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At least 1,243 records · Page 69
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DOE OSTI2020

Materials Data on CaSiNi2 by Materials Project

CaNi2Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All Ca–Si bond lengths are 3.37 Å. Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.34 Å. Si4- is bonded to six equivalent Ca2+ and six equivalent Ni1+ atoms to form a mixture of distorted corner and face-sharing SiCa6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgSeO3 by Materials Project

HgSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.21–2.74 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U by Materials Project

U is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. U is bonded in a distorted body-centered cubic geometry to eight equivalent U atoms. All U–U bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAs by Materials Project

RbAs is Magnesium tetraboride-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six As1- atoms. There are a spread of Rb–As bond distances ranging from 3.47–3.90 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five As1- atoms. There are a spread of Rb–As bond distances ranging from 3.44–3.64 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a 7-coordinate geometry to five Rb1+ and two equivalent As1- atoms. There are one shorter (2.53 Å) and one longer (2.55 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a 8-coordinate geometry to six Rb1+ and two equivalent As1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaYPO4F by Materials Project

NaYPO4F crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.52 Å) and two longer (2.64 Å) Na–O bond lengths. Both Na–F bond lengths are 2.46 Å. Y3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.47 Å. Both Y–F bond lengths are 2.30 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Y3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one P5+ atom. F1- is bonded to two equivalent Na1+ and two equivalent Y3+ atoms to form distorted edge-sharing FNa2Y2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3S4 by Materials Project

V3S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent V+2.67+ sites. In the first V+2.67+ site, V+2.67+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are two shorter (2.39 Å) and four longer (2.44 Å) V–S bond lengths. In the second V+2.67+ site, V+2.67+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–S bond distances ranging from 2.31–2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.67+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NaSr4(BN2)3 by Materials Project

NaSr4(BN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent N3- atoms to form NaN6 octahedra that share faces with eight equivalent SrN6 octahedra. All Na–N bond lengths are 2.45 Å. Sr2+ is bonded to six equivalent N3- atoms to form distorted SrN6 octahedra that share corners with six equivalent SrN6 octahedra, edges with six equivalent SrN6 octahedra, and faces with two equivalent NaN6 octahedra. The corner-sharing octahedral tilt angles are 23°. All Sr–N bond lengths are 2.74 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded in a 1-coordinate geometry to one Na1+, four equivalent Sr2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLiBO3 by Materials Project

LiSrBO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five equivalent SrO7 pentagonal bipyramids, corners with two equivalent LiO5 trigonal bipyramids, edges with three equivalent SrO7 pentagonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.21 Å. Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent SrO7 pentagonal bipyramids, corners with five equivalent LiO5 trigonal bipyramids, edges with four equivalent SrO7 pentagonal bipyramids, and edges with three equivalent LiO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.53–2.74 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three equivalent Sr2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdAgAs2 by Materials Project

NdAgAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are four shorter (3.04 Å) and four longer (3.18 Å) Nd–As bond lengths. Ag1+ is bonded in a 8-coordinate geometry to four equivalent Ag1+ and four equivalent As2- atoms. All Ag–Ag bond lengths are 2.88 Å. All Ag–As bond lengths are 2.79 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Ag1+ atoms. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent As2- atoms. All As–As bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VIr3 by Materials Project

Ir3V is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V is bonded to twelve equivalent Ir atoms to form VIr12 cuboctahedra that share corners with twelve equivalent VIr12 cuboctahedra, edges with twenty-four equivalent IrV4Ir8 cuboctahedra, faces with six equivalent VIr12 cuboctahedra, and faces with twelve equivalent IrV4Ir8 cuboctahedra. All V–Ir bond lengths are 2.71 Å. Ir is bonded to four equivalent V and eight equivalent Ir atoms to form distorted IrV4Ir8 cuboctahedra that share corners with twelve equivalent IrV4Ir8 cuboctahedra, edges with eight equivalent VIr12 cuboctahedra, edges with sixteen equivalent IrV4Ir8 cuboctahedra, faces with four equivalent VIr12 cuboctahedra, and faces with fourteen equivalent IrV4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbC by Materials Project

