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DOE OSTI2020

Materials Data on La12Ga23WO56 by Materials Project

La12WGa23O56 is Esseneite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.89 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.92 Å. In the third La site, La is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.94 Å. In the fourth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.93 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.95 Å. In the sixth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.92 Å. In the seventh La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.92 Å. In the eighth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.90 Å. In the ninth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.40–2.93 Å. In the tenth La site, La is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.96 Å. In the eleventh La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.94 Å. In the twelfth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.89 Å. W is bonded to six O atoms to form WO6 octahedra that share corners with six GaO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) W–O bond length. There are twenty-three inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the third Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the fourth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the fifth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the sixth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the seventh Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the eighth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.87 Å) Ga–O bond length. In the ninth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.93 Å. In the tenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. In the eleventh Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.93 Å. In the twelfth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the thirteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There is two shorter (1.85 Å) and two longer (1.91 Å) Ga–O bond length. In the fourteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. In the fifteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.93 Å. In the sixteenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the seventeenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.90 Å. In the eighteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the nineteenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Ga–O bond distances ranging from 1.83–1.94 Å. In the twentieth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Ga–O bond distances ranging from 1.83–1.93 Å. In the twenty-first Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.02–2.05 Å. In the twenty-second Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There are one shorter (2.02 Å) and five longer (2.03 Å) Ga–O bond lengths. In the twenty-third Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.02–2.05 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the second O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the twenty-fifth O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the twenty-sixth O site, O is bonded to three La and one Ga atom to form corner-sharing OLa3Ga tetrahedra. In the twenty-seventh O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the twenty-eighth O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the twenty-ninth O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the thirtieth O site, O is bonded to three La and one Ga atom to form corner-sharing OLa3Ga tetrahedra. In the thirty-first O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the thirty-second O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the thirty-third O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the thirty-fourth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-eighth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-ninth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the fortieth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the forty-first O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the forty-second O site, O is bonded in a 4-coordinate geometry to two La and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U4Ga20Ni11 by Materials Project

U4Ni11Ga20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to four Ni and eleven Ga atoms. There are a spread of U–Ni bond distances ranging from 2.91–3.17 Å. There are a spread of U–Ga bond distances ranging from 2.94–3.45 Å. In the second U site, U is bonded in a 9-coordinate geometry to four Ni and ten Ga atoms. There are a spread of U–Ni bond distances ranging from 3.02–3.20 Å. There are a spread of U–Ga bond distances ranging from 2.94–3.16 Å. In the third U site, U is bonded in a 9-coordinate geometry to four Ni and ten Ga atoms. There are a spread of U–Ni bond distances ranging from 2.99–3.19 Å. There are a spread of U–Ga bond distances ranging from 2.95–3.17 Å. In the fourth U site, U is bonded in a 8-coordinate geometry to four Ni and eleven Ga atoms. There are a spread of U–Ni bond distances ranging from 2.93–3.21 Å. There are a spread of U–Ga bond distances ranging from 2.93–3.43 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent U and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.73 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent U and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.43–2.62 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent U and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.50–2.73 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ni and seven Ga atoms. Both Ni–Ni bond lengths are 2.54 Å. There are a spread of Ni–Ga bond distances ranging from 2.43–2.54 Å. In the fifth Ni site, Ni is bonded to four Ni and eight Ga atoms to form distorted face-sharing NiGa8Ni4 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.55 Å) Ni–Ni bond lengths. There are a spread of Ni–Ga bond distances ranging from 2.45–2.86 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent U and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.51–2.59 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ni and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.44–2.54 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent U and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.50–2.61 Å. In the ninth Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent U and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.59 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent U and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.61 Å. In the eleventh Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent U and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.44–2.61 Å. There are twenty inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to two U, five Ni, and two Ga atoms. There are one shorter (2.76 Å) and one longer (2.86 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three U, three Ni, and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.90 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to one U, four Ni, and five Ga atoms. There are three shorter (2.74 Å) and two longer (2.85 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 3-coordinate geometry to three U, three Ni, and four Ga atoms. There are one shorter (2.77 Å) and two longer (2.97 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 3-coordinate geometry to one U and five Ni atoms. In the sixth Ga site, Ga is bonded in a 3-coordinate geometry to three U, three Ni, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.99 Å. In the seventh Ga site, Ga is bonded in a 12-coordinate geometry to three U, four Ni, and five Ga atoms. There are one shorter (2.92 Å) and one longer (2.95 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to three U, three Ni, and four Ga atoms. The Ga–Ga bond length is 2.73 Å. In the ninth Ga site, Ga is bonded in a 4-coordinate geometry to one U, four Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.84 Å. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to two U, five Ni, and two Ga atoms. There are one shorter (2.79 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent U and four Ni atoms. In the twelfth Ga site, Ga is bonded in a 3-coordinate geometry to one U, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.94 Å. In the thirteenth Ga site, Ga is bonded in a 12-coordinate geometry to three U, four Ni, and five Ga atoms. Both Ga–Ga bond lengths are 3.03 Å. In the fourteenth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent U, four Ni, and one Ga atom. In the fifteenth Ga site, Ga is bonded in a 11-coordinate geometry to one U, four Ni, and six Ga atoms. In the sixteenth Ga site, Ga is bonded in a 12-coordinate geometry to three U, four Ni, and five Ga atoms. In the seventeenth Ga site, Ga is bonded in a 5-coordinate geometry to one U and five Ni atoms. In the eighteenth Ga site, Ga is bonded in a 12-coordinate geometry to three U, four Ni, and five Ga atoms. In the nineteenth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent U, four Ni, and one Ga atom. In the twentieth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent U, four Ni, and one Ga atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2(GaNi)5 by Materials Project

