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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↗
DOE OSTI2020

Materials Data on PmHo3 by Materials Project

Ho3Pm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to eight Ho and four equivalent Pm atoms to form HoPm4Ho8 cuboctahedra that share corners with four equivalent PmHo12 cuboctahedra, corners with fourteen HoPm4Ho8 cuboctahedra, edges with six equivalent PmHo12 cuboctahedra, edges with twelve HoPm4Ho8 cuboctahedra, faces with four equivalent PmHo12 cuboctahedra, and faces with sixteen HoPm4Ho8 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.53–3.66 Å. There are two shorter (3.54 Å) and two longer (3.63 Å) Ho–Pm bond lengths. In the second Ho site, Ho is bonded to eight Ho and four equivalent Pm atoms to form HoPm4Ho8 cuboctahedra that share corners with four equivalent PmHo12 cuboctahedra, corners with fourteen HoPm4Ho8 cuboctahedra, edges with six equivalent PmHo12 cuboctahedra, edges with twelve HoPm4Ho8 cuboctahedra, faces with four equivalent PmHo12 cuboctahedra, and faces with sixteen HoPm4Ho8 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.53–3.66 Å. There are two shorter (3.54 Å) and two longer (3.63 Å) Ho–Pm bond lengths. In the third Ho site, Ho is bonded to eight Ho and four equivalent Pm atoms to form HoPm4Ho8 cuboctahedra that share corners with four equivalent PmHo12 cuboctahedra, corners with fourteen HoPm4Ho8 cuboctahedra, edges with six equivalent PmHo12 cuboctahedra, edges with twelve HoPm4Ho8 cuboctahedra, faces with four equivalent PmHo12 cuboctahedra, and faces with sixteen HoPm4Ho8 cuboctahedra. There are two shorter (3.54 Å) and two longer (3.63 Å) Ho–Pm bond lengths. Pm is bonded to twelve Ho atoms to form PmHo12 cuboctahedra that share corners with six equivalent PmHo12 cuboctahedra, corners with twelve HoPm4Ho8 cuboctahedra, edges with eighteen HoPm4Ho8 cuboctahedra, faces with eight equivalent PmHo12 cuboctahedra, and faces with twelve HoPm4Ho8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho11Ge10 by Materials Project

Ho11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to seven Ge atoms to form a mixture of distorted corner, edge, and face-sharing HoGe7 pentagonal bipyramids. There are a spread of Ho–Ge bond distances ranging from 2.88–3.34 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.78–3.44 Å. In the third Ho site, Ho is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.21 Å) and four longer (3.26 Å) Ho–Ge bond lengths. In the fourth Ho site, Ho is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.91–3.09 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to eight Ho atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Ho atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Ho and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Ho atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to eight Ho and one Ge atom. The Ge–Ge bond length is 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6N8O33 by Materials Project

Ho6N4O21(NO3)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four nitric acid molecules and one Ho6N4O21 ribbon oriented in the (1, 0, 0) direction. In the Ho6N4O21 ribbon, there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Ho–O bond distances ranging from 1.90–2.37 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ho–O bond distances ranging from 1.88–2.34 Å. In the third Ho site, Ho is bonded in a distorted single-bond geometry to three O atoms. There are a spread of Ho–O bond distances ranging from 1.63–2.64 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.18–1.43 Å. In the second N site, N is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.28–1.80 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ho and one N atom. In the second O site, O is bonded in a distorted linear geometry to two equivalent Ho atoms. In the third O site, O is bonded in a water-like geometry to one Ho and one N atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ho atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ho and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Ho atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Ho atoms. In the ninth O site, O is bonded in a single-bond geometry to one N atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ho atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4RuBr5 by Materials Project

Ho4RuBr5 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to three equivalent Ru and three Br atoms to form a mixture of corner and edge-sharing HoRu3Br3 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are two shorter (2.81 Å) and one longer (2.83 Å) Ho–Ru bond lengths. There are one shorter (3.06 Å) and two longer (3.19 Å) Ho–Br bond lengths. In the second Ho site, Ho is bonded to one Ru and five Br atoms to form distorted HoRuBr5 octahedra that share corners with three HoRu3Br3 octahedra and edges with eight HoRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. The Ho–Ru bond length is 2.68 Å. There are a spread of Ho–Br bond distances ranging from 2.90–3.22 Å. In the third Ho site, Ho is bonded to one Ru and five Br atoms to form distorted HoRuBr5 octahedra that share a cornercorner with one HoRu3Br3 octahedra and edges with eight HoRuBr5 octahedra. The corner-sharing octahedral tilt angles are 14°. The Ho–Ru bond length is 2.70 Å. There are a spread of Ho–Br bond distances ranging from 2.92–3.19 Å. Ru is bonded to six Ho atoms to form distorted edge-sharing RuHo6 octahedra. There are four inequivalent Br sites. In the first Br site, Br is bonded in a distorted see-saw-like geometry to four Ho atoms. In the second Br site, Br is bonded in a distorted see-saw-like geometry to four Ho atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Ho atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to three Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho11Sn10 by Materials Project

Ho11Sn10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to seven Sn atoms to form a mixture of distorted edge, face, and corner-sharing HoSn7 pentagonal bipyramids. There are a spread of Ho–Sn bond distances ranging from 3.06–3.45 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ho–Sn bond distances ranging from 2.93–3.57 Å. In the third Ho site, Ho is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.40–3.80 Å. In the fourth Ho site, Ho is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.06–3.27 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Ho atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Ho atoms. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Ho and four Sn atoms. There are two shorter (3.00 Å) and two longer (3.25 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Ho atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to eight Ho and two Sn atoms. The Sn–Sn bond length is 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho8Ga3Co by Materials Project

Ho8CoGa3 crystallizes in the hexagonal P6_3mc 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 Ga atoms to form distorted HoGa4Co trigonal pyramids that share corners with two equivalent HoGa6 octahedra, corners with three equivalent HoGa3Co tetrahedra, corners with six equivalent HoGa4Co trigonal pyramids, an edgeedge with one HoGa3Co tetrahedra, edges with four equivalent HoGa4Co trigonal pyramids, and faces with two equivalent HoGa6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. The Ho–Co bond length is 2.81 Å. There are a spread of Ho–Ga bond distances ranging from 2.93–3.74 Å. In the second Ho site, Ho is bonded to one Co and three equivalent Ga atoms to form distorted HoGa3Co tetrahedra that share corners with six equivalent HoGa6 octahedra, corners with nine equivalent HoGa4Co trigonal pyramids, and edges with three equivalent HoGa4Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 16–47°. The Ho–Co bond length is 2.64 Å. All Ho–Ga bond lengths are 3.07 Å. In the third Ho site, Ho is bonded in a 3-coordinate geometry to one Co and four equivalent Ga atoms. The Ho–Co bond length is 2.77 Å. There are two shorter (3.15 Å) and two longer (3.69 Å) Ho–Ga bond lengths. In the fourth Ho site, Ho is bonded to six equivalent Ga atoms to form distorted HoGa6 octahedra that share corners with six equivalent HoGa3Co tetrahedra, corners with six equivalent HoGa4Co trigonal pyramids, faces with two equivalent HoGa6 octahedra, and faces with six equivalent HoGa4Co trigonal pyramids. There are three shorter (3.25 Å) and three longer (3.36 Å) Ho–Ga bond lengths. Co is bonded in a 7-coordinate geometry to seven Ho atoms. Ga is bonded in a 11-coordinate geometry to eleven Ho atoms.

36 MATERIALS SCIENCE↗