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At least 793 records · Page 44
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DOE OSTI2020

Materials Data on PrGeBO5 by Materials Project

PrBGeO5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.73 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pr3+, one B3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pr3+, one B3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSF by Materials Project

YSF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent F1- atoms. There are four shorter (2.82 Å) and one longer (2.85 Å) Y–S bond lengths. All Y–F bond lengths are 2.47 Å. S2- is bonded in a 5-coordinate geometry to five equivalent Y3+ atoms. F1- is bonded to four equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing FY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeScSi by Materials Project

CeScSi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 5-coordinate geometry to five equivalent Si atoms. There are four shorter (3.13 Å) and one longer (3.15 Å) Ce–Si bond lengths. Sc is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Sc–Si bond lengths are 2.88 Å. Si is bonded in a 9-coordinate geometry to five equivalent Ce and four equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Sb4 by Materials Project

Ba5Sb4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of face and corner-sharing BaSb6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ba–Sb bond distances ranging from 3.57–3.71 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of distorted edge, face, and corner-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Ba–Sb bond distances ranging from 3.52–3.89 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded to seven Ba2+ atoms to form a mixture of distorted edge and corner-sharing SbBa7 pentagonal bipyramids. In the second Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb+2.50- atom. The Sb–Sb bond length is 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSi6 by Materials Project

SrSi6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to eighteen Si atoms. There are a spread of Sr–Si bond distances ranging from 3.17–3.55 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three equivalent Sr and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.45 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three equivalent Sr and four Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three equivalent Sr and four Si atoms. Both Si–Si bond lengths are 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KV(CuSe2)2 by Materials Project

KV(CuSe2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.43–3.88 Å. V5+ is bonded to four Se2- atoms to form VSe4 tetrahedra that share edges with four CuSe4 tetrahedra. There are a spread of V–Se bond distances ranging from 2.31–2.38 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with two equivalent VSe4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with two equivalent VSe4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.42 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+, one V5+, and two Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, one V5+, and three Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent K1+, one V5+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCu4Se3 by Materials Project

KCu4Se3 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.44 Å. Cu+1.25+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.56 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Cu+1.25+ atoms. In the second Se2- site, Se2- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5(ReO6)2 by Materials Project

Tm5(ReO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent TmO6 octahedra, an edgeedge with one TmO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Tm–O bond distances ranging from 2.24–2.39 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.47 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent TmO7 pentagonal bipyramids, and edges with two equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.16 Å) and four longer (2.29 Å) Tm–O bond lengths. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent TmO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are four shorter (1.97 Å) and two longer (2.09 Å) Re–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tm3+ and one Re+4.50+ atom to form distorted OTm3Re tetrahedra that share corners with ten OTm4 tetrahedra, a cornercorner with one OTm2Re2 trigonal pyramid, edges with three OTm4 tetrahedra, and edges with two equivalent OTm2Re2 trigonal pyramids. In the second O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with ten OTm4 tetrahedra, corners with three equivalent OTm2Re2 trigonal pyramids, and edges with four OTm4 tetrahedra. In the third O2- site, O2- is bonded to two Tm3+ and two equivalent Re+4.50+ atoms to form distorted OTm2Re2 trigonal pyramids that share corners with eight OTm4 tetrahedra, edges with four equivalent OTm3Re tetrahedra, and an edgeedge with one OTm2Re2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two equivalent Re+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sr3GaP4 by Materials Project

Na3Sr3GaP4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with two equivalent GaP4 tetrahedra, corners with eight equivalent NaP4 trigonal pyramids, and an edgeedge with one GaP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.89–3.26 Å. Sr2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sr–P bond distances ranging from 3.13–3.48 Å. Ga3+ is bonded to four P3- atoms to form GaP4 tetrahedra that share corners with six equivalent NaP4 trigonal pyramids and edges with three equivalent NaP4 trigonal pyramids. There are three shorter (2.44 Å) and one longer (2.52 Å) Ga–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 10-coordinate geometry to three equivalent Na1+, six equivalent Sr2+, and one Ga3+ atom. In the second P3- site, P3- is bonded in a 8-coordinate geometry to three equivalent Na1+, four equivalent Sr2+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sr3GaAs4 by Materials Project