Dy2(NiGa)5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to eight Ni and ten Ga atoms. There are a spread of Dy–Ni bond distances ranging from 3.03–3.11 Å. There are a spread of Dy–Ga bond distances ranging from 3.10–3.32 Å. In the second Dy site, Dy is bonded in a 11-coordinate geometry to seven Ni and eleven Ga atoms. There are a spread of Dy–Ni bond distances ranging from 3.03–3.10 Å. There are a spread of Dy–Ga bond distances ranging from 3.10–3.34 Å. In the third Dy site, Dy is bonded in a 11-coordinate geometry to eight Ni and ten Ga atoms. There are a spread of Dy–Ni bond distances ranging from 3.03–3.11 Å. There are a spread of Dy–Ga bond distances ranging from 3.08–3.29 Å. In the fourth Dy site, Dy is bonded in a 7-coordinate geometry to seven Ni and eleven Ga atoms. There are a spread of Dy–Ni bond distances ranging from 3.04–3.09 Å. There are a spread of Dy–Ga bond distances ranging from 3.11–3.33 Å. In the fifth Dy site, Dy is bonded in a distorted hexagonal planar geometry to eight Ni and ten Ga atoms. There are a spread of Dy–Ni bond distances ranging from 2.77–3.29 Å. There are a spread of Dy–Ga bond distances ranging from 3.21–3.37 Å. In the sixth Dy site, Dy is bonded in a 6-coordinate geometry to ten Ni and eight Ga atoms. There are a spread of Dy–Ni bond distances ranging from 2.79–3.33 Å. There are a spread of Dy–Ga bond distances ranging from 3.14–3.36 Å. There are fifteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Dy and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.51 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Dy and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.52 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Dy, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.46 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.46 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Ga bond distances ranging from 2.40–2.48 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.50 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to three Dy, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.46 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.52 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.50 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Ga bond distances ranging from 2.40–2.45 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to three Dy and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.43–2.50 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.51 Å. In the thirteenth Ni site, Ni is bonded to four Dy, four Ni, and four Ga atoms to form distorted NiDy4Ga4Ni4 cuboctahedra that share corners with three equivalent NiDy4Ga4Ni4 cuboctahedra, corners with three GaDy4Ga4Ni4 cuboctahedra, faces with two equivalent GaDy4Ga4Ni4 cuboctahedra, and faces with three NiDy4Ga4Ni4 cuboctahedra. There are a spread of Ni–Ga bond distances ranging from 2.53–2.64 Å. In the fourteenth Ni site, Ni is bonded to four Dy, four Ni, and four Ga atoms to form distorted NiDy4Ga4Ni4 cuboctahedra that share a cornercorner with one NiDy4Ga4Ni4 cuboctahedra, corners with five GaDy4Ga4Ni4 cuboctahedra, faces with two equivalent NiDy4Ga4Ni4 cuboctahedra, and faces with five GaDy4Ga2Ni6 cuboctahedra. There are a spread of Ni–Ga bond distances ranging from 2.52–2.65 Å. In the fifteenth Ni site, Ni is bonded to four Dy, four Ni, and four Ga atoms to form distorted NiDy4Ga4Ni4 cuboctahedra that share corners with two equivalent GaDy4Ga2Ni6 cuboctahedra, corners with four NiDy4Ga4Ni4 cuboctahedra, and faces with three NiDy4Ga4Ni4 cuboctahedra. There are a spread of Ni–Ga bond distances ranging from 2.52–2.64 Å. There are fifteen inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.87 Å. In the second Ga site, Ga is bonded to four Dy, six Ni, and two equivalent Ga atoms to form distorted GaDy4Ga2Ni6 cuboctahedra that share corners with two equivalent NiDy4Ga4Ni4 cuboctahedra, corners with four GaDy4Ga4Ni4 cuboctahedra, faces with two equivalent NiDy4Ga4Ni4 cuboctahedra, and faces with six GaDy4Ga2Ni6 cuboctahedra. Both Ga–Ga bond lengths are 2.77 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.85 Å. In the fourth Ga site, Ga is bonded to four Dy, four Ni, and four Ga atoms to form distorted GaDy4Ga4Ni4 cuboctahedra that share corners with two equivalent NiDy4Ga4Ni4 cuboctahedra, corners with six GaDy4Ga2Ni6 cuboctahedra, faces with two equivalent NiDy4Ga4Ni4 cuboctahedra, and faces with seven GaDy4Ga2Ni6 cuboctahedra. There are two shorter (2.74 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, four Ni, and four Ga atoms. There are two shorter (2.72 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded to four Dy, four Ni, and four Ga atoms to form distorted GaDy4Ga4Ni4 cuboctahedra that share corners with two equivalent NiDy4Ga4Ni4 cuboctahedra, corners with eight GaDy4Ga2Ni6 cuboctahedra, faces with two equivalent NiDy4Ga4Ni4 cuboctahedra, and faces with seven GaDy4Ga2Ni6 cuboctahedra. There are two shorter (2.73 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded to four Dy, four Ni, and four Ga atoms to form distorted GaDy4Ga4Ni4 cuboctahedra that share corners with two equivalent GaDy4Ga4Ni4 cuboctahedra, corners with four NiDy4Ga4Ni4 cuboctahedra, a faceface with one NiDy4Ga4Ni4 cuboctahedra, and faces with eight GaDy4Ga2Ni6 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.63 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, four Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.62 Å. In the ninth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, four Ni, and four Ga atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Ga–Ga bond lengths. In the tenth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, five Ni, and three Ga atoms. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, four Ni, and four Ga atoms. In the twelfth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, five Ni, and three Ga atoms. In the thirteenth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, five Ni, and three Ga atoms. In the fourteenth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, six Ni, and two equivalent Ga atoms. In the fifteenth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, five Ni, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6Ga19Pt3 by Materials Project

Dy6Pt3Ga19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded to fourteen Ga atoms to form distorted DyGa14 cuboctahedra that share corners with two equivalent GaDy4Ga6Pt2 cuboctahedra, an edgeedge with one GaDy4Ga4Pt4 cuboctahedra, a faceface with one GaDy4Ga6Pt2 cuboctahedra, and faces with two equivalent DyGa14 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.10–3.59 Å. In the second Dy site, Dy is bonded to twelve Ga atoms to form distorted DyGa12 cuboctahedra that share edges with two GaDy4Ga6Pt2 cuboctahedra and faces with two equivalent DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.09–3.26 Å. In the third Dy site, Dy is bonded in a 2-coordinate geometry to two Pt and twelve Ga atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Dy–Pt bond lengths. There are a spread of Dy–Ga bond distances ranging from 3.10–3.37 Å. In the fourth Dy site, Dy is bonded in a 2-coordinate geometry to one Pt and thirteen Ga atoms. The Dy–Pt bond length is 3.03 Å. There are a spread of Dy–Ga bond distances ranging from 3.00–3.49 Å. In the fifth Dy site, Dy is bonded in a 12-coordinate geometry to one Pt and thirteen Ga atoms. The Dy–Pt bond length is 3.03 Å. There are a spread of Dy–Ga bond distances ranging from 3.01–3.50 Å. In the sixth Dy site, Dy is bonded in a 2-coordinate geometry to two Pt and twelve Ga atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Dy–Pt bond lengths. There are a spread of Dy–Ga bond distances ranging from 3.09–3.44 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to two Dy and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.56–2.91 Å. In the second Pt site, Pt is bonded in a 10-coordinate geometry to two Dy and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.53–2.93 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to two Dy and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.53–2.94 Å. There are nineteen inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Dy, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.73 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Dy, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.70 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Dy and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–2.85 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Dy, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.73 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to four Dy and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.85 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Dy, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.71 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to four Dy, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–2.70 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to four Dy, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.71 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to four Dy and five Ga atoms. There are one shorter (2.51 Å) and one longer (2.59 Å) Ga–Ga bond lengths. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Pt, and four Ga atoms. The Ga–Ga bond length is 2.48 Å. In the eleventh Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Pt, and four Ga atoms. The Ga–Ga bond length is 2.49 Å. In the twelfth Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Pt, and four Ga atoms. The Ga–Ga bond length is 2.47 Å. In the thirteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Pt, and four Ga atoms. In the fourteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Pt, and four Ga atoms. In the fifteenth Ga site, Ga is bonded in a 9-coordinate geometry to four Dy and five Ga atoms. The Ga–Ga bond length is 2.58 Å. In the sixteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Pt, and four Ga atoms. In the seventeenth Ga site, Ga is bonded to four Dy, two equivalent Pt, and six Ga atoms to form distorted GaDy4Ga6Pt2 cuboctahedra that share corners with two equivalent DyGa14 cuboctahedra, an edgeedge with one DyGa12 cuboctahedra, a faceface with one DyGa14 cuboctahedra, and faces with two equivalent GaDy4Ga6Pt2 cuboctahedra. Both Ga–Ga bond lengths are 3.01 Å. In the eighteenth Ga site, Ga is bonded to four Dy, four Pt, and four Ga atoms to form GaDy4Ga4Pt4 cuboctahedra that share edges with two DyGa14 cuboctahedra and faces with two equivalent GaDy4Ga4Pt4 cuboctahedra. In the nineteenth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy and eight Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6Ga19Pd3 by Materials Project

