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At least 1,081 records · Page 60
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DOE OSTI2020

Materials Data on CuGeO3 by Materials Project

CuGeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.11 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.64 Å. Ge4+ is bonded to five O2- atoms to form corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.80–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2C by Materials Project

Fe2C crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one Fe2C sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded in a distorted trigonal planar geometry to three equivalent C4- atoms. All Fe–C bond lengths are 2.14 Å. C4- is bonded in a hexagonal planar geometry to six equivalent Fe2+ atoms.

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DOE OSTI2020

Materials Data on Hg3As by Materials Project

Hg3As crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Hg3As sheets oriented in the (0, 0, 1) direction. Hg1+ is bonded in a distorted hexagonal planar geometry to four equivalent Hg1+ and two equivalent As3- atoms. All Hg–Hg bond lengths are 3.06 Å. Both Hg–As bond lengths are 3.06 Å. As3- is bonded in a hexagonal planar geometry to six equivalent Hg1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg5 by Materials Project

SrMg5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sr is bonded in a distorted hexagonal planar geometry to eighteen Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.57–4.02 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Sr and eight Mg atoms to form a mixture of distorted edge, face, and corner-sharing MgSr4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Sr and six Mg atoms. Both Mg–Mg bond lengths are 3.10 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Sr and six Mg atoms. Both Mg–Mg bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded to four equivalent Sr and eight Mg atoms to form a mixture of distorted edge, face, and corner-sharing MgSr4Mg8 cuboctahedra.

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DOE OSTI2020

Materials Data on BaNi9As5 by Materials Project

BaNi9As5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six equivalent As3- atoms. All Ba–As bond lengths are 3.48 Å. There are two inequivalent Ni+1.44+ sites. In the first Ni+1.44+ site, Ni+1.44+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.37–2.44 Å. In the second Ni+1.44+ site, Ni+1.44+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.59 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and six Ni+1.44+ atoms. In the second As3- site, As3- is bonded in a distorted q6 geometry to nine Ni+1.44+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCo3Cu2 by Materials Project

HoCo3Cu2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded in a distorted hexagonal planar geometry to twelve equivalent Co and six equivalent Cu atoms. All Ho–Co bond lengths are 3.18 Å. All Ho–Cu bond lengths are 2.82 Å. Co is bonded to four equivalent Ho, four equivalent Co, and four equivalent Cu atoms to form CoHo4Co4Cu4 cuboctahedra that share corners with eight equivalent CuHo3Co6 cuboctahedra, corners with sixteen equivalent CoHo4Co4Cu4 cuboctahedra, edges with eight equivalent CuHo3Co6 cuboctahedra, edges with ten equivalent CoHo4Co4Cu4 cuboctahedra, faces with four equivalent CuHo3Co6 cuboctahedra, and faces with ten equivalent CoHo4Co4Cu4 cuboctahedra. All Co–Co bond lengths are 2.44 Å. All Co–Cu bond lengths are 2.47 Å. Cu is bonded to three equivalent Ho and six equivalent Co atoms to form distorted CuHo3Co6 cuboctahedra that share corners with twelve equivalent CoHo4Co4Cu4 cuboctahedra, corners with fifteen equivalent CuHo3Co6 cuboctahedra, edges with twelve equivalent CoHo4Co4Cu4 cuboctahedra, faces with five equivalent CuHo3Co6 cuboctahedra, and faces with six equivalent CoHo4Co4Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCo3Ni2 by Materials Project

