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DOE OSTI2019

Materials Data on RbCrH12(SO4)2 by Materials Project

RbCrH12(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rb–O bond lengths are 2.83 Å. Cr3+ is bonded in a hexagonal bipyramidal geometry to six equivalent H1+ and two equivalent O2- atoms. All Cr–H bond lengths are 1.62 Å. Both Cr–O bond lengths are 2.14 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cr3+ atom. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. S is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one H1+, and one S atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCoSn2 by Materials Project

FeCoSn2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Fe, two equivalent Co, and six Sn atoms. Both Fe–Fe bond lengths are 2.58 Å. Both Fe–Co bond lengths are 2.68 Å. There are four shorter (2.65 Å) and two longer (2.68 Å) Fe–Sn bond lengths. In the second Fe site, Fe is bonded in a distorted q6 geometry to four Co and six Sn atoms. There are two shorter (2.58 Å) and two longer (2.66 Å) Fe–Co bond lengths. There are four shorter (2.65 Å) and two longer (2.69 Å) Fe–Sn bond lengths. In the third Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Fe, two equivalent Co, and six Sn atoms. Both Fe–Co bond lengths are 2.68 Å. There are four shorter (2.65 Å) and two longer (2.68 Å) Fe–Sn bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to three Fe, one Co, and six Sn atoms. The Co–Co bond length is 2.69 Å. There are a spread of Co–Sn bond distances ranging from 2.58–2.65 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to two equivalent Fe, two equivalent Co, and six Sn atoms. There are four shorter (2.65 Å) and two longer (2.66 Å) Co–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Fe and four Co atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to four Fe and two equivalent Co atoms. In the third Sn site, Sn is bonded in a hexagonal planar geometry to three Fe and three Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5V4(ClO7)2 by Materials Project

Ba5(V2O7)2Cl2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.71–3.37 Å. The Ba–Cl bond length is 3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.69–3.25 Å. The Ba–Cl bond length is 3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eight O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.94–3.12 Å. There are one shorter (3.34 Å) and two longer (3.55 Å) Ba–Cl bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to nine O2- and three Cl1- atoms to form distorted BaCl3O9 cuboctahedra that share edges with two equivalent BaCl3O9 cuboctahedra and edges with six VO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.42 Å. There are a spread of Ba–Cl bond distances ranging from 3.20–3.61 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- and three Cl1- atoms. There are four shorter (2.82 Å) and two longer (2.88 Å) Ba–O bond lengths. There are two shorter (3.32 Å) and one longer (3.38 Å) Ba–Cl bond lengths. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and edges with two equivalent BaCl3O9 cuboctahedra. There are a spread of V–O bond distances ranging from 1.71–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and an edgeedge with one BaCl3O9 cuboctahedra. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and edges with two equivalent BaCl3O9 cuboctahedra. There are a spread of V–O bond distances ranging from 1.72–1.81 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+, two equivalent V5+, and one Cl1- atom. The O–Cl bond length is 3.41 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent V5+, and one Cl1- atom. The O–Cl bond length is 3.20 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+, two equivalent V5+, and one Cl1- atom. The O–Cl bond length is 3.21 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Ba2+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a distorted hexagonal planar geometry to three Ba2+ and three O2- atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAgAs2 by Materials Project

LaAgAs2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of La–As bond distances ranging from 3.12–3.33 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of La–As bond distances ranging from 3.09–3.30 Å. There are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four As2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.93–2.97 Å. There are two shorter (2.79 Å) and two longer (2.80 Å) Ag–As bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four As2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.93–2.97 Å. There are two shorter (2.79 Å) and two longer (2.80 Å) Ag–As bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.93 Å) and one longer (2.97 Å) Ag–Ag bond lengths. There are two shorter (2.79 Å) and two longer (2.80 Å) Ag–As bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.94 Å. All Ag–As bond lengths are 2.80 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.94 Å. All Ag–As bond lengths are 2.80 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.93 Å) and one longer (2.97 Å) Ag–Ag bond lengths. All Ag–As bond lengths are 2.80 Å. There are three inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four La3+ and four Ag1+ atoms. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four La3+ and four Ag1+ atoms. In the third As2- site, As2- is bonded in a distorted hexagonal planar geometry to four La3+ and two equivalent As2- atoms. There are one shorter (2.57 Å) and one longer (2.60 Å) As–As bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on LaSn by Materials Project

