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DOE OSTI2020

Materials Data on Y3CuGeSe7 by Materials Project

Y3CuGeSe7 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 2.87–3.44 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.37 Å. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.37 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 distorted rectangular see-saw-like geometry to three equivalent Y3+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Y3+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Y3+ and one Cu1+ atom.

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Materials Data on Ce3SiAgSe7 by Materials Project

Ce3AgSiSe7 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 3.02–3.23 Å. Ag1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Ag–Se bond lengths are 2.57 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 Ce3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and one Ag1+ 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 Tb3CuSnSe7 by Materials Project

Tb3CuSnSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.86–3.31 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.36 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 distorted rectangular see-saw-like geometry to three equivalent Tb3+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Tb3+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Cu1+ atom.

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Materials Data on Nd3CuSnSe7 by Materials Project

Nd3CuSnSe7 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 2.94–3.57 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.39 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 distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Nd3+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Nd3+ and one Cu1+ atom.

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Materials Data on La3MnFeS7 by Materials Project

La3MnFeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.49 Å. Mn2+ is bonded to six equivalent S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.55 Å) and three longer (2.63 Å) Mn–S bond lengths. Fe3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.24 Å) and three longer (2.26 Å) Fe–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 Fe3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and two equivalent Mn2+ atoms.

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Materials Data on RbLiCrO4 by Materials Project

RbLiCrO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.19 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CrO4 tetrahedra. There is one shorter (1.96 Å) and three longer (1.97 Å) Li–O bond length. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. All Cr–O bond lengths are 1.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Li1+, and one Cr6+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Rb1+, one Li1+, and one Cr6+ atom.

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Materials Data on PI3 by Materials Project

PI3 is Upper Bainite structured and crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of two phosphorus triiodide molecules. P3+ is bonded in a trigonal non-coplanar geometry to three equivalent I1- atoms. All P–I bond lengths are 2.49 Å. I1- is bonded in a single-bond geometry to one P3+ atom.

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Materials Data on NaSb3F10 by Materials Project

NaSb3F10 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded in an octahedral geometry to six F1- atoms. There are three shorter (2.34 Å) and three longer (2.38 Å) Na–F bond lengths. Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.97–2.56 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Sb3+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb3+ 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 to six Cu and six equivalent Sn atoms to form CuCu6Sn6 cuboctahedra that share corners with twelve CuCu8Sn4 cuboctahedra, edges with six CuCu8Sn4 cuboctahedra, and faces with fourteen CuCu6Sn6 cuboctahedra. There are three shorter (2.61 Å) and three longer (2.62 Å) Cu–Cu bond lengths. There are three shorter (2.96 Å) and three longer (2.99 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a distorted q6 geometry to eight Cu and three equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–2.72 Å. All Cu–Sn bond lengths are 2.79 Å. In the third Cu site, Cu is bonded in a distorted q6 geometry to eight Cu and three equivalent Sn atoms. There are three shorter (2.57 Å) and four longer (2.58 Å) Cu–Cu bond lengths. All Cu–Sn bond lengths are 2.80 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to eight Cu and three equivalent Sn atoms. All Cu–Cu bond lengths are 2.60 Å. All Cu–Sn bond lengths are 2.69 Å. In the fifth Cu site, Cu is bonded to eight Cu and four equivalent Sn atoms to form a mixture of distorted edge, corner, and face-sharing CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.62–2.86 Å. There are a spread of Cu–Sn bond distances ranging from 2.64–2.92 Å. In the sixth Cu site, Cu is bonded to eight Cu and four equivalent Sn atoms to form a mixture of distorted edge, corner, and face-sharing CuCu8Sn4 cuboctahedra. There are a spread of Cu–Sn bond distances ranging from 2.64–2.92 Å. Sn is bonded in a 9-coordinate geometry to thirteen Cu atoms.

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Materials Data on BaSm4Si3SeO12 by Materials Project

BaSm4(SiO4)3Se crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.83 Å. There are five inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five O2- atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Sm–Se bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.55 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.50 Å) Sm–O bond lengths. In the third Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five O2- atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Sm–Se bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.55 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five O2- atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Sm–Se bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.55 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five O2- atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Sm–Se bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.55 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SeSm6O6 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. Se2- is bonded to six Sm3+ and six O2- atoms to form distorted SeSm6O6 cuboctahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent SeSm6O6 cuboctahedra. There are three shorter (3.19 Å) and three longer (3.24 Å) Se–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Sm3+, one Si4+, and one Se2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+, one Si4+, and one Se2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sm3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Sm3+, and one Si4+ atom.

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Materials Data on Ca5P3HO13 by Materials Project

Ca5(PO4)3OH crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.80 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.89 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom.

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Materials Data on BaAl2O4 by Materials Project

BaAl2O4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.27 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 2.81–3.05 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is three shorter (1.77 Å) and one longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.78 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Al3+ atoms.

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Materials Data on Ba2Ce3Si3O12F by Materials Project

Ba2Ce3Si3O12F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.03 Å. Ce3+ is bonded to six O2- and one F1- atom to form CeO6F pentagonal bipyramids that share corners with six equivalent CeO6F pentagonal bipyramids, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.33–2.56 Å. The Ce–F bond length is 2.51 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CeO6F pentagonal bipyramids and an edgeedge with one CeO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ce3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ce3+, and one Si4+ atom. In the third O2- site, O2- is bonded to two Ba2+, one Ce3+, and one Si4+ atom to form distorted edge-sharing OBa2CeSi tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Ce3+, and one Si4+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Ce3+ atoms.

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Materials Data on La3CuSiS7 by Materials Project

La3CuSiS7 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 2.88–3.16 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.26 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 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 5-coordinate geometry to four equivalent La3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom.

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Materials Data on La3MnGaS7 by Materials Project

La3MnGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.49 Å. Mn2+ is bonded to six equivalent S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.56 Å) and three longer (2.64 Å) Mn–S bond lengths. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.25 Å) and three longer (2.30 Å) Ga–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 La3+ and two equivalent Mn2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Ga3+ atom.

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Materials Data on Dy3CuGeSe7 by Materials Project

Dy3CuGeSe7 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 2.87–3.37 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.37 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 Dy3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Dy3+ and one Ge4+ atom.

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Materials Data on La3CuGeSe7 by Materials Project

La3CuGeSe7 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 3.00–3.34 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 distorted tetrahedral geometry to three equivalent La3+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Cu1+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Dy3CuSnSe7 by Materials Project

Dy3CuSnSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Dy3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.86–3.35 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.36 Å. Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. All Sn–Se bond lengths are 2.56 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Dy3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Dy3+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Dy3+ and one Sn4+ atom.

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