Lu6Pd3Ga19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded in a 10-coordinate geometry to one Pd and thirteen Ga atoms. The Lu–Pd bond length is 3.08 Å. There are a spread of Lu–Ga bond distances ranging from 3.02–3.46 Å. In the second Lu site, Lu is bonded in a 10-coordinate geometry to two Pd and twelve Ga atoms. There are one shorter (3.02 Å) and one longer (3.05 Å) Lu–Pd bond lengths. There are a spread of Lu–Ga bond distances ranging from 3.07–3.40 Å. In the third Lu site, Lu is bonded in a 10-coordinate geometry to two Pd and twelve Ga atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Lu–Pd bond lengths. There are a spread of Lu–Ga bond distances ranging from 3.06–3.40 Å. In the fourth Lu site, Lu is bonded in a 1-coordinate geometry to one Pd and thirteen Ga atoms. The Lu–Pd bond length is 3.01 Å. There are a spread of Lu–Ga bond distances ranging from 3.07–3.44 Å. In the fifth Lu site, Lu is bonded to twelve Ga atoms to form distorted LuGa12 cuboctahedra that share edges with two GaLu4Ga4Pd4 cuboctahedra and faces with two equivalent LuGa12 cuboctahedra. There are a spread of Lu–Ga bond distances ranging from 3.08–3.29 Å. In the sixth Lu site, Lu is bonded to twelve Ga atoms to form distorted LuGa12 cuboctahedra that share edges with two GaLu4Ga4Pd4 cuboctahedra and faces with two equivalent LuGa12 cuboctahedra. There are a spread of Lu–Ga bond distances ranging from 3.10–3.27 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to two Lu and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.61–2.77 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to two Lu and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.60–2.76 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to two Lu and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.58–2.76 Å. There are nineteen inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.74 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.71 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Lu and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.86 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.72 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to four Lu and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.80 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.71 Å. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are two shorter (2.57 Å) and two longer (2.71 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.73 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to four Lu and five Ga atoms. There are one shorter (2.52 Å) and one longer (2.65 Å) Ga–Ga bond lengths. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.52 Å. In the eleventh Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.52 Å. In the twelfth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.54 Å. In the thirteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. In the fourteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. In the fifteenth Ga site, Ga is bonded in a 9-coordinate geometry to four Lu and five Ga atoms. The Ga–Ga bond length is 2.62 Å. In the sixteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. In the seventeenth Ga site, Ga is bonded to four Lu, four Pd, and four Ga atoms to form distorted GaLu4Ga4Pd4 cuboctahedra that share edges with two LuGa12 cuboctahedra and faces with two equivalent GaLu4Ga4Pd4 cuboctahedra. In the eighteenth Ga site, Ga is bonded to four Lu, two equivalent Pd, and six Ga atoms to form distorted GaLu4Ga6Pd2 cuboctahedra that share edges with two LuGa12 cuboctahedra and faces with two equivalent GaLu4Ga6Pd2 cuboctahedra. Both Ga–Ga bond lengths are 2.84 Å. In the nineteenth Ga site, Ga is bonded in a 10-coordinate geometry to two Lu and eight Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3(Ga4Fe5)4 by Materials Project

