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DOE OSTI2020

Materials Data on Tl3Cd2I7 by Materials Project

Cd2Tl3I7 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Cd2+ is bonded to four I1- atoms to form corner-sharing CdI4 tetrahedra. There are one shorter (2.80 Å) and three longer (2.87 Å) Cd–I bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are four shorter (3.75 Å) and four longer (3.85 Å) Tl–I bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.44–4.32 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Cd2+ and two equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in a square co-planar geometry to four equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Cd2+ and four Tl1+ atoms. In the fourth I1- site, I1- is bonded to one Cd2+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing ITl4Cd square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2CN4 by Materials Project

Si2CN4 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.70 Å) and three longer (1.74 Å) Si–N bond length. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.21 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Si4+ and one C4+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms.

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DOE OSTI2020

Materials Data on UMo5O16 by Materials Project

UMo5O16 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. U6+ is bonded to eight O2- atoms to form corner-sharing UO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 2.06–2.46 Å. There are three inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. In the second Mo+5.20+ site, Mo+5.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the third Mo+5.20+ site, Mo+5.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.38 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.20+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.20+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.20+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo+5.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two Mo+5.20+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Mo+5.20+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.20+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two Mo+5.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4CuTe3 by Materials Project

CuTl4Te3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cu2+ is bonded to six Te2- atoms to form corner-sharing CuTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. There are two shorter (3.10 Å) and four longer (3.31 Å) Cu–Te bond lengths. Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.09–3.55 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to two equivalent Cu2+ and eight equivalent Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent Cu2+ and six equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NbSbO4 by Materials Project

SbNbO4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Nb–O bond distances ranging from 1.87–2.16 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.05 Å) and two longer (2.24 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlFeS2 by Materials Project

TlFeS2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.13 Å. Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSeO3 by Materials Project

ZnSeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Zn–O bond distances ranging from 2.08–2.28 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.75 Å) and two longer (1.76 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on MgV2O6 by Materials Project

MgV2O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are two shorter (2.03 Å) and four longer (2.22 Å) Mg–O bond lengths. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlFeBr3 by Materials Project

FeTlBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to six Br1- atoms to form edge-sharing FeBr6 octahedra. There are a spread of Fe–Br bond distances ranging from 2.54–2.70 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.38–3.61 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Fe2+ and three equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Fe2+ and four equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Fe2+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on UPbO4 by Materials Project

PbUO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of U–O bond distances ranging from 1.93–2.22 Å. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and three equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent U6+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent U6+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaBPbO4 by Materials Project

PbGaBO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form edge-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.12 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ga3+ and one B3+ atom. In the second O2- site, O2- is bonded to two equivalent Ga3+ and two equivalent Pb2+ atoms to form distorted corner-sharing OGa2Pb2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ga3+, one B3+, and one Pb2+ 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 corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the orthorhombic Pnnn 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 1.61–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear 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 linear geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the orthorhombic Pcca 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 1.62–1.67 Å. There are four 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 bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLiBS3 by Materials Project

LiSrBS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form corner-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Li–S bond distances ranging from 2.46–3.10 Å. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.03–3.26 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.83 Å) and one longer (1.84 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Li1+, three equivalent Sr2+, and one B3+ atom. In the second S2- site, S2- 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 MnTl2As2S5 by Materials Project

MnTl2As2S5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form edge-sharing MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.55–2.65 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (3.02 Å) and two longer (3.29 Å) Tl–S bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.00–3.50 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.34 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Tl1+, and one As3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mn2+, two equivalent Tl1+, and one As3+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Tl1+ and two equivalent As3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaBi4ClO8 by Materials Project

Bi4TaO8Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (2.02 Å) Ta–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.83 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.24 Å. All Bi–Cl bond lengths are 3.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on AlBPbO4 by Materials Project

PbAlBO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one B3+, and one Pb2+ atom. In the second O2- site, O2- is bonded to two equivalent Al3+ and two equivalent Pb2+ atoms to form distorted corner-sharing OAl2Pb2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one B3+ atom.

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