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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on OsS2 by Materials Project

SSOs is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Os4+ is bonded to six equivalent S2- atoms to form OsS6 octahedra that share corners with twelve equivalent OsS6 octahedra and corners with six equivalent SOs3S tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Os–S bond lengths are 2.37 Å. S2- is bonded to three equivalent Os4+ and one S2- atom to form distorted SOs3S tetrahedra that share corners with three equivalent OsS6 octahedra and corners with fifteen equivalent SOs3S tetrahedra. The corner-sharing octahedral tilt angles are 78°. The S–S bond length is 2.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiP2 by Materials Project

SiP2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Si4- is bonded to six equivalent P2+ atoms to form corner-sharing SiP6 octahedra. The corner-sharing octahedral tilt angles are 65°. All Si–P bond lengths are 2.41 Å. P2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiAs2 by Materials Project

SiAs2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Si4+ is bonded to six equivalent As2- atoms to form SiAs6 octahedra that share corners with twelve equivalent SiAs6 octahedra and corners with six equivalent AsSi3As tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Si–As bond lengths are 2.55 Å. As2- is bonded to three equivalent Si4+ and one As2- atom to form distorted AsSi3As tetrahedra that share corners with three equivalent SiAs6 octahedra and corners with fifteen equivalent AsSi3As tetrahedra. The corner-sharing octahedral tilt angles are 78°. The As–As bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Os by Materials Project

OsTe2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Os4+ is bonded to six equivalent Te2- atoms to form corner-sharing OsTe6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Os–Te bond lengths are 2.68 Å. Te2- is bonded in a 4-coordinate geometry to three equivalent Os4+ and one Te2- atom. The Te–Te bond length is 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiAs2 by Materials Project

NiAs2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent As1- atoms to form NiAs6 octahedra that share corners with twelve equivalent NiAs6 octahedra and corners with six equivalent AsNi3As trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Ni–As bond lengths are 2.40 Å. As1- is bonded to three equivalent Ni2+ and one As1- atom to form distorted AsNi3As trigonal pyramids that share corners with three equivalent NiAs6 octahedra and corners with fifteen equivalent AsNi3As trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The As–As bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnTe2 by Materials Project

MnTe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Mn4+ is bonded to six equivalent Te2- atoms to form corner-sharing MnTe6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Mn–Te bond lengths are 2.76 Å. Te2- is bonded in a distorted trigonal planar geometry to three equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSe2 by Materials Project

CoSe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Co4+ is bonded to six equivalent Se2- atoms to form corner-sharing CoSe6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Co–Se bond lengths are 2.42 Å. Se2- is bonded in a distorted trigonal planar geometry to three equivalent Co4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RhS2 by Materials Project

RhS2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Rh4+ is bonded to six equivalent S2- atoms to form RhS6 octahedra that share corners with twelve equivalent RhS6 octahedra and corners with six equivalent SRh3S tetrahedra. The corner-sharing octahedral tilt angles are 65°. All Rh–S bond lengths are 2.43 Å. S2- is bonded to three equivalent Rh4+ and one S2- atom to form distorted SRh3S tetrahedra that share corners with three equivalent RhS6 octahedra and corners with fifteen equivalent SRh3S tetrahedra. The corner-sharing octahedral tilt angles are 76°. The S–S bond length is 2.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiP2 by Materials Project

NiP2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent P1- atoms to form NiP6 octahedra that share corners with twelve equivalent NiP6 octahedra and corners with six equivalent PNi3P tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Ni–P bond lengths are 2.28 Å. P1- is bonded to three equivalent Ni2+ and one P1- atom to form distorted PNi3P tetrahedra that share corners with three equivalent NiP6 octahedra and corners with fifteen equivalent PNi3P tetrahedra. The corner-sharing octahedral tilt angles are 78°. The P–P bond length is 2.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSe2 by Materials Project

CuSe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent Se+1.50- atoms to form CuSe6 octahedra that share corners with twelve equivalent CuSe6 octahedra and corners with six equivalent SeCu3Se tetrahedra. The corner-sharing octahedral tilt angles are 65°. All Cu–Se bond lengths are 2.58 Å. Se+1.50- is bonded to three equivalent Cu3+ and one Se+1.50- atom to form distorted SeCu3Se tetrahedra that share corners with three equivalent CuSe6 octahedra and corners with fifteen equivalent SeCu3Se tetrahedra. The corner-sharing octahedral tilt angles are 77°. The Se–Se bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on NiS2 by Materials Project