Sc3(Fe5Ga4)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to fourteen Fe and six Ga atoms. There are a spread of Sc–Fe bond distances ranging from 3.16–3.33 Å. There are a spread of Sc–Ga bond distances ranging from 2.77–2.97 Å. In the second Sc site, Sc is bonded to ten Fe and eight Ga atoms to form distorted ScGa8Fe10 hexagonal bipyramids that share a cornercorner with one FeSc2Ga5Fe5 cuboctahedra, corners with four equivalent ScGa8Fe10 hexagonal bipyramids, edges with two equivalent FeScGa6Fe4 cuboctahedra, faces with twenty-two FeScGa6Fe4 cuboctahedra, and faces with two equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Sc–Fe bond distances ranging from 3.20–3.30 Å. There are a spread of Sc–Ga bond distances ranging from 2.76–2.94 Å. In the third Sc site, Sc is bonded in a 6-coordinate geometry to fourteen Fe and six Ga atoms. There are a spread of Sc–Fe bond distances ranging from 3.16–3.31 Å. There are a spread of Sc–Ga bond distances ranging from 2.80–2.99 Å. There are fourteen inequivalent Fe sites. In the first Fe site, Fe is bonded to one Sc, four Fe, and six Ga atoms to form distorted FeScGa6Fe4 cuboctahedra that share corners with fifteen FeScGa6Fe4 cuboctahedra, edges with seven FeSc2Ga6Fe4 cuboctahedra, an edgeedge with one ScGa8Fe10 hexagonal bipyramid, faces with seven FeScGa6Fe4 cuboctahedra, and a faceface with one ScGa8Fe10 hexagonal bipyramid. There are a spread of Fe–Fe bond distances ranging from 2.49–2.51 Å. There are a spread of Fe–Ga bond distances ranging from 2.54–2.57 Å. In the second Fe site, Fe is bonded to two Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with thirteen FeSc2Ga5Fe5 cuboctahedra, edges with six FeSc2Ga6Fe4 cuboctahedra, faces with twelve FeSc2Ga5Fe5 cuboctahedra, and faces with two equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Fe bond distances ranging from 2.42–2.52 Å. There are a spread of Fe–Ga bond distances ranging from 2.54–2.60 Å. In the third Fe site, Fe is bonded to two Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeScGa6Fe4 cuboctahedra, edges with seven FeSc2Ga5Fe5 cuboctahedra, and faces with twelve FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.53 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.59 Å. In the fourth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.53 Å. There are a spread of Fe–Ga bond distances ranging from 2.54–2.58 Å. In the fifth Fe site, Fe is bonded to two equivalent Sc, four Fe, and six Ga atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with seventeen FeScGa6Fe4 cuboctahedra, edges with six FeScGa6Fe4 cuboctahedra, faces with eight FeSc2Ga5Fe5 cuboctahedra, and faces with four equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Fe bond distances ranging from 2.47–2.52 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.61 Å. In the sixth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.54 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.59 Å. In the seventh Fe site, Fe is bonded to two equivalent Sc, six Fe, and four Ga atoms to form distorted FeSc2Ga4Fe6 cuboctahedra that share corners with twelve FeSc2Ga5Fe5 cuboctahedra, edges with six FeSc2Ga5Fe5 cuboctahedra, faces with fourteen FeSc2Ga5Fe5 cuboctahedra, and a faceface with one ScGa8Fe10 hexagonal bipyramid. There are one shorter (2.79 Å) and one longer (2.80 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.64–2.67 Å. In the eighth Fe site, Fe is bonded to two equivalent Sc, six Fe, and four Ga atoms to form distorted FeSc2Ga4Fe6 cuboctahedra that share corners with twelve FeScGa6Fe4 cuboctahedra, edges with six FeSc2Ga4Fe6 cuboctahedra, and faces with fourteen FeSc2Ga5Fe5 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.83 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.64–2.67 Å. In the ninth Fe site, Fe is bonded to two equivalent Sc, four Fe, and six Ga atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with fourteen FeScGa6Fe4 cuboctahedra, edges with nine FeScGa6Fe4 cuboctahedra, faces with seven FeScGa6Fe4 cuboctahedra, and faces with three equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Ga bond distances ranging from 2.54–2.59 Å. In the tenth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeSc2Ga5Fe5 cuboctahedra, edges with seven FeSc2Ga5Fe5 cuboctahedra, faces with twelve FeSc2Ga5Fe5 cuboctahedra, and a faceface with one ScGa8Fe10 hexagonal bipyramid. There are a spread of Fe–Ga bond distances ranging from 2.51–2.63 Å. In the eleventh Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeScGa6Fe4 cuboctahedra, edges with seven FeScGa6Fe4 cuboctahedra, and faces with twelve FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.51–2.64 Å. In the twelfth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeScGa6Fe4 cuboctahedra, a cornercorner with one ScGa8Fe10 hexagonal bipyramid, edges with seven FeSc2Ga5Fe5 cuboctahedra, and faces with ten FeScGa6Fe4 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.52–2.60 Å. In the thirteenth Fe site, Fe is bonded to two equivalent Sc, four Fe, and six Ga atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with fourteen FeScGa6Fe4 cuboctahedra, edges with five FeSc2Ga6Fe4 cuboctahedra, faces with eleven FeSc2Ga5Fe5 cuboctahedra, and faces with three equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Ga bond distances ranging from 2.53–2.62 Å. In the fourteenth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.51–2.63 Å. There are sixteen inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. There are one shorter (2.73 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, eight Fe, and one Ga atom. The Ga–Ga bond length is 2.73 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, eight Fe, and one Ga atom. The Ga–Ga bond length is 2.73 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to one Sc, six Fe, and one Ga atom. The Ga–Ga bond length is 3.02 Å. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to one Sc, seven Fe, and one Ga atom. The Ga–Ga bond length is 2.81 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to one Sc, seven Fe, and one Ga atom. The Ga–Ga bond length is 2.80 Å. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to one Sc, six Fe, and one Ga atom. In the eleventh Ga site, Ga is bonded in a 9-coordinate geometry to one Sc, seven Fe, and one Ga atom. In the twelfth Ga site, Ga is bonded in a 9-coordinate geometry to one Sc, seven Fe, and one Ga atom. In the thirteenth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms. In the fourteenth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms. In the fifteenth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms. In the sixteenth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSc8Ga15Cu29 by Materials Project

