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DOE OSTI2020

Materials Data on Sm3CuSiSe7 by Materials Project

Sm3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.94–3.24 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.38 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 4-coordinate geometry to three equivalent Sm3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Sm3+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Sm3+ and one Cu1+ atom.

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Materials Data on Sm3CuGeSe7 by Materials Project

Sm3CuGeSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.32 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 5-coordinate geometry to four equivalent Sm3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Sm3+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sm3+ and one Ge4+ atom.

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Materials Data on Ce3CuGeSe7 by Materials Project

Ce3CuGeSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.97–3.33 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 (2.39 Å) and three longer (2.43 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce3+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and one Cu1+ atom. In the third Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Ce3+ and one Ge4+ atom.

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Materials Data on Sm3CuSnSe7 by Materials Project

Sm3CuSnSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sm3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.59 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.38 Å. Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.53 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 four equivalent Sm3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sm3+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Sm3+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Pr3CuGeSe7 by Materials Project

Pr3CuGeSe7 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 2.98–3.34 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.40 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 Pr3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pr3+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ce3CuSiSe7 by Materials Project

Ce3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.97–3.28 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.38 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 Ce3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and one Cu1+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Ce3+ and one Si4+ atom.

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Materials Data on Gd3CuGeS7 by Materials Project

Gd3CuGeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.78–3.22 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 5-coordinate geometry to four equivalent Gd3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Gd3+ and one Ge4+ atom.

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Materials Data on La3CuGeS7 by Materials Project

La3CuGeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.21 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.27 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.25 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 La3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Ge4+ atom.

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Materials Data on La3AgGeS7 by Materials Project

La3AgGeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.15 Å. Ag1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Ag–S bond lengths are 2.47 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.25 Å) Ge–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 La3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Ag1+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Ge4+ atom.

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Materials Data on U3Cu2S7 by Materials Project

U3Cu2S7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.64–3.09 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four S2- atoms. All Cu–S bond lengths are 2.26 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.20 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent U4+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent U4+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent U4+ and one Cu1+ atom.

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Materials Data on KLiBeF4 by Materials Project

KLiBeF4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.85–2.97 Å. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent BeF4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.88 Å) Li–F bond length. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra. There is three shorter (1.56 Å) and one longer (1.57 Å) Be–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one Be2+ atom. In the second F1- site, F1- is bonded in a linear geometry to three equivalent K1+, one Li1+, and one Be2+ atom.

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Materials Data on NaPH3NO3 by Materials Project

NaPNH3O3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent PNO3 tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.44 Å. P5+ is bonded to one N3- and three equivalent O2- atoms to form PNO3 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. The P–N bond length is 1.81 Å. All P–O bond lengths are 1.53 Å. N3- is bonded in a distorted tetrahedral geometry to one P5+ and three equivalent H1+ atoms. All N–H bond lengths are 1.05 Å. H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one P5+ atom.

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Materials Data on CeRhC2 by Materials Project

CeRhC2 crystallizes in the tetragonal P4_3 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight C3- atoms. There are a spread of Ce–C bond distances ranging from 2.75–2.93 Å. Rh3+ is bonded in a 4-coordinate geometry to four C3- atoms. There are a spread of Rh–C bond distances ranging from 2.03–2.15 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 7-coordinate geometry to four equivalent Ce3+, two equivalent Rh3+, and one C3- atom. The C–C bond length is 1.37 Å. In the second C3- site, C3- is bonded in a 7-coordinate geometry to four equivalent Ce3+, two equivalent Rh3+, and one C3- atom.

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Materials Data on KTiI3 by Materials Project

KTiI3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of K–I bond distances ranging from 3.62–4.15 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six equivalent I1- atoms to form face-sharing TiI6 octahedra. All Ti–I bond lengths are 2.90 Å. In the second Ti2+ site, Ti2+ is bonded to six I1- atoms to form face-sharing TiI6 octahedra. There are three shorter (2.88 Å) and three longer (2.89 Å) Ti–I bond lengths. In the third Ti2+ site, Ti2+ is bonded to six I1- atoms to form face-sharing TiI6 octahedra. There are three shorter (2.85 Å) and three longer (2.92 Å) Ti–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to two equivalent K1+ and two Ti2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ti2+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ti2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Nd3CuSiSe7 by Materials Project

Nd3CuSiSe7 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 2.96–3.26 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 (2.30 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 Nd3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one Cu1+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Si4+ atom.

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Materials Data on Gd3CuSiSe7 by Materials Project

Gd3CuSiSe7 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 2.94–3.37 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.41 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.32 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Gd3+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one Cu1+ atom.

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Materials Data on TlV3(SeO6)2 by Materials Project

V3Tl(SeO6)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of V–O bond distances ranging from 1.70–2.12 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.06 Å) and three longer (3.26 Å) Tl–O bond lengths. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent V5+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Tl1+, and one Se4+ atom.

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Materials Data on La3SiAgSe7 by Materials Project

La3AgSiSe7 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 3.06–3.27 Å. Ag1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Ag–Se bond lengths are 2.58 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 4-coordinate geometry to three equivalent La3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Ag1+ 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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