LaSn crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are seven inequivalent La sites. In the first La site, La is bonded to seven Sn atoms to form a mixture of corner, edge, and face-sharing LaSn7 pentagonal bipyramids. There are a spread of La–Sn bond distances ranging from 3.19–3.50 Å. In the second La site, La is bonded in a 2-coordinate geometry to nine Sn atoms. There are a spread of La–Sn bond distances ranging from 3.20–3.94 Å. In the third La site, La is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of La–Sn bond distances ranging from 3.17–3.93 Å. In the fourth La site, La is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of La–Sn bond distances ranging from 3.27–3.74 Å. In the fifth La site, La is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of La–Sn bond distances ranging from 3.37–3.46 Å. In the sixth La site, La is bonded to seven Sn atoms to form a mixture of distorted corner, edge, and face-sharing LaSn7 pentagonal bipyramids. There are a spread of La–Sn bond distances ranging from 3.34–3.64 Å. In the seventh La site, La is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of La–Sn bond distances ranging from 3.28–3.59 Å. There are eleven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight La atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight La and one Sn atom. The Sn–Sn bond length is 2.98 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.07 Å. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to six La and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to seven La and one Sn atom. The Sn–Sn bond length is 3.04 Å. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to seven La and three Sn atoms. There are one shorter (3.02 Å) and one longer (3.28 Å) Sn–Sn bond lengths. In the seventh Sn site, Sn is bonded in a 6-coordinate geometry to six La and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a hexagonal planar geometry to four equivalent La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.01 Å. In the ninth Sn site, Sn is bonded in a 9-coordinate geometry to eight La and one Sn atom. In the tenth Sn site, Sn is bonded in a 9-coordinate geometry to nine La atoms. In the eleventh Sn site, Sn is bonded in a 9-coordinate geometry to eight La and one Sn atom. The Sn–Sn bond length is 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9Si10Pb8(CO16)3 by Materials Project

Mg9Pb8Si10(CO16)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.23 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.22 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.27 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.09 Å. There are four inequivalent Pb+3.25+ sites. In the first Pb+3.25+ site, Pb+3.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.87 Å. In the second Pb+3.25+ site, Pb+3.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.87 Å. In the third Pb+3.25+ site, Pb+3.25+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.97 Å. In the fourth Pb+3.25+ site, Pb+3.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.93 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.31 Å) C–O bond length. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a tetrahedral geometry to four Pb+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.25+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.25+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.25+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of O–O bond distances ranging from 2.87–2.94 Å. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to four Pb+3.25+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to two Pb+3.25+, one C4+, and one O2- atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to two Pb+3.25+, one C4+, and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to two Pb+3.25+, one C4+, and one O2- atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to four Pb+3.25+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on MgSb2O by Materials Project

MgSb2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Sb and one O2- atom. The Mg–Sb bond length is 2.95 Å. The Mg–O bond length is 1.95 Å. In the second Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Sb and one O2- atom. The Mg–Sb bond length is 2.94 Å. The Mg–O bond length is 1.95 Å. There are six inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.02 Å) and two longer (2.03 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.93 Å) and four longer (2.96 Å) Sb–O bond lengths. In the third Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Sb atoms. Both Sb–Sb bond lengths are 3.53 Å. In the fourth Sb site, Sb is bonded to eight Sb atoms to form a mixture of distorted edge and corner-sharing SbSb8 hexagonal bipyramids. All Sb–Sb bond lengths are 3.11 Å. In the fifth Sb site, Sb is bonded in a 2-coordinate geometry to one Mg2+, two equivalent Sb, and one O2- atom. The Sb–O bond length is 3.10 Å. In the sixth Sb site, Sb is bonded in a 2-coordinate geometry to one Mg2+, two equivalent Sb, and one O2- atom. The Sb–O bond length is 3.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and three Sb atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and three Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2MgSi2 by Materials Project

