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At least 199 records · Page 11
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DOE OSTI2020

Materials Data on VBO3 by Materials Project

VBO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. V3+ is bonded to six equivalent O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All V–O bond lengths are 2.07 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent V3+ and one B3+ atom.

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DOE OSTI2020

Materials Data on FeCO3 by Materials Project

FeCO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Fe–O bond lengths are 2.17 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe2+ and one C4+ atom.

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DOE OSTI2020

Materials Data on ReO3 by Materials Project

ReO3 is alpha Rhenium trioxide structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Re6+ is bonded to six equivalent O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Re–O bond lengths are 1.90 Å. O2- is bonded in a linear geometry to two equivalent Re6+ atoms.

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DOE OSTI2020

Materials Data on FeBO3 by Materials Project

FeBO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–O bond lengths are 2.06 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom.

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DOE OSTI2020

Materials Data on NiCO3 by Materials Project

NiCO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ni–O bond lengths are 2.10 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one C4+ atom.

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DOE OSTI2020

Materials Data on Sr3NiPtO6 by Materials Project

Sr3NiPtO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.78 Å. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share faces with two equivalent NiO6 pentagonal pyramids. All Pt–O bond lengths are 2.05 Å. Ni2+ is bonded to six equivalent O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent PtO6 octahedra. All Ni–O bond lengths are 2.20 Å. O2- is bonded to four equivalent Sr2+, one Pt4+, and one Ni2+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4NiPt octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

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DOE OSTI2020

Materials Data on LaMnO3 by Materials Project

LaMnO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.41 Å) and six longer (2.81 Å) La–O bond lengths. Mn3+ is bonded to six equivalent O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Mn–O bond lengths are 2.03 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Mn3+ atoms.

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DOE OSTI2020

Materials Data on PrNiO3 by Materials Project

PrNiO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.40 Å) and six longer (2.72 Å) Pr–O bond lengths. Ni3+ is bonded to six equivalent O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Ni–O bond lengths are 1.97 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+ and two equivalent Ni3+ atoms.

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DOE OSTI2020

Materials Data on CrBO3 by Materials Project

CrBO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cr–O bond lengths are 2.04 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. O2- is bonded in a trigonal planar geometry to two equivalent Cr3+ and one B3+ atom.

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DOE OSTI2020

Materials Data on LaNiO3 by Materials Project

LaNiO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.42 Å) and six longer (2.74 Å) La–O bond lengths. Ni3+ is bonded to six equivalent O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ni–O bond lengths are 1.97 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ni3+ atoms.

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DOE OSTI2020

Materials Data on LaCrO3 by Materials Project

LaCrO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.39 Å) and six longer (2.80 Å) La–O bond lengths. Cr3+ is bonded to six equivalent O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Cr–O bond lengths are 2.02 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Cr3+ atoms.

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Materials Data on Cr2O3 by Materials Project

Cr2O3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form a mixture of edge, corner, and face-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are three shorter (2.01 Å) and three longer (2.06 Å) Cr–O bond lengths. O2- is bonded to four equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids.

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Materials Data on SrBe13 by Materials Project

SrBe13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms. All Sr–Be bond lengths are 3.07 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of corner and face-sharing BeBe12 cuboctahedra. All Be–Be bond lengths are 2.16 Å. In the second Be site, Be is bonded to two equivalent Sr and ten Be atoms to form BeSr2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BeSr2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.24–2.32 Å.

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DOE OSTI2020

Materials Data on Si2Pb3O7 by Materials Project

Pb3Si2O7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six equivalent O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra. All Pb–O bond lengths are 2.52 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Pb–O bond lengths are 2.65 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.22–2.93 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one Si4+ atom.

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DOE OSTI2020

Materials Data on NaSn2(PO4)3 by Materials Project

NaSn2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.48 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.07 Å) Sn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–39°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom.

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Materials Data on In2O3 by Materials Project

In2O3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. In3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are three shorter (2.16 Å) and three longer (2.29 Å) In–O bond lengths. O2- is bonded to four equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 trigonal pyramids.

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DOE OSTI2020

Materials Data on In2S3 by Materials Project

In2S3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. In3+ is bonded to six equivalent S2- atoms to form a mixture of distorted corner, edge, and face-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are three shorter (2.60 Å) and three longer (2.73 Å) In–S bond lengths. S2- is bonded to four equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing SIn4 trigonal pyramids.

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Materials Data on GdAl7Au3 by Materials Project

GdAu3Al7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to six equivalent Au and twelve equivalent Al atoms. All Gd–Au bond lengths are 3.27 Å. There are six shorter (3.32 Å) and six longer (3.38 Å) Gd–Al bond lengths. Au is bonded in a 9-coordinate geometry to two equivalent Gd and seven Al atoms. There are a spread of Au–Al bond distances ranging from 2.60–2.68 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Gd and three equivalent Au atoms. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent Au atoms.

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