms. Both Ho–Ge bond lengths are 3.15 Å. There are four shorter (2.94 Å) and one longer (2.96 Å) Ho–Si bond lengths. In the third Ho site, Ho is bonded in a 5-coordinate geometry to four equivalent Ge and three Si atoms. All Ho–Ge bond lengths are 2.94 Å. There are one shorter (2.96 Å) and two longer (3.15 Å) Ho–Si bond lengths. In the fourth Ho site, Ho is bonded in a 5-coordinate geometry to seven Si atoms. There are five shorter (2.94 Å) and two longer (3.13 Å) Ho–Si bond lengths. Ge is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. Both Ge–Si bond lengths are 2.56 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. Both Si–Si bond lengths are 2.53 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4US7 by Materials Project

UHo4S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. U is bonded to six S atoms to form US6 octahedra that share corners with three HoS6 octahedra, corners with six HoS7 pentagonal bipyramids, edges with two equivalent US6 octahedra, edges with three equivalent HoS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–56°. There are a spread of U–S bond distances ranging from 2.70–2.82 Å. There are four inequivalent Ho sites. In the first Ho site, Ho is bonded to seven S atoms to form distorted HoS7 pentagonal bipyramids that share corners with four equivalent US6 octahedra, corners with four HoS6 octahedra, an edgeedge with one US6 octahedra, edges with three equivalent HoS6 octahedra, edges with two equivalent HoS7 pentagonal bipyramids, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–65°. There are a spread of Ho–S bond distances ranging from 2.73–2.95 Å. In the second Ho site, Ho is bonded to seven S atoms to form distorted HoS7 pentagonal bipyramids that share corners with two equivalent US6 octahedra, corners with six HoS6 octahedra, edges with four HoS6 octahedra, edges with two equivalent HoS7 pentagonal bipyramids, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Ho–S bond distances ranging from 2.72–2.96 Å. In the third Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share a cornercorner with one US6 octahedra, a cornercorner with one HoS6 octahedra, corners with four HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, and edges with six HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Ho–S bond distances ranging from 2.66–2.73 Å. In the fourth Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share a cornercorner with one HoS6 octahedra, corners with two equivalent US6 octahedra, corners with six HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, edges with three equivalent US6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–57°. There are a spread of Ho–S bond distances ranging from 2.68–2.79 Å. There are seven inequivalent S sites. In the first S site, S is bonded to one U and four Ho atoms to form SHo4U trigonal bipyramids that share corners with five SHo3U tetrahedra, corners with four SHo5 trigonal bipyramids, an edgeedge with one SHo4 tetrahedra, and edges with five SHo4U trigonal bipyramids. In the second S site, S is bonded to two equivalent U and three Ho atoms to form SHo3U2 trigonal bipyramids that share corners with five SHo3U tetrahedra, corners with four SHo5 trigonal bipyramids, an edgeedge with one SHo3U tetrahedra, and edges with five SHo4U trigonal bipyramids. In the third S site, S is bonded to five Ho atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent SHo3U tetrahedra, corners with six SHo4U trigonal bipyramids, edges with three SHo3U tetrahedra, and edges with six SHo3U2 trigonal bipyramids. In the fourth S site, S is bonded to five Ho atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent SHo4 tetrahedra, corners with six SHo4U trigonal bipyramids, edges with three SHo3U tetrahedra, and edges with six SHo4U trigonal bipyramids. In the fifth S site, S is bonded to one U and three Ho atoms to form distorted SHo3U tetrahedra that share corners with three SHo3U tetrahedra, corners with nine SHo4U trigonal bipyramids, and edges with four SHo3U2 trigonal bipyramids. In the sixth S site, S is bonded to four Ho atoms to form distorted SHo4 tetrahedra that share corners with three SHo3U tetrahedra, corners with nine SHo4U trigonal bipyramids, and edges with four SHo4U trigonal bipyramids. In the seventh S site, S is bonded in a rectangular see-saw-like geometry to two equivalent U and two equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4MgRh by Materials Project

MgHo4Rh crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ho atoms to form a mixture of corner and face-sharing MgHo9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. There are a spread of Mg–Ho bond distances ranging from 3.30–3.54 Å. There are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Ho, and two equivalent Rh atoms. All Ho–Ho bond lengths are 3.63 Å. Both Ho–Rh bond lengths are 2.81 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mg, ten Ho, and two equivalent Rh atoms. There are two shorter (3.52 Å) and four longer (3.58 Å) Ho–Ho bond lengths. Both Ho–Rh bond lengths are 3.51 Å. In the third Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Ho, and three equivalent Rh atoms. All Ho–Rh bond lengths are 2.81 Å. Rh is bonded in a 6-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4SiGe3 by Materials Project

