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At least 1,657 records · Page 92
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DOE OSTI2020

Materials Data on Tl2CuO4 by Materials Project

CuTl2O4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. Tl3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.66 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cu2+ and four equivalent Tl3+ atoms to form distorted OTl4Cu2 octahedra that share corners with two equivalent OTl4Cu2 octahedra, corners with twelve equivalent OTl4 tetrahedra, edges with two equivalent OTl4Cu2 octahedra, edges with two equivalent OTl4 tetrahedra, and faces with four equivalent OTl4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Tl3+ atoms to form OTl4 tetrahedra that share corners with twelve equivalent OTl4Cu2 octahedra, corners with four equivalent OTl4 tetrahedra, edges with two equivalent OTl4Cu2 octahedra, and edges with four equivalent OTl4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–70°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VPbO2 by Materials Project

VPbO2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. V2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.09 Å) and two longer (2.17 Å) V–O bond lengths. Pb2+ is bonded to six equivalent O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.56–2.66 Å. O2- is bonded in a 5-coordinate geometry to two equivalent V2+ and three equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2MgS4 by Materials Project

MgYb2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a distorted square co-planar geometry to four equivalent S2- atoms. All Mg–S bond lengths are 2.53 Å. Yb3+ is bonded to eight equivalent S2- atoms to form a mixture of distorted edge, face, and corner-sharing YbS8 hexagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.85–2.93 Å. S2- is bonded in a 5-coordinate geometry to one Mg2+ and four equivalent Yb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Si7Ni16 by Materials Project

Sc6Ni16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc2+ is bonded in a distorted square co-planar geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.90 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.51 Å) Ni–Si bond lengths. In the second Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.33 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight equivalent Ni1+ atoms. In the second Si4- site, Si4- is bonded to four equivalent Sc2+ and eight Ni1+ atoms to form a mixture of face and corner-sharing SiSc4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6Si7Ni16 by Materials Project

Mg6Ni16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a distorted square co-planar geometry to four equivalent Si4- atoms. All Mg–Si bond lengths are 2.87 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.50 Å) Ni–Si bond lengths. In the second Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.30 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight equivalent Ni1+ atoms. In the second Si4- site, Si4- is bonded to four equivalent Mg2+ and eight Ni1+ atoms to form a mixture of face and corner-sharing SiMg4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMgSn by Materials Project

MgErSn crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Sn atoms. All Mg–Sn bond lengths are 3.08 Å. Er is bonded to five equivalent Sn atoms to form a mixture of distorted corner and edge-sharing ErSn5 square pyramids. There are one shorter (3.10 Å) and four longer (3.13 Å) Er–Sn bond lengths. Sn is bonded in a 9-coordinate geometry to four equivalent Mg and five equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyMgSn by Materials Project

MgDySn crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Sn atoms. All Mg–Sn bond lengths are 3.08 Å. Dy is bonded to five equivalent Sn atoms to form a mixture of distorted edge and corner-sharing DySn5 square pyramids. There are one shorter (3.14 Å) and four longer (3.15 Å) Dy–Sn bond lengths. Sn is bonded in a 9-coordinate geometry to four equivalent Mg and five equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoMgSn by Materials Project

MgHoSn crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Sn atoms. All Mg–Sn bond lengths are 3.08 Å. Ho is bonded to five equivalent Sn atoms to form a mixture of distorted corner and edge-sharing HoSn5 square pyramids. There are one shorter (3.12 Å) and four longer (3.14 Å) Ho–Sn bond lengths. Sn is bonded in a 9-coordinate geometry to four equivalent Mg and five equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrNdSb by Materials Project

NdPrSb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Nd–Sb bond lengths are 3.36 Å. Pr is bonded to five equivalent Sb atoms to form a mixture of distorted edge and corner-sharing PrSb5 trigonal bipyramids. There are one shorter (3.27 Å) and four longer (3.34 Å) Pr–Sb bond lengths. Sb is bonded in a 9-coordinate geometry to four equivalent Nd and five equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMgSn by Materials Project

MgTmSn crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Sn atoms. All Mg–Sn bond lengths are 3.07 Å. Tm is bonded to five equivalent Sn atoms to form a mixture of distorted edge and corner-sharing TmSn5 square pyramids. There are one shorter (3.08 Å) and four longer (3.13 Å) Tm–Sn bond lengths. Sn is bonded in a 9-coordinate geometry to four equivalent Mg and five equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3N2 by Materials Project

Si3N2 is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one Si3N2 cluster. Si+1.33+ is bonded in a bent 120 degrees geometry to two equivalent N2- atoms. Both Si–N bond lengths are 1.76 Å. N2- is bonded in a trigonal planar geometry to three equivalent Si+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(BC)2 by Materials Project

MgB2C2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted hexagonal planar geometry to six C4- atoms. There are a spread of Mg–C bond distances ranging from 2.43–2.50 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of Mg–C bond distances ranging from 2.26–2.51 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. There are a spread of B–C bond distances ranging from 1.56–1.60 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. All B–C bond lengths are 1.58 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. All B–C bond lengths are 1.59 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal planar geometry to four Mg2+ and three B3+ atoms. In the second C4- site, C4- is bonded in a distorted trigonal planar geometry to three Mg2+ and three B3+ atoms. In the third C4- site, C4- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and three B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2MgCu2 by Materials Project

Y2Cu2Mg crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Cu atoms. All Mg–Cu bond lengths are 3.05 Å. Y is bonded in a 6-coordinate geometry to six equivalent Cu atoms. There are two shorter (2.91 Å) and four longer (2.93 Å) Y–Cu bond lengths. Cu is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Y, and one Cu atom. The Cu–Cu bond length is 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2O3 by Materials Project

Ag2O3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ag3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.00–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ag3+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ag3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(YSi)2 by Materials Project

Li(YSi)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Li–Si bond lengths are 2.86 Å. Y is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are two shorter (2.93 Å) and four longer (3.02 Å) Y–Si bond lengths. Si is bonded in a 9-coordinate geometry to two equivalent Li, six equivalent Y, and one Si atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2MgNi2 by Materials Project

MgY2Ni2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.93 Å. Y is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.85 Å) and four longer (2.88 Å) Y–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Y, and one Ni atom. The Ni–Ni bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2MgCu2 by Materials Project

MgDy2Cu2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Cu atoms. All Mg–Cu bond lengths are 3.08 Å. Dy is bonded in a 6-coordinate geometry to six equivalent Cu atoms. There are two shorter (2.91 Å) and four longer (2.92 Å) Dy–Cu bond lengths. Cu is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Dy, and one Cu atom. The Cu–Cu bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(NdSi)2 by Materials Project

Li(NdSi)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Li–Si bond lengths are 3.00 Å. Nd is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are two shorter (3.03 Å) and four longer (3.11 Å) Nd–Si bond lengths. Si is bonded in a 9-coordinate geometry to two equivalent Li, six equivalent Nd, and one Si atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