ErCo3Ni2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded in a distorted hexagonal planar geometry to twelve equivalent Co and six equivalent Ni atoms. All Er–Co bond lengths are 3.14 Å. All Er–Ni bond lengths are 2.78 Å. Co is bonded to four equivalent Er, four equivalent Co, and four equivalent Ni atoms to form CoEr4Co4Ni4 cuboctahedra that share corners with eight equivalent NiEr3Co6 cuboctahedra, corners with sixteen equivalent CoEr4Co4Ni4 cuboctahedra, edges with eight equivalent NiEr3Co6 cuboctahedra, edges with ten equivalent CoEr4Co4Ni4 cuboctahedra, faces with four equivalent NiEr3Co6 cuboctahedra, and faces with ten equivalent CoEr4Co4Ni4 cuboctahedra. All Co–Co bond lengths are 2.41 Å. All Co–Ni bond lengths are 2.45 Å. Ni is bonded to three equivalent Er and six equivalent Co atoms to form distorted NiEr3Co6 cuboctahedra that share corners with twelve equivalent CoEr4Co4Ni4 cuboctahedra, corners with fifteen equivalent NiEr3Co6 cuboctahedra, edges with twelve equivalent CoEr4Co4Ni4 cuboctahedra, faces with five equivalent NiEr3Co6 cuboctahedra, and faces with six equivalent CoEr4Co4Ni4 cuboctahedra.

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Materials Data on ThFe3Co2 by Materials Project

ThFe3Co2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a distorted hexagonal planar geometry to twelve equivalent Fe and six equivalent Co atoms. All Th–Fe bond lengths are 3.17 Å. All Th–Co bond lengths are 2.83 Å. Fe is bonded to four equivalent Th, four equivalent Fe, and four equivalent Co atoms to form FeTh4Fe4Co4 cuboctahedra that share corners with eight equivalent CoTh3Fe6 cuboctahedra, corners with sixteen equivalent FeTh4Fe4Co4 cuboctahedra, edges with eight equivalent CoTh3Fe6 cuboctahedra, edges with ten equivalent FeTh4Fe4Co4 cuboctahedra, faces with four equivalent CoTh3Fe6 cuboctahedra, and faces with ten equivalent FeTh4Fe4Co4 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. All Fe–Co bond lengths are 2.46 Å. Co is bonded to three equivalent Th and six equivalent Fe atoms to form distorted CoTh3Fe6 cuboctahedra that share corners with twelve equivalent FeTh4Fe4Co4 cuboctahedra, corners with fifteen equivalent CoTh3Fe6 cuboctahedra, edges with twelve equivalent FeTh4Fe4Co4 cuboctahedra, faces with five equivalent CoTh3Fe6 cuboctahedra, and faces with six equivalent FeTh4Fe4Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCo3Ni2 by Materials Project

HoCo3Ni2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded in a distorted hexagonal planar geometry to twelve equivalent Co and six equivalent Ni atoms. All Ho–Co bond lengths are 3.14 Å. All Ho–Ni bond lengths are 2.79 Å. Co is bonded to four equivalent Ho, four equivalent Co, and four equivalent Ni atoms to form CoHo4Co4Ni4 cuboctahedra that share corners with eight equivalent NiHo3Co6 cuboctahedra, corners with sixteen equivalent CoHo4Co4Ni4 cuboctahedra, edges with eight equivalent NiHo3Co6 cuboctahedra, edges with ten equivalent CoHo4Co4Ni4 cuboctahedra, faces with four equivalent NiHo3Co6 cuboctahedra, and faces with ten equivalent CoHo4Co4Ni4 cuboctahedra. All Co–Co bond lengths are 2.42 Å. All Co–Ni bond lengths are 2.45 Å. Ni is bonded to three equivalent Ho and six equivalent Co atoms to form distorted NiHo3Co6 cuboctahedra that share corners with twelve equivalent CoHo4Co4Ni4 cuboctahedra, corners with fifteen equivalent NiHo3Co6 cuboctahedra, edges with twelve equivalent CoHo4Co4Ni4 cuboctahedra, faces with five equivalent NiHo3Co6 cuboctahedra, and faces with six equivalent CoHo4Co4Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiC6N9Cl by Materials Project