Ho4Ge3Si crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to six Ge and one Si atom. There are four shorter (2.96 Å) and two longer (3.21 Å) Ho–Ge bond lengths. The Ho–Si bond length is 2.95 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to five Ge and two equivalent Si atoms. There are one shorter (2.95 Å) and four longer (2.96 Å) Ho–Ge bond lengths. Both Ho–Si bond lengths are 3.17 Å. In the third Ho site, Ho is bonded in a 5-coordinate geometry to three Ge and four equivalent Si atoms. There are one shorter (2.95 Å) and two longer (3.17 Å) Ho–Ge bond lengths. All Ho–Si bond lengths are 2.96 Å. In the fourth Ho site, Ho is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.95–3.20 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to seven Ho and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.67 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to seven Ho and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. Both Ge–Si bond lengths are 2.63 Å. Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6(Ga3Co)7 by Materials Project

Ho6(CoGa3)7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six Co and twelve Ga atoms. There are four shorter (3.23 Å) and two longer (3.36 Å) Ho–Co bond lengths. There are a spread of Ho–Ga bond distances ranging from 3.08–3.27 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to one Co and eleven Ga atoms. The Ho–Co bond length is 3.00 Å. There are a spread of Ho–Ga bond distances ranging from 2.90–3.21 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Ho and eight equivalent Ga atoms to form face-sharing CoHo4Ga8 cuboctahedra. All Co–Ga bond lengths are 2.81 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to two equivalent Ho and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.39–2.47 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to two equivalent Ho and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.41–2.55 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to three Ho, two equivalent Co, and three Ga atoms. There are two shorter (2.81 Å) and one longer (2.97 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Ho, four equivalent Co, and four equivalent Ga atoms to form face-sharing GaHo4Ga4Co4 cuboctahedra. All Ga–Ga bond lengths are 2.73 Å. In the third Ga site, Ga is bonded in a distorted pentagonal planar geometry to two equivalent Ho and three Co atoms. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to three Ho, two equivalent Co, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.95 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, four equivalent Co, and four Ga atoms. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Ho, two Co, and four Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Ho, two equivalent Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5CoSb2 by Materials Project

Ho5CoSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing HoCoSb4 trigonal bipyramids. The Ho–Co bond length is 2.69 Å. All Ho–Sb bond lengths are 3.14 Å. In the second Ho site, Ho is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing HoCoSb4 trigonal bipyramids. The Ho–Co bond length is 2.99 Å. All Ho–Sb bond lengths are 3.10 Å. In the third Ho site, Ho is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner and edge-sharing HoCoSb4 trigonal bipyramids. The Ho–Co bond length is 2.69 Å. There are two shorter (3.17 Å) and two longer (3.22 Å) Ho–Sb bond lengths. In the fourth Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Co and three equivalent Sb atoms. There are one shorter (2.74 Å) and one longer (2.84 Å) Ho–Co bond lengths. There are a spread of Ho–Sb bond distances ranging from 3.30–3.52 Å. Co is bonded to seven Ho atoms to form distorted edge-sharing CoHo7 pentagonal bipyramids. Sb is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho7In(CoGe3)4 by Materials Project

Ho7In(CoGe3)4 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 11-coordinate geometry to two equivalent Co, two equivalent In, and seven Ge atoms. Both Ho–Co bond lengths are 3.03 Å. Both Ho–In bond lengths are 3.32 Å. There are a spread of Ho–Ge bond distances ranging from 2.94–3.08 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to four equivalent Co and twelve Ge atoms. All Ho–Co bond lengths are 3.14 Å. There are eight shorter (2.98 Å) and four longer (3.18 Å) Ho–Ge bond lengths. In the third Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Ho–Co bond lengths are 3.34 Å. There are a spread of Ho–Ge bond distances ranging from 3.04–3.27 Å. Co is bonded in a 5-coordinate geometry to five Ho and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.33–2.45 Å. In is bonded to eight equivalent Ho and four equivalent Ge atoms to form face-sharing InHo8Ge4 cuboctahedra. All In–Ge bond lengths are 2.99 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, one Co, one In, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four Ho, two equivalent Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.94 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to five Ho, two equivalent Co, and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5NiSb2 by Materials Project