MgSc8Cu29Ga15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg is bonded in a 3-coordinate geometry to three Sc, ten Cu, and one Ga atom. There are two shorter (3.00 Å) and one longer (3.04 Å) Mg–Sc bond lengths. There are a spread of Mg–Cu bond distances ranging from 2.48–3.26 Å. The Mg–Ga bond length is 2.91 Å. There are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to nine Cu and six Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.80–3.11 Å. There are a spread of Sc–Ga bond distances ranging from 2.93–3.30 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to one Mg, eight Cu, and six Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.80–3.21 Å. There are a spread of Sc–Ga bond distances ranging from 2.85–3.15 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to six Cu and eight Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.92–3.24 Å. There are a spread of Sc–Ga bond distances ranging from 2.89–2.95 Å. In the fourth Sc site, Sc is bonded in a 12-coordinate geometry to six Cu and eight Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.95–3.25 Å. There are a spread of Sc–Ga bond distances ranging from 2.89–2.94 Å. In the fifth Sc site, Sc is bonded in a 8-coordinate geometry to fifteen Cu and two equivalent Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.82–3.32 Å. Both Sc–Ga bond lengths are 2.87 Å. In the sixth Sc site, Sc is bonded in a 8-coordinate geometry to one Mg, fourteen Cu, and two equivalent Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.78–3.24 Å. Both Sc–Ga bond lengths are 2.86 Å. There are nineteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.94 Å. There are a spread of Cu–Ga bond distances ranging from 2.57–2.98 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.90 Å. There are a spread of Cu–Ga bond distances ranging from 2.57–3.02 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.94 Å. There are a spread of Cu–Ga bond distances ranging from 2.56–2.99 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–3.00 Å. There are a spread of Cu–Ga bond distances ranging from 2.58–3.02 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, five Cu, and five Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.71–3.17 Å. There are a spread of Cu–Ga bond distances ranging from 2.51–2.71 Å. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to one Mg, three Sc, four Cu, and five Ga atoms. There are one shorter (2.66 Å) and one longer (2.68 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.55–2.73 Å. In the seventh Cu site, Cu is bonded in a 1-coordinate geometry to one Mg, three Sc, four Cu, and four Ga atoms. There are one shorter (2.55 Å) and one longer (3.04 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.51–2.67 Å. In the eighth Cu site, Cu is bonded in a 11-coordinate geometry to one Mg, three Sc, five Cu, and four Ga atoms. There are one shorter (2.46 Å) and one longer (2.52 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.57–2.78 Å. In the ninth Cu site, Cu is bonded in a 11-coordinate geometry to eleven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.40–2.78 Å. In the tenth Cu site, Cu is bonded in a 11-coordinate geometry to eleven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.41–2.53 Å. In the eleventh Cu site, Cu is bonded in a 8-coordinate geometry to seven Cu and two Ga atoms. The Cu–Cu bond length is 2.96 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Cu–Ga bond lengths. In the twelfth Cu site, Cu is bonded in a 1-coordinate geometry to three Sc, seven Cu, and one Ga atom. There are one shorter (2.92 Å) and one longer (3.04 Å) Cu–Cu bond lengths. The Cu–Ga bond length is 2.33 Å. In the thirteenth Cu site, Cu is bonded in a 11-coordinate geometry to one Mg, three Sc, six Cu, and one Ga atom. The Cu–Cu bond length is 2.85 Å. The Cu–Ga bond length is 2.33 Å. In the fourteenth Cu site, Cu is bonded in a 1-coordinate geometry to one Mg, three Sc, and seven Cu atoms. The Cu–Cu bond length is 2.95 Å. In the fifteenth Cu site, Cu is bonded in a 11-coordinate geometry to one Mg, three Sc, and seven Cu atoms. The Cu–Cu bond length is 2.49 Å. In the sixteenth Cu site, Cu is bonded in a 12-coordinate geometry to two Sc and ten Cu atoms. Both Cu–Cu bond lengths are 2.54 Å. In the seventeenth Cu site, Cu is bonded in a 12-coordinate geometry to two Sc and eight Cu atoms. Both Cu–Cu bond lengths are 2.54 Å. In the eighteenth Cu site, Cu is bonded in a 6-coordinate geometry to four Sc, seven Cu, and two Ga atoms. The Cu–Cu bond length is 2.73 Å. There are one shorter (2.45 Å) and one longer (2.48 Å) Cu–Ga bond lengths. In the nineteenth Cu site, Cu is bonded in a 8-coordinate geometry to one Mg, three Sc, seven Cu, and one Ga atom. The Cu–Ga bond length is 2.52 Å. There are thirteen inequivalent Ga sites. In the first Ga site, Ga is bonded to three Sc, four Cu, and five Ga atoms to form distorted GaSc3Ga5Cu4 cuboctahedra that share corners with three GaSc3Ga5Cu4 cuboctahedra, an edgeedge with one GaSc4Ga4Cu4 cuboctahedra, and faces with three GaSc3Ga5Cu4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.78 Å. In the second Ga site, Ga is bonded to three Sc, four Cu, and five Ga atoms to form distorted GaSc3Ga5Cu4 cuboctahedra that share corners with three GaSc3Ga5Cu4 cuboctahedra, an edgeedge with one GaSc4Ga4Cu4 cuboctahedra, and faces with three GaSc3Ga5Cu4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.80 Å. In the third Ga site, Ga is bonded to three Sc, four Cu, and five Ga atoms to form distorted GaSc3Ga5Cu4 cuboctahedra that share corners with three GaSc3Ga5Cu4 cuboctahedra, an edgeedge with one GaSc4Ga4Cu4 cuboctahedra, and faces with three GaSc3Ga5Cu4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.70 Å. In the fourth Ga site, Ga is bonded to three Sc, four Cu, and five Ga atoms to form distorted GaSc3Ga5Cu4 cuboctahedra that share corners with three GaSc3Ga5Cu4 cuboctahedra, an edgeedge with one GaSc4Ga4Cu4 cuboctahedra, and faces with three GaSc3Ga5Cu4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.76 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to three Sc, five Cu, and four Ga atoms. There are one shorter (2.64 Å) and one longer (2.76 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 12-coordinate geometry to three Sc, five Cu, and four Ga atoms. There are one shorter (2.63 Å) and one longer (2.80 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 6-coordinate geometry to four Sc, six Cu, and three Ga atoms. The Ga–Ga bond length is 2.77 Å. In the eighth Ga site, Ga is bonded in a 6-coordinate geometry to four Sc, six Cu, and three Ga atoms. In the ninth Ga site, Ga is bonded to four Sc, four Cu, and four Ga atoms to form a mixture of corner, edge, and face-sharing GaSc4Ga4Cu4 cuboctahedra. There are one shorter (2.37 Å) and one longer (2.38 Å) Ga–Ga bond lengths. In the tenth Ga site, Ga is bonded to four Sc, four Cu, and four Ga atoms to form a mixture of corner, edge, and face-sharing GaSc4Ga4Cu4 cuboctahedra. Both Ga–Ga bond lengths are 2.38 Å. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sc, four Cu, and six Ga atoms. In the twelfth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sc, four Cu, and six Ga atoms. In the thirteenth Ga site, Ga is bonded in a distorted body-centered cubic geometry to one Mg and seven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4Ga17Ni2 by Materials Project

Nd4Ni2Ga17 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.28–3.45 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.28–3.45 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to two equivalent Ni and fourteen Ga atoms. Both Nd–Ni bond lengths are 3.13 Å. There are a spread of Nd–Ga bond distances ranging from 3.25–3.64 Å. In the fourth Nd site, Nd is bonded in a 10-coordinate geometry to sixteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.21–3.63 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Ni and six Ga atoms. Both Ni–Ni bond lengths are 2.66 Å. There are a spread of Ni–Ga bond distances ranging from 2.39–2.52 Å. In the second Ni site, Ni is bonded in a 11-coordinate geometry to two equivalent Nd, two equivalent Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.43–3.07 Å. There are seventeen inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.44–2.60 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.53–2.63 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are two shorter (2.63 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent Nd, two equivalent Ni, and three Ga atoms. Both Ga–Ga bond lengths are 2.57 Å. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.45–2.62 Å. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.44–2.61 Å. In the seventh Ga site, Ga is bonded to four Nd and eight Ga atoms to form a mixture of distorted corner, edge, and face-sharing GaNd4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.06 Å. In the eighth Ga site, Ga is bonded to four Nd and eight Ga atoms to form a mixture of distorted corner, edge, and face-sharing GaNd4Ga8 cuboctahedra. In the ninth Ga site, Ga is bonded to four Nd and eight Ga atoms to form a mixture of distorted corner, edge, and face-sharing GaNd4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.06 Å. In the tenth Ga site, Ga is bonded to four Nd and eight Ga atoms to form a mixture of distorted corner, edge, and face-sharing GaNd4Ga8 cuboctahedra. In the eleventh Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are two shorter (2.57 Å) and two longer (2.59 Å) Ga–Ga bond lengths. In the twelfth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are two shorter (2.57 Å) and two longer (2.58 Å) Ga–Ga bond lengths. In the thirteenth Ga site, Ga is bonded to four Nd and eight Ga atoms to form a mixture of distorted corner, edge, and face-sharing GaNd4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.06 Å. In the fourteenth Ga site, Ga is bonded to four Nd and eight Ga atoms to form a mixture of distorted corner, edge, and face-sharing GaNd4Ga8 cuboctahedra. In the fifteenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Nd, six Ni, and three Ga atoms. The Ga–Ga bond length is 2.56 Å. In the sixteenth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Nd, three Ni, and two equivalent Ga atoms. In the seventeenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Ni, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6Ga10Se20O61 by Materials Project

