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DOE OSTI2020

Materials Data on BaZnSiO4 by Materials Project

BaZnSiO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Ba–O bond lengths are 2.77 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.07 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.05 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is three shorter (1.97 Å) and one longer (1.99 Å) Zn–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one Si4+ atom.

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Materials Data on Dy3CuSnS7 by Materials Project

Dy3CuSnS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.72–3.11 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.23 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.40 Å) and three longer (2.42 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Dy3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Dy3+ and one Cu1+ atom.

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Materials Data on Ho3CuSiSe7 by Materials Project

Ho3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ho–Se bond distances ranging from 2.87–3.34 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.36 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ho3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ho3+ and one Cu1+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Ho3+ and one Si4+ atom.

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Materials Data on KLiSO4 by Materials Project

LiKSO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.89–3.02 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There is one shorter (1.95 Å) and three longer (1.96 Å) Li–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent K1+, one Li1+, and one S6+ atom.

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Materials Data on Tb3CuGeSe7 by Materials Project

Tb3CuGeSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.88–3.35 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.38 Å. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.36 Å) and three longer (2.40 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Tb3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Tb3+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Tb3+ and one Ge4+ atom.

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Materials Data on KTiBr3 by Materials Project

KTiBr3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.41–3.88 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six Br1- atoms to form face-sharing TiBr6 octahedra. There are three shorter (2.64 Å) and three longer (2.73 Å) Ti–Br bond lengths. In the second Ti2+ site, Ti2+ is bonded to six Br1- atoms to form face-sharing TiBr6 octahedra. There are three shorter (2.65 Å) and three longer (2.74 Å) Ti–Br bond lengths. In the third Ti2+ site, Ti2+ is bonded to six equivalent Br1- atoms to form face-sharing TiBr6 octahedra. All Ti–Br bond lengths are 2.67 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two Ti2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two Ti2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ti2+ atoms.

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Materials Data on La3CuSnSe7 by Materials Project

La3CuSnSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.98–3.47 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.40 Å. Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.52 Å) and three longer (2.57 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent La3+ and one Sn4+ atom.

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Materials Data on La3CuSiSe7 by Materials Project

La3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.00–3.33 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.39 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom.

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Materials Data on Gd3CuGeSe7 by Materials Project

Gd3CuGeSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Gd–Se bond distances ranging from 2.90–3.31 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.38 Å. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.36 Å) and three longer (2.40 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd3+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Gd3+ and one Ge4+ atom.

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Materials Data on KTiCl3 by Materials Project

KTiCl3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.23–3.80 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six equivalent Cl1- atoms to form face-sharing TiCl6 octahedra. All Ti–Cl bond lengths are 2.52 Å. In the second Ti2+ site, Ti2+ is bonded to six Cl1- atoms to form face-sharing TiCl6 octahedra. There are three shorter (2.49 Å) and three longer (2.55 Å) Ti–Cl bond lengths. In the third Ti2+ site, Ti2+ is bonded to six Cl1- atoms to form face-sharing TiCl6 octahedra. There are three shorter (2.49 Å) and three longer (2.56 Å) Ti–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two Ti2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent K1+ and two Ti2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ti2+ atoms.

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Materials Data on Cu10Sn3 by Materials Project

Cu10Sn3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted q6 geometry to eight Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–2.74 Å. All Cu–Sn bond lengths are 2.80 Å. In the second Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with ten CuCu6Sn6 cuboctahedra, edges with nine CuCu8Sn4 cuboctahedra, and faces with twelve CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.86 Å. There are a spread of Cu–Sn bond distances ranging from 2.66–2.92 Å. In the third Cu site, Cu is bonded to six Cu and six Sn atoms to form a mixture of edge, face, and corner-sharing CuCu6Sn6 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. There are three shorter (2.95 Å) and three longer (3.04 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to eight Cu and three Sn atoms. There are one shorter (2.59 Å) and three longer (2.62 Å) Cu–Cu bond lengths. All Cu–Sn bond lengths are 2.69 Å. In the fifth Cu site, Cu is bonded to eight Cu and four Sn atoms to form a mixture of distorted edge, face, and corner-sharing CuCu8Sn4 cuboctahedra. The Cu–Cu bond length is 2.60 Å. There are a spread of Cu–Sn bond distances ranging from 2.66–2.93 Å. In the sixth Cu site, Cu is bonded in a distorted q6 geometry to eight Cu and three Sn atoms. All Cu–Sn bond lengths are 2.80 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to thirteen Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to thirteen Cu atoms.

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Materials Data on Y3CuSiSe7 by Materials Project

Y3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.89–3.31 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.37 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Y3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Si4+ atom.

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Materials Data on Tb3CuSiSe7 by Materials Project

Tb3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.89–3.31 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.37 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Tb3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Tb3+ and one Cu1+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Si4+ atom.

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Materials Data on Pr3CuSiSe7 by Materials Project

Pr3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.98–3.28 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.39 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom.

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Materials Data on Gd3CuSnSe7 by Materials Project

Gd3CuSnSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Gd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Gd–Se bond distances ranging from 2.88–3.30 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.37 Å. Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.55 Å) and three longer (2.57 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Gd3+ and one Sn4+ atom.

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Materials Data on Nd3CuGeSe7 by Materials Project

Nd3CuGeSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.96–3.33 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.39 Å. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.36 Å) and three longer (2.40 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Nd3+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one Cu1+ atom.

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Materials Data on Ga(BiCl)4 by Materials Project

(Bi)4GaCl4 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of six Bi clusters and twelve GaCl4 clusters. In each Bi cluster, there are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.09–3.19 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.10 Å) and two longer (3.18 Å) Bi–Bi bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.10–3.18 Å. In the fourth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.09–3.18 Å. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.09 Å. In the sixth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.09 Å) and one longer (3.17 Å) Bi–Bi bond lengths. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. In the eighth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. In each GaCl4 cluster, Ga is bonded in a tetrahedral geometry to four Cl atoms. There are one shorter (2.20 Å) and three longer (2.22 Å) Ga–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ga atom.

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Materials Data on Dy3CuSiSe7 by Materials Project

Dy3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.88–3.30 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.37 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Dy3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Dy3+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Dy3+ and one Cu1+ atom.

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