Ho5NiSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to two equivalent Ni and three equivalent Sb atoms. There are one shorter (2.76 Å) and one longer (2.93 Å) Ho–Ni bond lengths. There are a spread of Ho–Sb bond distances ranging from 3.28–3.49 Å. In the second Ho site, Ho is bonded to one Ni and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing HoNiSb4 trigonal bipyramids. The Ho–Ni bond length is 2.75 Å. There are two shorter (3.17 Å) and two longer (3.20 Å) Ho–Sb bond lengths. In the third Ho site, Ho is bonded to one Ni and four equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing HoNiSb4 trigonal bipyramids. The Ho–Ni bond length is 2.76 Å. There are two shorter (3.14 Å) and two longer (3.15 Å) Ho–Sb bond lengths. In the fourth Ho site, Ho is bonded to one Ni and four equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing HoNiSb4 square pyramids. The Ho–Ni bond length is 2.94 Å. All Ho–Sb bond lengths are 3.10 Å. Ni is bonded to seven Ho atoms to form distorted edge-sharing NiHo7 pentagonal bipyramids. Sb is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y13Ho19O48 by Materials Project

Ho19Y13O48 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with three HoO6 octahedra, corners with three YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with three HoO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.35 Å. In the third Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with three HoO6 octahedra, corners with three YO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the fourth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the fifth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the sixth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the seventh Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the eighth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with three HoO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.35 Å. In the ninth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with three HoO6 octahedra, corners with three YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the tenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the eleventh Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.35 Å. In the twelfth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the thirteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the fourteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the fifteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the sixteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.35 Å. In the seventeenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with three HoO6 octahedra, corners with three YO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the eighteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the nineteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. There are thirteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Y–O bond lengths are 2.30 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with three HoO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Y–O bond lengths are 2.30 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with three HoO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the tenth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the eleventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the twelfth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the thirteenth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ho3+ and two Y3+ atoms to form distorted OY2Ho2 trigonal pyramids that share corners with twelve OY3Ho trigonal pyramids and edges with four OYHo3 trigonal pyramids. In the second O2- site, O2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5NiBi2 by Materials Project

Ho5NiBi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to one Ni and four equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing HoNiBi4 trigonal bipyramids. The Ho–Ni bond length is 2.75 Å. There are two shorter (3.15 Å) and two longer (3.16 Å) Ho–Bi bond lengths. In the second Ho site, Ho is bonded in a 5-coordinate geometry to one Ni and four equivalent Bi atoms. The Ho–Ni bond length is 2.75 Å. There are two shorter (3.23 Å) and two longer (3.28 Å) Ho–Bi bond lengths. In the third Ho site, Ho is bonded to one Ni and four equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing HoNiBi4 square pyramids. The Ho–Ni bond length is 2.99 Å. There are two shorter (3.12 Å) and two longer (3.14 Å) Ho–Bi bond lengths. In the fourth Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Bi atoms. There are one shorter (2.77 Å) and one longer (2.83 Å) Ho–Ni bond lengths. There are one shorter (3.26 Å) and one longer (3.28 Å) Ho–Bi bond lengths. Ni is bonded to seven Ho atoms to form distorted edge-sharing NiHo7 pentagonal bipyramids. Bi is bonded in a 8-coordinate geometry to eight Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Er9(MnBi2)2 by Materials Project

Er9Ho3(MnBi2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Er–Mn bond lengths are 2.87 Å. There are one shorter (3.23 Å) and one longer (3.24 Å) Er–Bi bond lengths. In the second Er site, Er is bonded to two equivalent Mn and two Bi atoms to form distorted corner-sharing ErMn2Bi2 tetrahedra. Both Er–Mn bond lengths are 2.87 Å. Both Er–Bi bond lengths are 3.23 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Er–Mn bond lengths are 2.87 Å. There are one shorter (3.23 Å) and one longer (3.24 Å) Er–Bi bond lengths. In the fourth Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.22 Å. All Er–Bi bond lengths are 3.32 Å. In the fifth Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.22 Å. All Er–Bi bond lengths are 3.32 Å. In the sixth Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. There are two shorter (3.31 Å) and two longer (3.32 Å) Er–Bi bond lengths. In the seventh Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.22 Å. There are two shorter (3.31 Å) and two longer (3.32 Å) Er–Bi bond lengths. In the eighth Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. There are two shorter (3.31 Å) and two longer (3.32 Å) Er–Bi bond lengths. In the ninth Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. There are two shorter (3.31 Å) and two longer (3.32 Å) Er–Bi bond lengths. There are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Ho–Mn bond lengths are 2.87 Å. Both Ho–Bi bond lengths are 3.24 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Ho–Mn bond lengths are 2.87 Å. Both Ho–Bi bond lengths are 3.24 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Ho–Mn bond lengths are 2.87 Å. Both Ho–Bi bond lengths are 3.24 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to seven Er and two equivalent Ho atoms. In the second Mn site, Mn is bonded in a 9-coordinate geometry to five Er and four Ho atoms. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to seven Er and two Ho atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to eight Er and one Ho atom. In the third Bi site, Bi is bonded in a 9-coordinate geometry to seven Er and two Ho atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to eight Er and one Ho atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5CoBi2 by Materials Project