Rb6Ga10Se20O61 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.38 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.38 Å. In the third Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 3.21–3.59 Å. In the fourth Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 3.19–3.59 Å. In the fifth Rb site, Rb is bonded in a 8-coordinate geometry to one Se and seven O atoms. The Rb–Se bond length is 3.61 Å. There are a spread of Rb–O bond distances ranging from 2.84–3.33 Å. In the sixth Rb site, Rb is bonded in a 9-coordinate geometry to one Se and eight O atoms. The Rb–Se bond length is 3.60 Å. There are a spread of Rb–O bond distances ranging from 2.82–3.49 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.05 Å. In the second Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.06 Å. In the third Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.98–2.04 Å. In the fourth Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.98–2.05 Å. In the fifth Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.87 Å) and one longer (1.88 Å) Ga–O bond length. In the sixth Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.87 Å) and one longer (1.88 Å) Ga–O bond length. In the seventh Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.03 Å. In the eighth Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.03 Å. In the ninth Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.97–2.05 Å. In the tenth Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.97–2.05 Å. There are twenty inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.72 Å) and one longer (1.79 Å) Se–O bond length. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.71–1.79 Å. In the third Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.68–1.73 Å. In the fourth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.73 Å. In the fifth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.72 Å) and one longer (1.74 Å) Se–O bond length. In the sixth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. In the seventh Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.71 Å) and one longer (1.79 Å) Se–O bond length. In the eighth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.71 Å) and one longer (1.78 Å) Se–O bond length. In the ninth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.73 Å) and one longer (1.77 Å) Se–O bond length. In the tenth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.73 Å) and one longer (1.77 Å) Se–O bond length. In the eleventh Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.72 Å) and one longer (1.77 Å) Se–O bond length. In the twelfth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.72 Å) and one longer (1.77 Å) Se–O bond length. In the thirteenth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the fourteenth Se site, Se is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the fifteenth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to one Rb and three O atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. In the sixteenth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to one Rb and three O atoms. All Se–O bond lengths are 1.73 Å. In the seventeenth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. In the eighteenth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. In the nineteenth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. All Se–O bond lengths are 1.73 Å. In the twentieth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. All Se–O bond lengths are 1.73 Å. There are sixty-one inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Ga, and one Se atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ga, and one Se atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Ga, and one Se atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Ga, and one Se atom. In the eleventh O site, O is bonded in a single-bond geometry to one Se atom. In the twelfth O site, O is bonded in a single-bond geometry to one Se atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one Se atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one Se atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb, one Ga, and one Se atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb, one Ga, and one Se atom. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Se atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Se atom. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Ga, and one Se atom. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Ga, and one Se atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Ga, and one Se atom. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the twenty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the thirty-second O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the thirty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirty-fifth O site, O is bonded in a bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirty-sixth O site, O is bonded in a bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the fortieth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the forty-first O site, O is bonded in a distorted bent 120 degrees geometry to two Rb, one Ga, and one Se atom. In the forty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Rb, one Ga, and one Se atom. In the forty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the forty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the forty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the forty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the forty-seventh O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the forty-eighth O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the forty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the fiftieth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the fifty-first O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the fifty-second O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the fifty-third O site, O is bonded in a distorted bent 120 degrees geometry to two Rb, one Ga, and one Se atom. In the fifty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb, one Ga, and one Se atom. In the fifty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Ga, and one Se atom. In the fifty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Rb,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8Ga16S31 by Materials Project

Sr8Ga16S31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.13–3.21 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.06–3.18 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.06–3.15 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.12–3.21 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.13–3.16 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.06–3.19 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.07–3.15 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.13–3.16 Å. There are sixteen inequivalent Ga+2.88+ sites. In the first Ga+2.88+ site, Ga+2.88+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.33 Å) and two longer (2.36 Å) Ga–S bond lengths. In the second Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the third Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.32 Å) Ga–S bond lengths. In the fourth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.32 Å. In the fifth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.33 Å. In the sixth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the seventh Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.32 Å) Ga–S bond lengths. In the eighth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the ninth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the tenth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the eleventh Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the twelfth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.33 Å. In the thirteenth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the fourteenth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the fifteenth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.34 Å. In the sixteenth Ga+2.88+ site, Ga+2.88+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Ga–S bond distances ranging from 2.34–2.40 Å. There are thirty-one inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the nineteenth S2- site, S2- is bonded to two Sr2+ and two Ga+2.88+ atoms to form distorted corner-sharing SSr2Ga2 trigonal pyramids. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-second S2- site, S2- is bonded to two Sr2+ and two Ga+2.88+ atoms to form distorted corner-sharing SSr2Ga2 trigonal pyramids. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the thirtieth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the thirty-first S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga40Mo8S by Materials Project

Mo8Ga40S crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.59–2.83 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.59–2.81 Å. In the third Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.59–2.82 Å. In the fourth Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.59–2.81 Å. There are fifteen inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the second Ga site, Ga is bonded in a 1-coordinate geometry to two Mo, two equivalent Ga, and one S atom. Both Ga–Ga bond lengths are 2.82 Å. The Ga–S bond length is 2.35 Å. In the third Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the fourth Ga site, Ga is bonded in a 3-coordinate geometry to two Mo, two equivalent Ga, and one S atom. Both Ga–Ga bond lengths are 3.03 Å. The Ga–S bond length is 2.36 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and four Ga atoms. All Ga–Ga bond lengths are 2.92 Å. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and four Ga atoms. All Ga–Ga bond lengths are 2.92 Å. In the seventh Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.93 Å. In the eighth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and four Ga atoms. There are two shorter (2.91 Å) and two longer (2.92 Å) Ga–Ga bond lengths. In the ninth Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo and eight Ga atoms. There are two shorter (2.67 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the tenth Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo and four Ga atoms. Both Ga–Ga bond lengths are 2.83 Å. In the eleventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.82 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the twelfth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.79 Å. In the thirteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–2.78 Å. In the fourteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and four Ga atoms. In the fifteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. There are one shorter (2.66 Å) and one longer (2.68 Å) Ga–Ga bond lengths. S is bonded in a square co-planar geometry to four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm15(Ga11Ni13)4 by Materials Project

