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At least 1,207 records · Page 67
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DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SrTa2Bi2O9 by Materials Project

SrBi2Ta2O9 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.78 Å) Sr–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five equivalent TaO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ta–O bond distances ranging from 1.90–2.14 Å. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.96 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ta2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KUN3O11 by Materials Project

KUN3O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted corner-sharing KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 2.93–3.32 Å. U6+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.80 Å) and two longer (2.49 Å) U–O bond lengths. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSO5 by Materials Project

TiOSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.80–2.14 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–25°. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Ti4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Tl3Cu3S8 by Materials Project

Ta2Cu3Tl3S8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share edges with three CuS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.28–2.32 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent TaS4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.36 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with two equivalent TaS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.38 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.99 Å. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.35–3.58 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Ta5+, one Cu1+, and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+, two Cu1+, and three Tl1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to one Ta5+, one Cu1+, and four Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ta5+, two Cu1+, and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NaHCO3 by Materials Project

NaHCO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.51 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.35 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one C4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCuS2 by Materials Project

DyCuS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent DyS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Dy–S bond distances ranging from 2.66–2.81 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent DyS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent DyS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. There are a spread of Cu–S bond distances ranging from 2.30–2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Dy3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SDy3Cu3 octahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCrF5 by Materials Project

CrMnF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent MnF7 pentagonal bipyramids, and edges with two equivalent MnF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Cr–F bond distances ranging from 1.93–1.98 Å. Mn2+ is bonded to seven F1- atoms to form distorted MnF7 pentagonal bipyramids that share corners with four equivalent CrF6 octahedra, edges with two equivalent CrF6 octahedra, and edges with two equivalent MnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–37°. There are a spread of Mn–F bond distances ranging from 2.05–2.46 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Cr3+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlHgAsS3 by Materials Project

HgTlAsS3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Hg2+ is bonded to four S2- atoms to form distorted corner-sharing HgS4 tetrahedra. There are two shorter (2.53 Å) and two longer (2.72 Å) Hg–S bond lengths. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.15–3.68 Å. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.25 Å) and two longer (2.29 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Hg2+, three equivalent Tl1+, and one As3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Hg2+, one Tl1+, and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2US5 by Materials Project

USm2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.65–2.86 Å. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.87–3.05 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U4+ and two equivalent Sm3+ atoms to form distorted SSm2U2 trigonal pyramids that share corners with six SSm4U square pyramids, corners with two equivalent SSm4U trigonal bipyramids, corners with six equivalent SSm2U2 trigonal pyramids, edges with three SSm4U square pyramids, edges with two equivalent SSm4U trigonal bipyramids, and an edgeedge with one SSm2U2 trigonal pyramid. In the second S2- site, S2- is bonded to one U4+ and four equivalent Sm3+ atoms to form SSm4U square pyramids that share corners with four equivalent SSm4U square pyramids, corners with five equivalent SSm4U trigonal bipyramids, corners with eight equivalent SSm2U2 trigonal pyramids, edges with three SSm4U square pyramids, edges with two equivalent SSm4U trigonal bipyramids, edges with two equivalent SSm2U2 trigonal pyramids, and a faceface with one SSm4U square pyramid. In the third S2- site, S2- is bonded to one U4+ and four equivalent Sm3+ atoms to form distorted SSm4U square pyramids that share corners with eight SSm4U square pyramids, a cornercorner with one SSm4U trigonal bipyramid, corners with four equivalent SSm2U2 trigonal pyramids, an edgeedge with one SSm4U square pyramid, edges with four equivalent SSm4U trigonal bipyramids, edges with four equivalent SSm2U2 trigonal pyramids, and a faceface with one SSm4U square pyramid. In the fourth S2- site, S2- is bonded to one U4+ and four equivalent Sm3+ atoms to form distorted SSm4U trigonal bipyramids that share corners with six SSm4U square pyramids, corners with four equivalent SSm4U trigonal bipyramids, corners with four equivalent SSm2U2 trigonal pyramids, edges with six SSm4U square pyramids, and edges with four equivalent SSm2U2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCuS2 by Materials Project

CuCrS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form distorted edge-sharing CrS6 pentagonal pyramids. There are three shorter (2.33 Å) and three longer (2.39 Å) Cr–S bond lengths. Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.35 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form distorted corner-sharing SiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ZnBi2B2O7 by Materials Project

ZnB2Bi2O7 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.98 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.53 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.42 Å) B–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.70 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–3.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one B3+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent B3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent B3+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one B3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one B3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Si3O7 by Materials Project

Li2Si3O7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with five equivalent SiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and corners with five equivalent LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2ZrF6 by Materials Project

Li2ZrF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.89–2.24 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.04–2.40 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH3CO3 by Materials Project

LiCH3O3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one C2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCdF5 by Materials Project

MnCdF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four equivalent CdF7 pentagonal bipyramids, and edges with two equivalent CdF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Mn–F bond distances ranging from 1.87–2.12 Å. Cd2+ is bonded to seven F1- atoms to form distorted CdF7 pentagonal bipyramids that share corners with four equivalent MnF6 octahedra, edges with two equivalent MnF6 octahedra, and edges with two equivalent CdF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Cd–F bond distances ranging from 2.22–2.58 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Mn3+ and one Cd2+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Mn3+ and one Cd2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Mn3+ and two equivalent Cd2+ atoms.

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