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DOE OSTI2020

Materials Data on SrDy2O4 by Materials Project

SrDy2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.92 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Dy–O bond distances ranging from 2.22–2.38 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Dy–O bond distances ranging from 2.26–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Dy3+ atoms to form a mixture of edge and corner-sharing OSr2Dy3 square pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Dy3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Dy3 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Dy3+ atoms.

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Materials Data on Na2TiSi4O11 by Materials Project

Na2TiSi4O11 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.71 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.93 Å) and five longer (2.02 Å) Ti–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are five 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 an octahedral geometry to four equivalent Na1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms.

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Materials Data on Sr2LaTa3O11 by Materials Project

Sr2LaTa3O11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are four shorter (2.51 Å) and two longer (2.59 Å) Sr–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of La–O bond distances ranging from 2.62–2.88 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 four TaO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Ta–O bond distances ranging from 1.89–2.14 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded to three equivalent Sr2+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OSr3Ta tetrahedra. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Na2Si2O5 by Materials Project

Na2Si2O5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.72 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Si4+ atom. 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 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Ge4O9 by Materials Project

Rb2Ge4O9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.44 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.76 Å) and two longer (1.82 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.91 Å) and three longer (1.93 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.95 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Ge4+ atoms.

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Materials Data on GdTaO4 by Materials Project

GdTaO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.51 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Tb3CuGeS7 by Materials Project

Tb3CuGeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.26 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.24 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.24 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Tb3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Tb3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Tb3+ and one Cu1+ atom.

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Materials Data on DyTaO4 by Materials Project

DyTaO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.45 Å. Ta5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Hg3TeO6 by Materials Project

Hg3TeO6 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.13 Å) and two longer (2.53 Å) Hg–O bond lengths. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.98 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Dy3CuSiS7 by Materials Project

Dy3CuSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.76–3.13 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.24 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Dy3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Dy3+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Dy3+ and one Si4+ atom.

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Materials Data on KLiSi2O5 by Materials Project

LiKSi2O5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.28 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.12 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 four equivalent LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+, two equivalent Li1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent K1+, one Li1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Si4+ atoms.

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Materials Data on PrTa3O9 by Materials Project

PrTa3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.56 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Ta–O bond distances ranging from 1.86–2.21 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ta5+ atoms to form a mixture of distorted corner and edge-sharing OPr2Ta2 tetrahedra. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KI(OF)2 by Materials Project

KI(OF)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of K–O bond distances ranging from 2.80–3.36 Å. There are a spread of K–F bond distances ranging from 2.70–3.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.80 Å. I5+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (2.04 Å) and one longer (2.07 Å) I–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent K1+ and one I5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom.

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Materials Data on NaSmSe2O7 by Materials Project

NaSmSe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.04 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.43–2.81 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.76 Å. In the second Se5+ site, Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Se5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sm3+ and one Se5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sm3+, and one Se5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sm3+, and one Se5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Se5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one Se5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsIn3O5 by Materials Project

CsIn3O5 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.26 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of In–O bond distances ranging from 2.14–2.39 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–O bond distances ranging from 2.14–2.38 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of In–O bond distances ranging from 2.11–2.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+ and three In3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three In3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three In3+ atoms. In the fourth O2- site, O2- is bonded to six In3+ atoms to form edge-sharing OIn6 octahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three In3+ atoms.

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Materials Data on YTaO4 by Materials Project

YTaO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.46 Å. Ta5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on SrHo2O4 by Materials Project

SrHo2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.90 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ho–O bond distances ranging from 2.21–2.36 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ho–O bond distances ranging from 2.25–2.33 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Ho3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Ho3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Ho3+ atoms to form a mixture of corner and edge-sharing OSr2Ho3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Ho3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Ho3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Li2U3P2O15 by Materials Project

Li2U3P2O15 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (2.11 Å) Li–O bond length. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.57 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.80 Å) and four longer (2.37 Å) U–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one U6+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one P5+ atom.

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