Na3Sr3GaAs4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Na1+ is bonded to four As3- atoms to form distorted NaAs4 trigonal pyramids that share corners with two equivalent GaAs4 tetrahedra, corners with eight equivalent NaAs4 trigonal pyramids, and an edgeedge with one GaAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.95–3.33 Å. Sr2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Sr–As bond distances ranging from 3.22–3.58 Å. Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with six equivalent NaAs4 trigonal pyramids and edges with three equivalent NaAs4 trigonal pyramids. There are three shorter (2.53 Å) and one longer (2.62 Å) Ga–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to three equivalent Na1+, four equivalent Sr2+, and one Ga3+ atom. In the second As3- site, As3- is bonded in a 10-coordinate geometry to three equivalent Na1+, six equivalent Sr2+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YGeAu by Materials Project

YAuGe crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ge atoms. There are three shorter (3.03 Å) and three longer (3.34 Å) Y–Au bond lengths. There are three shorter (3.00 Å) and three longer (3.37 Å) Y–Ge bond lengths. Au is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Ge atoms. There are three shorter (2.65 Å) and one longer (3.10 Å) Au–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ir by Materials Project

Ir is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ir is bonded to twelve equivalent Ir atoms to form a mixture of edge, corner, and face-sharing IrIr12 cuboctahedra. All Ir–Ir bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnB4 by Materials Project

MnB4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Mn is bonded to twelve equivalent B atoms to form a mixture of edge and face-sharing MnB12 cuboctahedra. There are four shorter (2.06 Å) and eight longer (2.19 Å) Mn–B bond lengths. B is bonded in a 7-coordinate geometry to three equivalent Mn and four equivalent B atoms. There are a spread of B–B bond distances ranging from 1.71–1.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAgC2 by Materials Project

CsAgC2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight C1- atoms. All Cs–C bond lengths are 3.54 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight C1- atoms. All Cs–C bond lengths are 3.54 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two C1- atoms. Both Ag–C bond lengths are 2.04 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two C1- atoms. Both Ag–C bond lengths are 2.04 Å. There are four inequivalent C1- sites. In the first C1- site, C1- is bonded in a distorted linear geometry to four Cs1+, one Ag1+, and one C1- atom. The C–C bond length is 1.25 Å. In the second C1- site, C1- is bonded in a distorted linear geometry to four Cs1+, one Ag1+, and one C1- atom. The C–C bond length is 1.25 Å. In the third C1- site, C1- is bonded in a distorted linear geometry to four Cs1+, one Ag1+, and one C1- atom. In the fourth C1- site, C1- is bonded in a distorted linear geometry to four Cs1+, one Ag1+, and one C1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAgC2 by Materials Project

KAgC2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to eight equivalent C1- atoms to form a mixture of edge and face-sharing KC8 hexagonal bipyramids. All K–C bond lengths are 3.13 Å. Ag1+ is bonded in a linear geometry to two equivalent C1- atoms. Both Ag–C bond lengths are 2.05 Å. C1- is bonded in a distorted linear geometry to four equivalent K1+, one Ag1+, and one C1- atom. The C–C bond length is 1.25 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYbAlF6 by Materials Project

LiYbAlF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent YbF6 octahedra and edges with three equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Li–F bond lengths are 2.03 Å. Yb2+ is bonded to six equivalent F1- atoms to form YbF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. All Yb–F bond lengths are 2.26 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent YbF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Al–F bond lengths are 1.83 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Yb2+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTeAs by Materials Project

UAsTe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U5+ is bonded in a 9-coordinate geometry to four equivalent As3- and five equivalent Te2- atoms. All U–As bond lengths are 3.01 Å. There are four shorter (3.12 Å) and one longer (3.41 Å) U–Te bond lengths. As3- is bonded in a 8-coordinate geometry to four equivalent U5+ and four equivalent As3- atoms. All As–As bond lengths are 2.92 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent U5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2As by Materials Project

Ca2As crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted square co-planar geometry to four equivalent As atoms. All Ca–As bond lengths are 3.13 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five equivalent As atoms. There are one shorter (2.96 Å) and four longer (3.31 Å) Ca–As bond lengths. As is bonded in a 9-coordinate geometry to nine Ca atoms.

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