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DOE OSTI2020

Materials Data on UNb3O10 by Materials Project

UNb3O10 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. U5+ is bonded in a distorted linear geometry to six O2- atoms. There are two shorter (1.87 Å) and four longer (2.62 Å) U–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Nb–O bond distances ranging from 1.86–2.35 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There is four shorter (1.99 Å) and two longer (2.00 Å) Nb–O bond length. There are five 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 linear geometry to one U5+ and one Nb5+ atom. The O–Nb bond length is 2.35 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to one U5+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one U5+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms.

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Materials Data on SrLiTa2O6F by Materials Project

LiSrTa2O6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to six O2- and two equivalent F1- atoms. All Li–O bond lengths are 2.72 Å. Both Li–F bond lengths are 2.14 Å. Sr2+ is bonded to six O2- and two equivalent F1- atoms to form SrO6F2 hexagonal bipyramids that share edges with two equivalent SrO6F2 hexagonal bipyramids and edges with six TaO6 octahedra. All Sr–O bond lengths are 2.66 Å. Both Sr–F bond lengths are 2.45 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent SrO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–44°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two equivalent SrO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–41°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sr2+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two equivalent Ta5+ atoms. F1- is bonded to two equivalent Li1+ and two equivalent Sr2+ atoms to form corner-sharing FSr2Li2 tetrahedra.

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Materials Data on Cu2Ag2O3 by Materials Project

Ag2Cu2O3 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.11 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.01 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ag1+ and two equivalent Cu2+ atoms to form a mixture of corner and edge-sharing OCu2Ag2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Cu2+ atoms to form distorted OCu4 tetrahedra that share corners with eight OCu4 tetrahedra and edges with two equivalent OCu2Ag2 tetrahedra.

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Materials Data on C2S3N2 by Materials Project

C2N2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. C4+ is bonded in a distorted linear geometry to one N1- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.69 Å. N1- is bonded in a single-bond geometry to one C4+ and three S2- atoms. There are a spread of N–S bond distances ranging from 3.26–3.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent N1- and two equivalent S2- atoms. Both S–S bond lengths are 2.08 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one C4+, two equivalent N1-, and one S2- atom.

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Materials Data on BaCu3O4 by Materials Project

BaCu3O4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted linear geometry to two equivalent Cu2+ and eight equivalent O2- atoms. Both Ba–Cu bond lengths are 2.68 Å. All Ba–O bond lengths are 3.31 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.91 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to two equivalent Ba2+ and four equivalent O2- atoms to form distorted corner-sharing CuBa2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.94 Å. O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu2+ atoms.

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Materials Data on InCuO2 by Materials Project

CuInO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. In3+ is bonded to six equivalent O2- atoms to form edge-sharing InO6 octahedra. All In–O bond lengths are 2.21 Å. O2- is bonded to one Cu1+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Cu tetrahedra.

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Materials Data on Yb2SO2 by Materials Project

Yb2O2S crystallizes in the hexagonal P6mm space group. The structure is three-dimensional. Yb3+ is bonded in a distorted linear geometry to three equivalent S2- and two equivalent O2- atoms. All Yb–S bond lengths are 2.96 Å. Both Yb–O bond lengths are 2.14 Å. S2- is bonded in a hexagonal planar geometry to six equivalent Yb3+ atoms. O2- is bonded in a linear geometry to two equivalent Yb3+ atoms.

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Materials Data on UTiNb2O10 by Materials Project

UTiNb2O10 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. U6+ is bonded in a distorted linear geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.81–2.56 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent NbO5 trigonal bipyramids. There is four shorter (1.93 Å) and two longer (2.00 Å) Ti–O bond length. Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with three equivalent TiO6 octahedra and corners with two equivalent NbO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–40°. There are a spread of Nb–O bond distances ranging from 1.81–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom.

