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At least 1,117 records · Page 62
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DOE OSTI2020

Materials Data on Mn2Cu10Sb4S13 by Materials Project

Mn2Cu10Sb4S13 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Mn2+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.34 Å) and one longer (2.37 Å) Mn–S bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.30 Å) Cu–S bond lengths. Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.46 Å) and one longer (2.50 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mn2+ and four equivalent Cu1+ atoms to form corner-sharing SMn2Cu4 octahedra. In the second S2- site, S2- is bonded to one Mn2+, two equivalent Cu1+, and one Sb3+ atom to form SMnCu2Sb tetrahedra that share a cornercorner with one SMn2Cu4 octahedra and corners with nine SMnCu2Sb tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the third S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form SCu3Sb tetrahedra that share a cornercorner with one SMn2Cu4 octahedra and corners with nine SMnCu2Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Cu10Sb4S13 by Materials Project

Cu10Fe2Sb4S13 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Fe2+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.24 Å) and one longer (2.33 Å) Fe–S bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.31 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.31 Å) Cu–S bond lengths. Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.48 Å) and one longer (2.55 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Fe2+ and four equivalent Cu1+ atoms to form corner-sharing SFe2Cu4 octahedra. In the second S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Sb3+ atom to form distorted SFeCu2Sb tetrahedra that share a cornercorner with one SFe2Cu4 octahedra and corners with nine SFeCu2Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the third S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form SCu3Sb tetrahedra that share a cornercorner with one SFe2Cu4 octahedra and corners with nine SFeCu2Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFe(SO4)2 by Materials Project

NaFe(SO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.45 Å) and four longer (2.66 Å) Na–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are two shorter (1.99 Å) and four longer (2.04 Å) Fe–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPbO2 by Materials Project

CuPbO2 crystallizes in the orthorhombic Imma 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 1.96 Å. Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.36 Å. O2- is bonded to two equivalent Cu2+ and two equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OCu2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePdPt4 by Materials Project

CePt4Pd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce4+ is bonded in a distorted trigonal planar geometry to fifteen Pt2- atoms. There are three shorter (3.10 Å) and twelve longer (3.49 Å) Ce–Pt bond lengths. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to three equivalent Ce4+, six equivalent Pt2-, and three equivalent Pd4+ atoms to form distorted PtCe3Pd3Pt6 cuboctahedra that share corners with twelve equivalent PtCe4Pd2Pt6 cuboctahedra, edges with six equivalent PtCe3Pd3Pt6 cuboctahedra, and faces with twenty PtCe3Pd3Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å. All Pt–Pd bond lengths are 3.10 Å. In the second Pt2- site, Pt2- is bonded to four equivalent Ce4+, six Pt2-, and two equivalent Pd4+ atoms to form PtCe4Pd2Pt6 cuboctahedra that share corners with twenty PtCe3Pd3Pt6 cuboctahedra, edges with ten equivalent PtCe4Pd2Pt6 cuboctahedra, and faces with sixteen PtCe3Pd3Pt6 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.70 Å) Pt–Pt bond lengths. Both Pt–Pd bond lengths are 2.71 Å. Pd4+ is bonded in a 9-coordinate geometry to nine Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Re2C3 by Materials Project

U2Re2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U3+ is bonded in a distorted pentagonal planar geometry to five C4- atoms. There are a spread of U–C bond distances ranging from 2.42–2.47 Å. Re3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing ReC4 trigonal pyramids. There are a spread of Re–C bond distances ranging from 2.09–2.18 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent U3+ and two equivalent Re3+ atoms to form CU4Re2 octahedra that share corners with twelve equivalent CU3Re3 octahedra, edges with two equivalent CU4Re2 octahedra, and faces with two equivalent CU3Re3 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. In the second C4- site, C4- is bonded to three equivalent U3+ and three equivalent Re3+ atoms to form CU3Re3 octahedra that share corners with six equivalent CU4Re2 octahedra, edges with six equivalent CU3Re3 octahedra, and a faceface with one CU4Re2 octahedra. The corner-sharing octahedra tilt angles range from 39–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2Ni9 by Materials Project