Sm15Ni52Ga44 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are eight inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ga atoms. There are nine shorter (3.11 Å) and three longer (3.16 Å) Sm–Ga bond lengths. In the second Sm site, Sm is bonded in a 12-coordinate geometry to fifteen Ni and three equivalent Ga atoms. There are a spread of Sm–Ni bond distances ranging from 2.95–3.31 Å. All Sm–Ga bond lengths are 3.20 Å. In the third Sm site, Sm is bonded in a 9-coordinate geometry to twelve Ni and six Ga atoms. There are a spread of Sm–Ni bond distances ranging from 2.96–3.19 Å. There are three shorter (3.46 Å) and three longer (3.56 Å) Sm–Ga bond lengths. In the fourth Sm site, Sm is bonded in a 8-coordinate geometry to twenty Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.08–3.45 Å. In the fifth Sm site, Sm is bonded in a 6-coordinate geometry to twelve Ni and seven Ga atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.16 Å. There are a spread of Sm–Ga bond distances ranging from 3.07–3.44 Å. In the sixth Sm site, Sm is bonded in a 1-coordinate geometry to four Ni and fifteen Ga atoms. There are one shorter (2.95 Å) and three longer (3.46 Å) Sm–Ni bond lengths. There are a spread of Sm–Ga bond distances ranging from 3.13–3.43 Å. In the seventh Sm site, Sm is bonded in a 3-coordinate geometry to twelve Ni and six Ga atoms. There are a spread of Sm–Ni bond distances ranging from 2.94–3.12 Å. There are three shorter (3.14 Å) and three longer (3.34 Å) Sm–Ga bond lengths. In the eighth Sm site, Sm is bonded in a 8-coordinate geometry to fourteen Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.80–3.19 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three Sm, six Ni, and three Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.93 Å. There are a spread of Ni–Ga bond distances ranging from 2.42–2.50 Å. In the second Ni site, Ni is bonded to four Sm and eight Ni atoms to form NiSm4Ni8 cuboctahedra that share corners with four equivalent GaSm4Ga2Ni6 cuboctahedra, a faceface with one GaSm4Ga2Ni6 cuboctahedra, and faces with four equivalent NiSm4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.60 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Sm and six Ni atoms. Both Ni–Ni bond lengths are 2.39 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to two Sm, seven Ni, and two Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.85 Å. There are one shorter (2.46 Å) and one longer (2.65 Å) Ni–Ga bond lengths. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to three Sm and six Ni atoms. In the sixth Ni site, Ni is bonded in a 1-coordinate geometry to one Sm, ten Ni, and three equivalent Ga atoms. There are one shorter (2.55 Å) and three longer (2.91 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.59 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Sm, six Ni, and four Ga atoms. All Ni–Ga bond lengths are 2.45 Å. In the eighth Ni site, Ni is bonded in a 8-coordinate geometry to two Sm, six equivalent Ni, and six Ga atoms. There are three shorter (2.54 Å) and three longer (2.81 Å) Ni–Ga bond lengths. In the ninth Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Sm and eight Ga atoms. There are four shorter (2.32 Å) and four longer (2.77 Å) Ni–Ga bond lengths. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm, eight Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to three Sm, two equivalent Ni, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.69 Å. In the third Ga site, Ga is bonded to four Sm, six Ni, and two equivalent Ga atoms to form distorted GaSm4Ga2Ni6 cuboctahedra that share corners with eight equivalent NiSm4Ni8 cuboctahedra, faces with two equivalent NiSm4Ni8 cuboctahedra, and faces with four equivalent GaSm4Ga2Ni6 cuboctahedra. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Sm, two equivalent Ni, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.66 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to three Sm, three Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.92 Å. In the sixth Ga site, Ga is bonded in a 12-coordinate geometry to three Sm, one Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.91 Å. In the seventh Ga site, Ga is bonded in a 12-coordinate geometry to two Sm, three Ni, and seven Ga atoms. There are two shorter (2.66 Å) and one longer (3.01 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to two Sm and twelve Ga atoms. All Ga–Ga bond lengths are 3.09 Å. In the ninth Ga site, Ga is bonded in a 12-coordinate geometry to two Sm, two equivalent Ni, and five Ga atoms. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to two Sm and twelve Ga atoms. The Ga–Sm bond length is 3.44 Å. There are a spread of Ga–Ga bond distances ranging from 2.91–3.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb12Ga19Au25 by Materials Project

Yb12Au25Ga19 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eight inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to nine Au and seven Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.15–3.53 Å. There are a spread of Yb–Ga bond distances ranging from 3.19–3.57 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to eight Au and six Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.14–3.66 Å. There are two shorter (3.27 Å) and four longer (3.42 Å) Yb–Ga bond lengths. In the third Yb site, Yb is bonded in a 8-coordinate geometry to eight Au atoms. There are a spread of Yb–Au bond distances ranging from 3.18–3.30 Å. In the fourth Yb site, Yb is bonded in a 6-coordinate geometry to eight Au and six Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.07–3.59 Å. There are two shorter (3.38 Å) and four longer (3.47 Å) Yb–Ga bond lengths. In the fifth Yb site, Yb is bonded in a 12-coordinate geometry to ten Au and six Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.08–3.56 Å. There are a spread of Yb–Ga bond distances ranging from 3.21–3.57 Å. In the sixth Yb site, Yb is bonded in a 12-coordinate geometry to seven Au and nine Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.25–3.53 Å. There are a spread of Yb–Ga bond distances ranging from 3.07–3.31 Å. In the seventh Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Ga atoms. There are two shorter (3.07 Å) and four longer (3.29 Å) Yb–Au bond lengths. There are two shorter (3.33 Å) and four longer (3.45 Å) Yb–Ga bond lengths. In the eighth Yb site, Yb is bonded in a 12-coordinate geometry to ten Au and six Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.07–3.61 Å. There are a spread of Yb–Ga bond distances ranging from 3.14–3.42 Å. There are sixteen inequivalent Au sites. In the first Au site, Au is bonded in a 5-coordinate geometry to five Yb and five Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.57–2.74 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to five Yb, one Au, and four Ga atoms. The Au–Au bond length is 3.05 Å. There are a spread of Au–Ga bond distances ranging from 2.56–2.70 Å. In the third Au site, Au is bonded in a 5-coordinate geometry to five Yb and five Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.59–2.71 Å. In the fourth Au site, Au is bonded in a 4-coordinate geometry to four Yb and four Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.63–2.71 Å. In the fifth Au site, Au is bonded in a 10-coordinate geometry to four Yb, three Au, and three Ga atoms. Both Au–Au bond lengths are 2.96 Å. There are two shorter (2.64 Å) and one longer (2.69 Å) Au–Ga bond lengths. In the sixth Au site, Au is bonded in a 6-coordinate geometry to four Yb, four equivalent Au, and four Ga atoms. There are two shorter (2.78 Å) and two longer (2.80 Å) Au–Ga bond lengths. In the seventh Au site, Au is bonded in a 12-coordinate geometry to four equivalent Yb, two equivalent Au, and four Ga atoms. Both Au–Au bond lengths are 2.90 Å. There are two shorter (2.63 Å) and two longer (2.69 Å) Au–Ga bond lengths. In the eighth Au site, Au is bonded in a 1-coordinate geometry to four Yb, five Au, and one Ga atom. There are two shorter (2.84 Å) and two longer (2.93 Å) Au–Au bond lengths. The Au–Ga bond length is 2.70 Å. In the ninth Au site, Au is bonded in a 6-coordinate geometry to two equivalent Yb and four Ga atoms. There are two shorter (2.69 Å) and two longer (2.88 Å) Au–Ga bond lengths. In the tenth Au site, Au is bonded in a 4-coordinate geometry to four Yb and four Ga atoms. There are two shorter (2.71 Å) and two longer (2.87 Å) Au–Ga bond lengths. In the eleventh Au site, Au is bonded in a 7-coordinate geometry to four Yb and four Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.64–2.70 Å. In the twelfth Au site, Au is bonded in a 10-coordinate geometry to four Yb and three Ga atoms. There are two shorter (2.59 Å) and one longer (2.72 Å) Au–Ga bond lengths. In the thirteenth Au site, Au is bonded in a 1-coordinate geometry to five Yb, two equivalent Au, and one Ga atom. The Au–Ga bond length is 2.52 Å. In the fourteenth Au site, Au is bonded in a distorted bent 120 degrees geometry to two equivalent Yb and four equivalent Au atoms. In the fifteenth Au site, Au is bonded in a 8-coordinate geometry to four equivalent Yb and eight Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.76–2.81 Å. In the sixteenth Au site, Au is bonded in a 6-coordinate geometry to two equivalent Yb and four Ga atoms. There are two shorter (2.75 Å) and two longer (2.76 Å) Au–Ga bond lengths. There are twelve inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Yb and four Au atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to five Yb, four Au, and one Ga atom. The Ga–Ga bond length is 2.59 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to four Yb and four Au atoms. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Yb and eight Au atoms. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to five Yb and five Au atoms. In the sixth Ga site, Ga is bonded in a 5-coordinate geometry to five Yb and five Au atoms. In the seventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Yb and four Au atoms. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to four Yb, three Au, and one Ga atom. In the ninth Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Yb and eight Au atoms. In the tenth Ga site, Ga is bonded in a 4-coordinate geometry to four Yb and four Au atoms. In the eleventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Yb and four Au atoms. In the twelfth Ga site, Ga is bonded in a 5-coordinate geometry to three Yb and five Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Nb2Ga10(SiO7)6 by Materials Project