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Materials Data on CuAsPbO4 by Materials Project

CuPbAsO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.86 Å) Cu–O bond length. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.98 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, one Pb2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu1+, one Pb2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCr2Si2C by Materials Project

CeCr2Si2C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a distorted linear geometry to eight equivalent Si4- and two equivalent C4- atoms. All Ce–Si bond lengths are 3.06 Å. Both Ce–C bond lengths are 2.63 Å. Cr+4.50+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent C4- atoms. All Cr–Si bond lengths are 2.45 Å. Both Cr–C bond lengths are 1.99 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Cr+4.50+, and one Si4- atom. The Si–Si bond length is 2.41 Å. C4- is bonded to two equivalent Ce3+ and four equivalent Cr+4.50+ atoms to form corner-sharing CCe2Cr4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on Sr2LiCoN2 by Materials Project

LiSr2CoN2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 2.03 Å. Sr2+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing SrN4 tetrahedra. All Sr–N bond lengths are 2.67 Å. Co1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.81 Å. N3- is bonded to one Li1+, four equivalent Sr2+, and one Co1+ atom to form a mixture of edge and corner-sharing NSr4LiCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

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Materials Data on TlPAuSe3 by Materials Project

AuTlPSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Au1- is bonded in a distorted linear geometry to two equivalent Tl1+ and two equivalent Se+1.67- atoms. Both Au–Tl bond lengths are 3.55 Å. Both Au–Se bond lengths are 2.45 Å. Tl1+ is bonded in a 1-coordinate geometry to two equivalent Au1- and nine Se+1.67- atoms. There are a spread of Tl–Se bond distances ranging from 3.26–3.75 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.67- atoms. There are one shorter (2.18 Å) and two longer (2.26 Å) P–Se bond lengths. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one P5+ atom. In the second Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to one Au1-, three equivalent Tl1+, and one P5+ atom.

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Materials Data on LaCr2Si2C by Materials Project

LaCr2Si2C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La3+ is bonded in a distorted linear geometry to eight equivalent Si4- and two equivalent C4- atoms. All La–Si bond lengths are 3.12 Å. Both La–C bond lengths are 2.73 Å. Cr+4.50+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent C4- atoms. All Cr–Si bond lengths are 2.47 Å. Both Cr–C bond lengths are 2.01 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Cr+4.50+, and one Si4- atom. The Si–Si bond length is 2.59 Å. C4- is bonded to two equivalent La3+ and four equivalent Cr+4.50+ atoms to form corner-sharing CLa2Cr4 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on LiMo2P3O13 by Materials Project

LiMo2P3O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.60 Å. Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.29 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom.

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Materials Data on GdYO2 by Materials Project

GdYO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded in a linear geometry to two equivalent O atoms. Both Gd–O bond lengths are 2.23 Å. Y is bonded to six equivalent O atoms to form distorted edge-sharing YO6 octahedra. All Y–O bond lengths are 2.34 Å. O is bonded to one Gd and three equivalent Y atoms to form a mixture of edge and corner-sharing OGdY3 tetrahedra.

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Materials Data on Li3Nb7O19 by Materials Project

Li3Nb7O19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.88 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share a cornercorner with one NbO6 octahedra, corners with three equivalent NbO7 pentagonal bipyramids, and edges with four equivalent NbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–O bond distances ranging from 1.94–2.48 Å. In the second Nb5+ site, Nb5+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. All Nb–O bond lengths are 2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nb5+ atoms.

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Materials Data on LiNb8O14 by Materials Project

LiNb8O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.79 Å. There are three inequivalent Nb+3.38+ sites. In the first Nb+3.38+ site, Nb+3.38+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, and edges with two equivalent NbO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. In the second Nb+3.38+ site, Nb+3.38+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four equivalent NbO6 octahedra and corners with six equivalent NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–43°. There are a spread of Nb–O bond distances ranging from 2.10–2.18 Å. In the third Nb+3.38+ site, Nb+3.38+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 2.04–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.38+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb+3.38+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.38+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.38+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+3.38+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ta7O19 by Materials Project

Li3Ta7O19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.87 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with three equivalent TaO7 pentagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ta–O bond distances ranging from 1.93–2.47 Å. In the second Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms.

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