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At least 1,081 records · Page 60
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DOE OSTI2020

Materials Data on Ni(AsO3)2 by Materials Project

NiAs2O6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–O bond lengths are 2.14 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent NiO6 octahedra and edges with three equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All As–O bond lengths are 1.86 Å. O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two equivalent As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdWO4 by Materials Project

CdWO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight equivalent CdO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of W–O bond distances ranging from 1.83–2.14 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Cd–O bond distances ranging from 2.27–2.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnWO4 by Materials Project

MnWO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight equivalent MnO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of W–O bond distances ranging from 1.84–2.13 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are four shorter (2.17 Å) and two longer (2.28 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeWO4 by Materials Project

FeWO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight equivalent FeO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of W–O bond distances ranging from 1.84–2.13 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Fe–O bond distances ranging from 2.13–2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoMoO4 by Materials Project

CoMoO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with eight equivalent CoO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Mo–O bond distances ranging from 1.82–2.16 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Co–O bond distances ranging from 2.07–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Co2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu2C3 by Materials Project

Pu2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pu3+ is bonded in a 6-coordinate geometry to nine equivalent C2- atoms. There are a spread of Pu–C bond distances ranging from 2.47–2.80 Å. C2- is bonded to six equivalent Pu3+ and one C2- atom to form a mixture of distorted edge, corner, and face-sharing CPu6C trigonal bipyramids. The C–C bond length is 1.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeP2 by Materials Project

FeP2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent P+1.50- atoms to form a mixture of edge and corner-sharing FeP6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.24 Å) and four longer (2.25 Å) Fe–P bond lengths. P+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeAs2 by Materials Project

FeAs2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent As+1.50- atoms to form a mixture of corner and edge-sharing FeAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.36 Å) and four longer (2.39 Å) Fe–As bond lengths. As+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InHg by Materials Project

In(Hg) is Tungsten Carbide-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hg is bonded in a 6-coordinate geometry to six equivalent In atoms. All Hg–In bond lengths are 3.13 Å. In is bonded in a 6-coordinate geometry to six equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2C3 by Materials Project

Ce2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ce3+ is bonded in a 6-coordinate geometry to nine equivalent C2- atoms. There are a spread of Ce–C bond distances ranging from 2.55–2.87 Å. C2- is bonded to six equivalent Ce3+ and one C2- atom to form a mixture of distorted face, edge, and corner-sharing CCe6C trigonal bipyramids. The C–C bond length is 1.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiTe by Materials Project

NiTe is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent Te2- atoms to form a mixture of face, edge, and corner-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–Te bond lengths are 2.67 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSb2 by Materials Project

FeSb2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent Sb+1.50- atoms to form a mixture of edge and corner-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Fe–Sb bond lengths are 2.58 Å. Sb+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Ru by Materials Project

RuSb2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ru6+ is bonded to six equivalent Sb3- atoms to form a mixture of edge and corner-sharing RuSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.65 Å) and four longer (2.68 Å) Ru–Sb bond lengths. Sb3- is bonded in a 4-coordinate geometry to three equivalent Ru6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeS by Materials Project

FeS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Fe–S bond lengths are 2.43 Å. S2- is bonded to six equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing SFe6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtPb by Materials Project

PtPb is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt2- is bonded to six equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing PtPb6 pentagonal pyramids. All Pt–Pb bond lengths are 2.88 Å. Pb2+ is bonded to six equivalent Pt2- atoms to form a mixture of edge, corner, and face-sharing PbPt6 octahedra. The corner-sharing octahedral tilt angles are 46°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2N by Materials Project

Fe2N is zeta iron carbide-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Fe is bonded in a 3-coordinate geometry to three equivalent N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.96 Å. N is bonded to six equivalent Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSb by Materials Project

TiSb is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent Sb3- atoms to form a mixture of corner, edge, and face-sharing TiSb6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ti–Sb bond lengths are 2.81 Å. Sb3- is bonded in a 6-coordinate geometry to six equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrSe by Materials Project

CrSe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr2+ is bonded to six equivalent Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–Se bond lengths are 2.67 Å. Se2- is bonded in a 6-coordinate geometry to six equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