Ca9Nb2Ga10(SiO7)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.91 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.92 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.92 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.92 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.92 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.91 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.91 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.91 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.92 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six GaO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six GaO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. In the second Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the third Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the fourth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the fifth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. In the sixth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the eighth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. In the ninth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the tenth Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There is four shorter (1.99 Å) and two longer (2.00 Å) Ga–O bond length. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the thirty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the thirty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the forty-first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the forty-second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Ga21Ni10 by Materials Project

Er4Ni10Ga21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (3.09 Å) and two longer (3.15 Å) Er–Ni bond lengths. There are a spread of Er–Ga bond distances ranging from 2.86–3.41 Å. In the second Er site, Er is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (2.98 Å) and two longer (3.08 Å) Er–Ni bond lengths. There are a spread of Er–Ga bond distances ranging from 2.88–3.48 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Er, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.76 Å. There are a spread of Ni–Ga bond distances ranging from 2.39–2.58 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.59 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Er, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.46–2.56 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Er and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.36–2.55 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Er and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.73 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Er, four Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.87 Å. In the second Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Er, three Ni, and one Ga atom. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three Er, three Ni, and three Ga atoms. There are one shorter (2.70 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 3-coordinate geometry to one Er, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.90 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to three Er, four Ni, and five Ga atoms. In the sixth Ga site, Ga is bonded in a 5-coordinate geometry to two Er, five Ni, and two Ga atoms. The Ga–Ga bond length is 2.81 Å. In the seventh Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Er, three Ni, and two Ga atoms. There are one shorter (2.62 Å) and one longer (2.77 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to two Er, three Ni, and four Ga atoms. There are two shorter (2.92 Å) and two longer (3.09 Å) Ga–Ga bond lengths. In the ninth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. In the tenth Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Er, three equivalent Ni, and six Ga atoms. Both Ga–Ga bond lengths are 2.88 Å. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Er, four Ni, and five Ga atoms. Both Ga–Ga bond lengths are 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4Ga21Ni10 by Materials Project

Dy4Ni10Ga21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (3.11 Å) and two longer (3.18 Å) Dy–Ni bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.88–3.42 Å. In the second Dy site, Dy is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (3.01 Å) and two longer (3.11 Å) Dy–Ni bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.89–3.47 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Dy, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.77 Å. There are a spread of Ni–Ga bond distances ranging from 2.39–2.59 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.60 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Dy, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.46–2.58 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Dy and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.37–2.57 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Dy and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.46–2.73 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to one Dy, four Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.88 Å. In the second Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Dy, three Ni, and one Ga atom. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to three Dy, three Ni, and three Ga atoms. There are one shorter (2.69 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 3-coordinate geometry to one Dy, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.91 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to three Dy, four Ni, and five Ga atoms. In the sixth Ga site, Ga is bonded in a 5-coordinate geometry to two Dy, five Ni, and two Ga atoms. The Ga–Ga bond length is 2.81 Å. In the seventh Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Dy, three Ni, and two Ga atoms. There are one shorter (2.62 Å) and one longer (2.79 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to two Dy, three Ni, and four Ga atoms. There are two shorter (2.93 Å) and two longer (3.10 Å) Ga–Ga bond lengths. In the ninth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. In the tenth Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Dy, three equivalent Ni, and six Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Dy, four Ni, and five Ga atoms. Both Ga–Ga bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Ga21Ni10 by Materials Project

Yb4Ni10Ga21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (3.03 Å) and two longer (3.09 Å) Yb–Ni bond lengths. There are a spread of Yb–Ga bond distances ranging from 2.87–3.42 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to four Ni and ten Ga atoms. There are two shorter (3.06 Å) and two longer (3.16 Å) Yb–Ni bond lengths. There are a spread of Yb–Ga bond distances ranging from 2.88–3.18 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Yb, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.74 Å. There are a spread of Ni–Ga bond distances ranging from 2.46–2.56 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.62 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Yb, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.43–2.59 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Yb and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.46–2.79 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Yb and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.38–2.57 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Yb, three Ni, and two Ga atoms. There are one shorter (2.60 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Yb, four Ni, and five Ga atoms. There are three shorter (2.86 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Yb, three equivalent Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–3.07 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to one Yb, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.92 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Yb, three Ni, and two Ga atoms. There are one shorter (2.69 Å) and one longer (2.80 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to three Yb, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to one Yb, four Ni, and five Ga atoms. There are two shorter (2.79 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to one Yb, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.71–2.92 Å. In the ninth Ga site, Ga is bonded in a 7-coordinate geometry to two Yb, five Ni, and two Ga atoms. In the tenth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to three Yb, four Ni, and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4Ga21Ni10 by Materials Project

Tm4Ni10Ga21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (3.03 Å) and two longer (3.08 Å) Tm–Ni bond lengths. There are a spread of Tm–Ga bond distances ranging from 2.86–3.43 Å. In the second Tm site, Tm is bonded in a 9-coordinate geometry to four Ni and ten Ga atoms. There are two shorter (3.03 Å) and two longer (3.12 Å) Tm–Ni bond lengths. There are a spread of Tm–Ga bond distances ranging from 2.91–3.21 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Tm, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.77 Å. There are a spread of Ni–Ga bond distances ranging from 2.47–2.56 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.60 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Tm, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.41–2.56 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Tm and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.82 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Tm and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.38–2.59 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Tm, three Ni, and two Ga atoms. There are one shorter (2.61 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Tm, four Ni, and five Ga atoms. There are two shorter (2.86 Å) and three longer (2.89 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Tm, three equivalent Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–3.04 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to one Tm, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.91 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Tm, three Ni, and two Ga atoms. There are one shorter (2.70 Å) and one longer (2.83 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to three Tm, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to one Tm, four Ni, and five Ga atoms. There are two shorter (2.76 Å) and one longer (2.84 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to one Tm, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.92 Å. In the ninth Ga site, Ga is bonded in a 5-coordinate geometry to two Tm, five Ni, and two Ga atoms. In the tenth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to three Tm, four Ni, and five Ga atoms.

36 MATERIALS SCIENCE↗