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DOE OSTI2020

Materials Data on Yb2AlSi2 by Materials Project

Yb2AlSi2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Yb+2.50+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.01 Å) and four longer (3.08 Å) Yb–Si bond lengths. Al3+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Al–Si bond lengths are 2.70 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Yb+2.50+, two equivalent Al3+, and one Si4- atom. The Si–Si bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2AlSi2 by Materials Project

AlSc2Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc+2.50+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.73 Å) and four longer (2.84 Å) Sc–Si bond lengths. Al3+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Al–Si bond lengths are 2.61 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Sc+2.50+, two equivalent Al3+, and one Si4- atom. The Si–Si bond length is 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrO by Materials Project

CrO crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are one shorter (2.06 Å) and three longer (2.07 Å) Cr–O bond lengths. O2- is bonded to four equivalent Cr2+ atoms to form a mixture of distorted corner and edge-sharing OCr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdTe by Materials Project

CdTe crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Cd2+ is bonded in a distorted square co-planar geometry to four equivalent Te2- atoms. All Cd–Te bond lengths are 3.10 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlHg3(OF3)2 by Materials Project

Hg3Al(OF3)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hg is bonded in a distorted square co-planar geometry to two equivalent O and two equivalent F atoms. Both Hg–O bond lengths are 2.18 Å. Both Hg–F bond lengths are 2.55 Å. Al is bonded in an octahedral geometry to six equivalent F atoms. All Al–F bond lengths are 1.82 Å. O is bonded in a trigonal planar geometry to three equivalent Hg atoms. F is bonded in a distorted single-bond geometry to one Hg and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlSb by Materials Project

AlSb crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Al3+ is bonded in a distorted square co-planar geometry to four equivalent Sb3- atoms. All Al–Sb bond lengths are 2.83 Å. Sb3- is bonded in a 4-coordinate geometry to four equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePd5 by Materials Project

CePd5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to eighteen Pd atoms. There are six shorter (3.08 Å) and twelve longer (3.50 Å) Ce–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ce and eight Pd atoms to form a mixture of corner, edge, and face-sharing PdCe4Pd8 cuboctahedra. There are four shorter (2.67 Å) and four longer (2.74 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent Ce and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAg5 by Materials Project

SrAg5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sr is bonded in a distorted hexagonal planar geometry to eighteen Ag atoms. There are six shorter (3.33 Å) and twelve longer (3.72 Å) Sr–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to three equivalent Sr and six equivalent Ag atoms. All Ag–Ag bond lengths are 2.88 Å. In the second Ag site, Ag is bonded to four equivalent Sr and eight Ag atoms to form a mixture of edge, face, and corner-sharing AgSr4Ag8 cuboctahedra. All Ag–Ag bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGaSnH by Materials Project

SrGaSnH crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Sr is bonded in a distorted trigonal planar geometry to three equivalent Sn and three equivalent H atoms. All Sr–Sn bond lengths are 3.49 Å. All Sr–H bond lengths are 2.61 Å. Ga is bonded in a distorted single-bond geometry to three equivalent Sn and one H atom. All Ga–Sn bond lengths are 2.70 Å. The Ga–H bond length is 1.75 Å. Sn is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Ga atoms. H is bonded to three equivalent Sr and one Ga atom to form corner-sharing HSr3Ga trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeSiO4 by Materials Project

LiFeSiO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.90 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.90 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.84 Å) and three longer (1.91 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.83 Å) and three longer (1.91 Å) Fe–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Fe3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Fe3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPd5 by Materials Project

CaPd5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ca is bonded in a distorted hexagonal planar geometry to eighteen Pd atoms. There are six shorter (3.09 Å) and twelve longer (3.49 Å) Ca–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent Ca and six equivalent Pd atoms. All Pd–Pd bond lengths are 2.73 Å. In the second Pd site, Pd is bonded to four equivalent Ca and eight Pd atoms to form a mixture of face, edge, and corner-sharing PdCa4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGaGeH by Materials Project

SrGaGeH crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Sr is bonded in a distorted trigonal planar geometry to three equivalent Ge and three equivalent H atoms. All Sr–Ge bond lengths are 3.29 Å. All Sr–H bond lengths are 2.50 Å. Ga is bonded in a distorted single-bond geometry to three equivalent Ge and one H atom. All Ga–Ge bond lengths are 2.53 Å. The Ga–H bond length is 1.77 Å. Ge is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Ga atoms. H is bonded to three equivalent Sr and one Ga atom to form distorted corner-sharing HSr3Ga trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGaSiH by Materials Project

SrGaSiH crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Sr2+ is bonded in a distorted trigonal planar geometry to three equivalent Si4- and three equivalent H1- atoms. All Sr–Si bond lengths are 3.28 Å. All Sr–H bond lengths are 2.47 Å. Ga3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one H1- atom. All Ga–Si bond lengths are 2.48 Å. The Ga–H bond length is 1.78 Å. Si4- is bonded in a 6-coordinate geometry to three equivalent Sr2+ and three equivalent Ga3+ atoms. H1- is bonded to three equivalent Sr2+ and one Ga3+ atom to form distorted corner-sharing HSr3Ga trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCoPt2 by Materials Project

CrCoPt2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr2+ is bonded in a distorted hexagonal planar geometry to three equivalent Co2+ and three equivalent Pt2- atoms. All Cr–Co bond lengths are 2.46 Å. All Cr–Pt bond lengths are 2.63 Å. Co2+ is bonded in a distorted hexagonal planar geometry to three equivalent Cr2+ and three equivalent Pt2- atoms. All Co–Pt bond lengths are 2.68 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Cr2+ and three equivalent Pt2- atoms. All Pt–Pt bond lengths are 2.94 Å. In the second Pt2- site, Pt2- is bonded to three equivalent Co2+ and nine Pt2- atoms to form a mixture of distorted face, edge, and corner-sharing PtCo3Pt9 cuboctahedra. All Pt–Pt bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Fe2B4SO16 by Materials Project

Na6Fe2B4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. Fe is bonded in an octahedral geometry to six equivalent O atoms. All Fe–O bond lengths are 2.02 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. S is bonded in a tetrahedral geometry to four equivalent O atoms. All S–O bond lengths are 1.50 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Na and one S atom to form distorted edge-sharing ONa3S trigonal pyramids. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na, one Fe, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSn2Pd3 by Materials Project

NaPd3Sn2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Na is bonded in a distorted hexagonal planar geometry to six Pd atoms. All Na–Pd bond lengths are 3.00 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Na and four equivalent Sn atoms. There are two shorter (2.74 Å) and two longer (2.75 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Na and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.74 Å. Sn is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCu5 by Materials Project

TbCu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.89 Å) and twelve longer (3.24 Å) Tb–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Tb and eight Cu atoms to form a mixture of edge, corner, and face-sharing CuTb4Cu8 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.52 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Tb and nine Cu atoms. All Cu–Cu bond lengths are 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmNi5 by Materials Project

TmNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tm is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.79 Å) and twelve longer (3.12 Å) Tm–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tm and nine Ni atoms. There are six shorter (2.42 Å) and three longer (2.79 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Tm and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiTm4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.41 Å.

36 MATERIALS SCIENCE↗