MgYb2Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Mg–Si bond lengths are 2.87 Å. Yb3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.09 Å) and four longer (3.10 Å) Yb–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Yb3+, and one Si4- atom. The Si–Si bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSbO3 by Materials Project

CeSbO3 is Hazelwoodite-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ce–O bond lengths are 2.27 Å. Sb3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.50 Å. O2- is bonded to two equivalent Ce3+ and two equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing OCe2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2MgSi2 by Materials Project

MgCe2Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Mg–Si bond lengths are 2.93 Å. Ce3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.02 Å) and four longer (3.08 Å) Ce–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Ce3+, and one Si4- atom. The Si–Si bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2MgSi2 by Materials Project

MgDy2Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Mg–Si bond lengths are 2.86 Å. Dy3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.95 Å) and four longer (3.02 Å) Dy–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Dy3+, and one Si4- atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMgNiH4 by Materials Project

YbMgNiH4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six equivalent H atoms. All Mg–H bond lengths are 2.09 Å. Yb is bonded in a distorted hexagonal planar geometry to six H atoms. There are three shorter (2.40 Å) and three longer (2.49 Å) Yb–H bond lengths. Ni is bonded in a tetrahedral geometry to four H atoms. There is one shorter (1.58 Å) and three longer (1.59 Å) Ni–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to three equivalent Yb and one Ni atom to form corner-sharing HYb3Ni trigonal pyramids. In the second H site, H is bonded in a 4-coordinate geometry to two equivalent Mg, one Yb, and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4UC3O11 by Materials Project

Li4UC3O11 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.41 Å. In the second Li1+ site, Li1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.30 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.35 Å. U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.40 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one U6+, and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one U6+, and one C4+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of distorted corner and edge-sharing OLi3C tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CsRh by Materials Project

CsRh is alpha-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six equivalent Rh atoms. All Cs–Rh bond lengths are 3.30 Å. Rh is bonded in a distorted hexagonal planar geometry to six equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on LiBeB by Materials Project

LiBeB crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two lithium molecules; two Be2B sheets oriented in the (0, 0, 1) direction; and one LiB sheet oriented in the (0, 0, 1) direction. In each Be2B sheet, there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a trigonal planar geometry to three equivalent B3- atoms. All Be–B bond lengths are 1.91 Å. In the second Be2+ site, Be2+ is bonded in a distorted trigonal planar geometry to three equivalent B3- atoms. All Be–B bond lengths are 1.94 Å. B3- is bonded in a distorted hexagonal planar geometry to six Be2+ atoms. In the LiB sheet, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six B3- atoms. All Li–B bond lengths are 2.37 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six B3- atoms. All Li–B bond lengths are 2.16 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Li1+ and three equivalent B3- atoms. All B–B bond lengths are 1.89 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Li1+ and three equivalent B3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2MgSi2 by Materials Project

MgGd2Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Mg–Si bond lengths are 2.90 Å. Gd3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.98 Å) and four longer (3.05 Å) Gd–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Gd3+, and one Si4- atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2MgSi2 by Materials Project

MgEr2Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Mg–Si bond lengths are 2.84 Å. Er3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.92 Å) and four longer (3.01 Å) Er–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Er3+, and one Si4- atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ga7 by Materials Project

Li2Ga7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Li–Ga bond distances ranging from 2.86–3.04 Å. In the second Li site, Li is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Li–Ga bond distances ranging from 2.83–3.01 Å. In the third Li site, Li is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Li–Ga bond distances ranging from 2.87–3.05 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Li and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.82 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Li and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.53–2.76 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to three Li and six Ga atoms. There are one shorter (2.58 Å) and three longer (2.66 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Li and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.70 Å. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to three Li and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.52–2.70 Å. In the sixth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Li and six Ga atoms. The Ga–Ga bond length is 2.49 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to three Li and six Ga atoms. There are one shorter (2.71 Å) and one longer (2.73 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Li and six Ga atoms. In the ninth Ga site, Ga is bonded in a distorted hexagonal pyramidal geometry to three Li and four Ga atoms. The Ga–Ga bond length is 2.65 Å. In the tenth Ga site, Ga is bonded in a 5-coordinate geometry to one Li and four Ga atoms.

36 MATERIALS SCIENCE↗