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At least 343 records · Page 19
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DOE OSTI2020

Materials Data on Be(FeO2)2 by Materials Project

BeFe2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.56 Å) Be–O bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Fe–O bond distances ranging from 2.05–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to one Be2+ and three Fe3+ atoms to form distorted corner-sharing OBeFe3 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+ and three Fe3+ atoms.

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Materials Data on EuMgNi by Materials Project

MgEuNi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Mg is bonded in a trigonal planar geometry to three equivalent Ni atoms. All Mg–Ni bond lengths are 2.56 Å. Eu is bonded in a 4-coordinate geometry to four equivalent Ni atoms. There are three shorter (3.06 Å) and one longer (3.24 Å) Eu–Ni bond lengths. Ni is bonded in a 7-coordinate geometry to three equivalent Mg and four equivalent Eu atoms.

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Materials Data on Th(NiH)2 by Materials Project

Th(NiH)2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a hexagonal planar geometry to six equivalent H atoms. All Th–H bond lengths are 2.50 Å. Ni is bonded in a linear geometry to two equivalent H atoms. Both Ni–H bond lengths are 1.77 Å. H is bonded to three equivalent Th and two equivalent Ni atoms to form a mixture of edge and corner-sharing HTh3Ni2 trigonal bipyramids.

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Materials Data on LiAlSiH2O5 by Materials Project

LiAlSiH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.96 Å. Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.70–1.97 Å. Si4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.60–1.75 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Al3+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom.

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Materials Data on Na2LiN by Materials Project

Na2LiN crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Na1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Na–N bond lengths are 2.59 Å. Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.94 Å. N3- is bonded to six equivalent Na1+ and two equivalent Li1+ atoms to form a mixture of distorted corner and edge-sharing NNa6Li2 hexagonal bipyramids.

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Materials Data on K(MoS)3 by Materials Project

K(MoS)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K is bonded in a trigonal planar geometry to three equivalent S atoms. All K–S bond lengths are 3.11 Å. Mo is bonded in a distorted see-saw-like geometry to four equivalent S atoms. There are a spread of Mo–S bond distances ranging from 2.49–2.60 Å. S is bonded in a 5-coordinate geometry to one K and four equivalent Mo atoms.

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Materials Data on NaIn(MoSe)6 by Materials Project

NaIn(MoSe)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Na is bonded in a trigonal planar geometry to three equivalent Se atoms. All Na–Se bond lengths are 2.96 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are a spread of Mo–Mo bond distances ranging from 2.67–2.74 Å. There are a spread of Mo–Se bond distances ranging from 2.63–2.71 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. Both Mo–Mo bond lengths are 2.67 Å. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. In is bonded in a trigonal planar geometry to three equivalent Se atoms. All In–Se bond lengths are 3.01 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to one Na and four Mo atoms. In the second Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom.

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Materials Data on LiIn(MoSe)6 by Materials Project

LiIn(MoSe)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to three equivalent Se atoms. All Li–Se bond lengths are 2.80 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are a spread of Mo–Mo bond distances ranging from 2.67–2.75 Å. There are a spread of Mo–Se bond distances ranging from 2.63–2.70 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. Both Mo–Mo bond lengths are 2.68 Å. There are a spread of Mo–Se bond distances ranging from 2.61–2.73 Å. In is bonded in a trigonal planar geometry to three equivalent Se atoms. All In–Se bond lengths are 2.94 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to one Li and four Mo atoms. In the second Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom.

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Materials Data on LiNbO3 by Materials Project

LiNbO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.00 Å. Nb5+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Nb–O bond lengths are 2.01 Å. O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Nb5+ atoms.

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Materials Data on LiTa2CuO6 by Materials Project

LiTa2CuO6 is Hydrophilite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.00 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are three shorter (2.00 Å) and three longer (2.02 Å) Ta–O bond lengths. Cu1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ta5+ atoms.

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Materials Data on LiOsO3 by Materials Project

LiOsO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 1.93 Å. Os5+ is bonded to six equivalent O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Os–O bond lengths are 1.96 Å. O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Os5+ atoms.

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Materials Data on LiIn(TeMo)6 by Materials Project

LiIn(MoTe)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to three equivalent Te atoms. All Li–Te bond lengths are 3.02 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.67–2.78 Å. There are a spread of Mo–Te bond distances ranging from 2.84–2.88 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. Both Mo–Mo bond lengths are 2.68 Å. There are a spread of Mo–Te bond distances ranging from 2.81–2.90 Å. In is bonded in a trigonal planar geometry to three equivalent Te atoms. All In–Te bond lengths are 3.13 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a distorted single-bond geometry to one Li and four Mo atoms. In the second Te site, Te is bonded in a 1-coordinate geometry to four Mo and one In atom.

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Materials Data on KSbO3 by Materials Project

KSbO3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. K1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.68 Å. Sb5+ is bonded to six equivalent O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms.

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Materials Data on SnPbO3 by Materials Project

PbSnO3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pb2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.63 Å. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Sn–O bond lengths are 2.09 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two equivalent Sn4+ atoms.

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Materials Data on NaTaO3 by Materials Project

NaTaO3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Na1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.65 Å. Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ta–O bond lengths are 2.00 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ta5+ atoms.

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Materials Data on CaSnS3 by Materials Project

CaSnS3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded in a hexagonal planar geometry to six equivalent S2- atoms. All Ca–S bond lengths are 3.36 Å. Sn4+ is bonded to six equivalent S2- atoms to form face-sharing SnS6 octahedra. All Sn–S bond lengths are 2.55 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms.

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Materials Data on TbHg2 by Materials Project

TbHg2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one TbHg2 sheet oriented in the (0, 0, 1) direction. Tb is bonded in a distorted hexagonal planar geometry to six equivalent Hg atoms. All Tb–Hg bond lengths are 3.11 Å. Hg is bonded in a distorted trigonal planar geometry to three equivalent Tb atoms.

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DOE OSTI2020

Materials Data on SmHg2 by Materials Project

SmHg2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one SmHg2 sheet oriented in the (0, 0, 1) direction. Sm is bonded in a distorted hexagonal planar geometry to six equivalent Hg atoms. All Sm–Hg bond lengths are 3.15 Å. Hg is bonded in a distorted trigonal planar geometry to three equivalent Sm atoms.

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