RbC crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to five C atoms to form distorted edge-sharing RbC5 square pyramids. There are a spread of Rb–C bond distances ranging from 3.17–3.36 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven C atoms. There are a spread of Rb–C bond distances ranging from 3.13–3.36 Å. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to six Rb and one C atom. The C–C bond length is 1.27 Å. In the second C site, C is bonded in a 7-coordinate geometry to six Rb and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu2GeSe4 by Materials Project

Cu2ZnGeSe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent GeSe4 tetrahedra. All Cu–Se bond lengths are 2.41 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent GeSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Zn–Se bond lengths are 2.51 Å. Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Ge–Se bond lengths are 2.45 Å. Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SeZnCu2Ge tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpB2 by Materials Project

NpB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Np6+ is bonded to twelve equivalent B3- atoms to form a mixture of face and edge-sharing NpB12 cuboctahedra. All Np–B bond lengths are 2.66 Å. B3- is bonded in a 3-coordinate geometry to six equivalent Np6+ and three equivalent B3- atoms. All B–B bond lengths are 1.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNd2CuS4 by Materials Project

RbNd2CuS4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.29–3.83 Å. Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with three equivalent NdS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five equivalent NdS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Nd–S bond distances ranging from 2.78–2.93 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent NdS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with four equivalent NdS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.36 Å) and two longer (2.40 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Rb1+ and four equivalent Nd3+ atoms to form a mixture of distorted corner and edge-sharing SRb2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 3–46°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Nd3+, and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded to two equivalent Rb1+, three equivalent Nd3+, and one Cu1+ atom to form distorted SRb2Nd3Cu octahedra that share corners with six SRb2Nd4 octahedra, edges with seven SRb2Nd4 octahedra, and a faceface with one SRb2Nd3Cu octahedra. The corner-sharing octahedra tilt angles range from 3–68°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSm2CuS4 by Materials Project

RbSm2CuS4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.26–3.80 Å. Sm3+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with three equivalent SmS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five equivalent SmS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Sm–S bond distances ranging from 2.76–2.90 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent SmS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with four equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.35 Å) and two longer (2.38 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Rb1+ and four equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing SRb2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 3–46°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Sm3+, and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded to two equivalent Rb1+, three equivalent Sm3+, and one Cu1+ atom to form distorted SRb2Sm3Cu octahedra that share corners with six SRb2Sm4 octahedra, edges with seven SRb2Sm4 octahedra, and a faceface with one SRb2Sm3Cu octahedra. The corner-sharing octahedra tilt angles range from 3–67°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MgInF7 by Materials Project

Na2MgInF7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.39–2.90 Å. In the second Na1+ site, Na1+ is bonded to seven F1- atoms to form distorted NaF7 pentagonal bipyramids that share corners with two equivalent MgF6 octahedra, corners with two equivalent InF6 octahedra, edges with two equivalent MgF6 octahedra, and edges with two equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Na–F bond distances ranging from 2.25–2.59 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent InF6 octahedra, corners with two equivalent NaF7 pentagonal bipyramids, and edges with two equivalent NaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Mg–F bond distances ranging from 1.94–2.04 Å. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with four equivalent MgF6 octahedra, corners with two equivalent NaF7 pentagonal bipyramids, and edges with two equivalent NaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–56°. There are three shorter (2.11 Å) and three longer (2.13 Å) In–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one In3+ atom to form a mixture of edge and corner-sharing FNa3In tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one In3+ atom to form a mixture of edge and corner-sharing FNa3In tetrahedra. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Mg2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one In3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaYb(PS3)2 by Materials Project

NaYbP2S6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.91–3.03 Å. Yb3+ is bonded to seven S2- atoms to form distorted edge-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.87–2.98 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.95–1.97 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.06 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Yb3+, and one P4+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Yb3+ and one P4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Yb3+, and one P4+ atom. In the fourth S2- site, S2- is bonded to one Na1+, two equivalent Yb3+, and one P4+ atom to form distorted edge-sharing SNaYb2P tetrahedra. In the fifth S2- site, S2- is bonded in a distorted L-shaped geometry to one Yb3+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Yb3+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrB12 by Materials Project

ZrB12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Zr–B bond lengths are 2.75 Å. B is bonded in a 7-coordinate geometry to two equivalent Zr and five equivalent B atoms. There is one shorter (1.69 Å) and four longer (1.78 Å) B–B bond length.

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