Ho5CoBi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to one Co and four equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing HoCoBi4 trigonal bipyramids. The Ho–Co bond length is 2.69 Å. All Ho–Bi bond lengths are 3.20 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to one Co and four equivalent Bi atoms. The Ho–Co bond length is 2.66 Å. There are two shorter (3.24 Å) and two longer (3.28 Å) Ho–Bi bond lengths. In the third Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Co and three equivalent Bi atoms. There are one shorter (2.80 Å) and one longer (2.85 Å) Ho–Co bond lengths. There are a spread of Ho–Bi bond distances ranging from 3.36–3.53 Å. In the fourth Ho site, Ho is bonded to one Co and four equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing HoCoBi4 trigonal bipyramids. The Ho–Co bond length is 2.98 Å. There are two shorter (3.15 Å) and two longer (3.19 Å) Ho–Bi bond lengths. Co is bonded to seven Ho atoms to form distorted edge-sharing CoHo7 pentagonal bipyramids. Bi is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Bi2Pd by Materials Project

Ho5PdBi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to one Pd and four equivalent Bi atoms. The Ho–Pd bond length is 2.86 Å. There are two shorter (3.21 Å) and two longer (3.22 Å) Ho–Bi bond lengths. In the second Ho site, Ho is bonded to one Pd and four equivalent Bi atoms to form distorted edge-sharing HoBi4Pd square pyramids. The Ho–Pd bond length is 2.97 Å. There are two shorter (3.17 Å) and two longer (3.19 Å) Ho–Bi bond lengths. In the third Ho site, Ho is bonded in a 5-coordinate geometry to one Pd and four equivalent Bi atoms. The Ho–Pd bond length is 2.86 Å. There are two shorter (3.25 Å) and two longer (3.28 Å) Ho–Bi bond lengths. In the fourth Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Pd and three equivalent Bi atoms. There are one shorter (2.91 Å) and one longer (2.97 Å) Ho–Pd bond lengths. There are a spread of Ho–Bi bond distances ranging from 3.33–3.59 Å. Pd is bonded in a 7-coordinate geometry to seven Ho atoms. Bi is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6MnTe2 by Materials Project

Ho6MnTe2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four equivalent Te atoms. The Ho–Mn bond length is 3.25 Å. All Ho–Te bond lengths are 3.26 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four equivalent Te atoms. The Ho–Mn bond length is 3.26 Å. All Ho–Te bond lengths are 3.26 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mn and two equivalent Te atoms. Both Ho–Mn bond lengths are 2.83 Å. Both Ho–Te bond lengths are 3.22 Å. In the fourth Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mn and two equivalent Te atoms. Both Ho–Mn bond lengths are 2.83 Å. Both Ho–Te bond lengths are 3.22 Å. Mn is bonded in a 9-coordinate geometry to nine Ho atoms. Te is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Sb2Pd by Materials Project

Ho5PdSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to one Pd and four equivalent Sb atoms. The Ho–Pd bond length is 2.87 Å. There are two shorter (3.15 Å) and two longer (3.16 Å) Ho–Sb bond lengths. In the second Ho site, Ho is bonded to one Pd and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing HoSb4Pd square pyramids. The Ho–Pd bond length is 2.99 Å. There are two shorter (3.12 Å) and two longer (3.13 Å) Ho–Sb bond lengths. In the third Ho site, Ho is bonded to one Pd and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing HoSb4Pd trigonal bipyramids. The Ho–Pd bond length is 2.86 Å. There are two shorter (3.19 Å) and two longer (3.21 Å) Ho–Sb bond lengths. In the fourth Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Pd and three equivalent Sb atoms. There are one shorter (2.84 Å) and one longer (2.96 Å) Ho–Pd bond lengths. There are a spread of Ho–Sb bond distances ranging from 3.30–3.56 Å. Pd is bonded in a 7-coordinate geometry to seven Ho atoms. Sb is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