CaMg2Ni9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.80 Å) and twelve longer (3.14 Å) Ca–Ni bond lengths. Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Mg–Ni bond distances ranging from 2.79–2.85 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ca, three equivalent Mg, and seven Ni atoms to form a mixture of edge, face, and corner-sharing NiCa2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.45 Å. In the second Ni site, Ni is bonded to six equivalent Mg and six equivalent Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with twelve equivalent NiCa2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiCa2Mg3Ni7 cuboctahedra. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and nine Ni atoms. All Ni–Ni bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VPt3 by Materials Project

Pt3V crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt+0.67- atoms. All V–Pt bond lengths are 2.64 Å. There are four inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a 12-coordinate geometry to three equivalent V2+ and three equivalent Pt+0.67- atoms. All Pt–Pt bond lengths are 2.92 Å. In the second Pt+0.67- site, Pt+0.67- is bonded to twelve Pt+0.67- atoms to form a mixture of edge, face, and corner-sharing PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.77 Å. In the third Pt+0.67- site, Pt+0.67- is bonded in a 12-coordinate geometry to three equivalent V2+ and three equivalent Pt+0.67- atoms. All Pt–V bond lengths are 2.64 Å. All Pt–Pt bond lengths are 2.92 Å. In the fourth Pt+0.67- site, Pt+0.67- is bonded to sixteen Pt+0.67- atoms to form a mixture of edge, face, and corner-sharing PtPt16 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.77–5.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6PbO8 by Materials Project

Cu6PbO8 crystallizes in the cubic Fm-3m 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 1.94 Å. Pb4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pb–O bond lengths are 2.33 Å. O2- is bonded to three equivalent Cu2+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing OCu3Pb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(AgO2)2 by Materials Project

Cd(AgO2)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.05 Å. Cd2+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Cd–O bond lengths are 2.24 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag3+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(SiRh)2 by Materials Project

Li(RhSi)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Li–Si bond lengths are 2.70 Å. Rh+3.50+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are two shorter (2.46 Å) and four longer (2.50 Å) Rh–Si bond lengths. Si4- is bonded in a 8-coordinate geometry to two equivalent Li1+ and six equivalent Rh+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2(SO4)3 by Materials Project

CaMg2(SO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.43 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra and a faceface with one MgO6 octahedra. There are three shorter (2.04 Å) and three longer (2.17 Å) Mg–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Sn by Materials Project

Ce3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded in a distorted square co-planar geometry to four equivalent Sn atoms. All Ce–Sn bond lengths are 3.39 Å. Sn is bonded to twelve equivalent Ce atoms to form a mixture of corner and face-sharing SnCe12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Pb by Materials Project

Ca3Pb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted square co-planar geometry to four equivalent Pb atoms. All Ca–Pb bond lengths are 3.59 Å. Pb is bonded to twelve equivalent Ca atoms to form a mixture of corner and face-sharing PbCa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Pb by Materials Project

Ce3Pb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded in a distorted square co-planar geometry to four equivalent Pb atoms. All Ce–Pb bond lengths are 3.43 Å. Pb is bonded to twelve equivalent Ce atoms to form a mixture of face and corner-sharing PbCe12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Hg by Materials Project

Ca3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted square co-planar geometry to four equivalent Hg atoms. All Ca–Hg bond lengths are 3.61 Å. Hg is bonded to twelve equivalent Ca atoms to form a mixture of face and corner-sharing HgCa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ac3Sn by Materials Project

Ac3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ac is bonded in a distorted square co-planar geometry to four equivalent Sn atoms. All Ac–Sn bond lengths are 3.77 Å. Sn is bonded to twelve equivalent Ac atoms to form a mixture of face and corner-sharing SnAc12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sb by Materials Project

Ba3Sb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Ba–Sb bond lengths are 3.94 Å. Sb is bonded to twelve equivalent Ba atoms to form a mixture of corner and face-sharing SbBa12 cuboctahedra.

36 MATERIALS SCIENCE↗