LiC6N9Cl crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted hexagonal planar geometry to four N+2.56- and two equivalent Cl1- atoms. There are two shorter (2.34 Å) and two longer (2.45 Å) Li–N bond lengths. There are one shorter (2.41 Å) and one longer (2.45 Å) Li–Cl bond lengths. There are three inequivalent C+3.83+ sites. In the first C+3.83+ site, C+3.83+ is bonded in a trigonal planar geometry to three N+2.56- atoms. There are a spread of C–N bond distances ranging from 1.34–1.36 Å. In the second C+3.83+ site, C+3.83+ is bonded in a trigonal planar geometry to three N+2.56- atoms. There is two shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. In the third C+3.83+ site, C+3.83+ is bonded in a trigonal planar geometry to three N+2.56- atoms. There is one shorter (1.34 Å) and two longer (1.36 Å) C–N bond length. There are five inequivalent N+2.56- sites. In the first N+2.56- site, N+2.56- is bonded in a 2-coordinate geometry to one Li1+ and two C+3.83+ atoms. In the second N+2.56- site, N+2.56- is bonded in a bent 120 degrees geometry to two C+3.83+ atoms. In the third N+2.56- site, N+2.56- is bonded in a bent 120 degrees geometry to two C+3.83+ atoms. In the fourth N+2.56- site, N+2.56- is bonded in a bent 120 degrees geometry to two equivalent C+3.83+ atoms. In the fifth N+2.56- site, N+2.56- is bonded in a 3-coordinate geometry to one Li1+ and two C+3.83+ atoms. Cl1- is bonded in a 2-coordinate geometry to two equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCu2Ni3 by Materials Project

YbNi3Cu2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Yb is bonded in a distorted hexagonal planar geometry to twelve Ni and six equivalent Cu atoms. There are four shorter (3.13 Å) and eight longer (3.14 Å) Yb–Ni bond lengths. There are four shorter (2.80 Å) and two longer (2.81 Å) Yb–Cu bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Yb, four equivalent Ni, and four equivalent Cu atoms to form a mixture of corner, edge, and face-sharing NiYb4Cu4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. All Ni–Cu bond lengths are 2.43 Å. In the second Ni site, Ni is bonded to four equivalent Yb, four Ni, and four equivalent Cu atoms to form a mixture of corner, edge, and face-sharing NiYb4Cu4Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.42 Å. All Ni–Cu bond lengths are 2.43 Å. Cu is bonded in a 12-coordinate geometry to three equivalent Yb and six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSnPO4 by Materials Project

LiSnPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–1.94 Å. Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.12–2.35 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdPbO2 by Materials Project

PbPdO2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.38 Å. O2- is bonded to two equivalent Pd2+ and two equivalent Pb2+ atoms to form a mixture of corner and edge-sharing OPd2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Cl2O by Materials Project

Cu2OCl2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Cu–O bond lengths are 1.99 Å. Both Cu–Cl bond lengths are 2.24 Å. O2- is bonded to four equivalent Cu2+ atoms to form corner-sharing OCu4 tetrahedra. Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd2Cl2O by Materials Project

Pd2OCl2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Pd–O bond lengths are 2.05 Å. Both Pd–Cl bond lengths are 2.35 Å. O2- is bonded to four equivalent Pd2+ atoms to form corner-sharing OPd4 tetrahedra. Cl1- is bonded in an L-shaped geometry to two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(AuF4)2 by Materials Project

Cd(AuF4)2 crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Au3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Au–F bond lengths are 1.97 Å. Cd2+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Cd–F bond lengths are 2.37 Å. F1- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiBrO by Materials Project

NiOBr crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ni3+ is bonded in a square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Ni–O bond lengths are 1.94 Å. Both Ni–Br bond lengths are 3.33 Å. O2- is bonded in a square co-planar geometry to four equivalent Ni3+ atoms. Br1- is bonded to two equivalent Ni3+ and four equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing BrNi2Br4 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.72 Å) and two longer (2.76 Å) Br–Br bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2La4O7 by Materials Project

K2La4O7 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 3.29 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to four O2- atoms to form LaO4 trigonal pyramids that share corners with six equivalent LaO6 octahedra and a cornercorner with one LaO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 63°. There are one shorter (2.15 Å) and three longer (2.33 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent LaO4 trigonal pyramids and edges with three equivalent LaO6 octahedra. All La–O bond lengths are 2.45 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three La3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent La3+ atoms.

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