NiS2 is pyrite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra and corners with six SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ni–S bond distances ranging from 2.35–2.38 Å. In the second Ni4+ site, Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra and corners with six SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Ni–S bond distances ranging from 2.35–2.38 Å. In the third Ni4+ site, Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra and corners with six SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Ni–S bond distances ranging from 2.35–2.38 Å. In the fourth Ni4+ site, Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra and corners with six SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Ni–S bond distances ranging from 2.35–2.38 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 76°. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 75–76°. The S–S bond length is 2.08 Å. In the third S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 75°. The S–S bond length is 2.08 Å. In the fourth S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 75–76°. The S–S bond length is 2.08 Å. In the fifth S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 76°. In the sixth S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 76°. In the seventh S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 76–77°. In the eighth S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 76°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Pt by Materials Project

Bi2Pt is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Pt2- is bonded to six equivalent Bi1+ atoms to form corner-sharing PtBi6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Pt–Bi bond lengths are 2.82 Å. Bi1+ is bonded in a trigonal planar geometry to three equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsSe2 by Materials Project

OsSe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Os4+ is bonded to six equivalent Se2- atoms to form corner-sharing OsSe6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Os–Se bond lengths are 2.50 Å. Se2- is bonded in a 4-coordinate geometry to three equivalent Os4+ and one Se2- atom. The Se–Se bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As2Pt by Materials Project

PtAs2 is pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Pt2- is bonded to six equivalent As1+ atoms to form corner-sharing PtAs6 octahedra. The corner-sharing octahedral tilt angles are 64°. All Pt–As bond lengths are 2.53 Å. As1+ is bonded in a trigonal planar geometry to three equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgO2 by Materials Project

MgO2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with twelve equivalent MgO6 octahedra and corners with six equivalent OMg3O tetrahedra. The corner-sharing octahedral tilt angles are 69°. All Mg–O bond lengths are 2.11 Å. O is bonded to three equivalent Mg and one O atom to form OMg3O tetrahedra that share corners with three equivalent MgO6 octahedra and corners with fifteen equivalent OMg3O tetrahedra. The corner-sharing octahedral tilt angles are 72°. The O–O bond length is 1.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTe2 by Materials Project

MgTe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Te1- atoms to form corner-sharing MgTe6 octahedra. The corner-sharing octahedral tilt angles are 65°. All Mg–Te bond lengths are 2.98 Å. Te1- is bonded in a 4-coordinate geometry to three equivalent Mg2+ and one Te1- atom. The Te–Te bond length is 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiTePt by Materials Project

PtBiTe is Pyrite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Bi3+ and three equivalent Te1- atoms to form PtBi3Te3 octahedra that share corners with twelve equivalent PtBi3Te3 octahedra, corners with three equivalent BiTePt3 trigonal pyramids, and corners with three equivalent TeBiPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–63°. All Pt–Bi bond lengths are 2.82 Å. All Pt–Te bond lengths are 2.77 Å. Bi3+ is bonded to three equivalent Pt2- and one Te1- atom to form distorted BiTePt3 trigonal pyramids that share corners with three equivalent PtBi3Te3 octahedra, corners with six equivalent BiTePt3 trigonal pyramids, and corners with nine equivalent TeBiPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. The Bi–Te bond length is 3.03 Å. Te1- is bonded to three equivalent Pt2- and one Bi3+ atom to form distorted TeBiPt3 trigonal pyramids that share corners with three equivalent PtBi3Te3 octahedra, corners with six equivalent TeBiPt3 trigonal pyramids, and corners with nine equivalent BiTePt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoAsS by Materials Project

CoAsS is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four equivalent As1- and two equivalent S2- atoms to form corner-sharing CoAs4S2 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are two shorter (2.32 Å) and two longer (2.34 Å) Co–As bond lengths. Both Co–S bond lengths are 2.25 Å. In the second Co3+ site, Co3+ is bonded to two equivalent As1- and four equivalent S2- atoms to form corner-sharing CoAs2S4 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. Both Co–As bond lengths are 2.36 Å. All Co–S bond lengths are 2.35 Å. As1- is bonded in a 4-coordinate geometry to three Co3+ and one As1- atom. The As–As bond length is 2.39 Å. S2- is bonded in a 3-coordinate geometry to three Co3+ atoms.

36 MATERIALS SCIENCE↗