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DOE OSTI2020

Materials Data on Th(PRu)2 by Materials Project

ThRu2P2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th is bonded in a 1-coordinate geometry to five Ru and eight P atoms. There are a spread of Th–Ru bond distances ranging from 3.11–3.26 Å. There are a spread of Th–P bond distances ranging from 2.89–3.43 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Th and four P atoms. There are a spread of Ru–P bond distances ranging from 2.24–2.46 Å. In the second Ru site, Ru is bonded in a 12-coordinate geometry to three equivalent Th and five P atoms. There are a spread of Ru–P bond distances ranging from 2.36–2.58 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 10-coordinate geometry to four equivalent Th, four Ru, and two equivalent P atoms. Both P–P bond lengths are 2.61 Å. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Th and five Ru atoms.

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Materials Data on K2ErF5 by Materials Project

K2ErF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.67–2.92 Å. Er3+ is bonded to seven F1- atoms to form distorted edge-sharing ErF7 pentagonal bipyramids. There are a spread of Er–F bond distances ranging from 2.18–2.28 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Er3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Er3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Er3+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Er3+ atom.

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Materials Data on KNb(PO4)2 by Materials Project

KNb(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.39 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.76–2.30 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 NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P5+ atom.

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Materials Data on ThCo9Si2 by Materials Project

ThCo9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eighteen Co atoms. There are a spread of Th–Co bond distances ranging from 3.05–3.14 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to two equivalent Th, eight equivalent Co, and four equivalent Si atoms. All Co–Co bond lengths are 2.63 Å. All Co–Si bond lengths are 2.56 Å. In the second Co site, Co is bonded to two equivalent Th, eight Co, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing CoTh2Co8Si2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.63 Å. There are one shorter (2.35 Å) and one longer (2.38 Å) Co–Si bond lengths. Si is bonded in a 10-coordinate geometry to ten Co atoms.

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Materials Data on Ti2Mn4Si5 by Materials Project

Ti2Mn4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ti2+ is bonded in a 8-coordinate geometry to two equivalent Ti2+ and six Si+2.40- atoms. Both Ti–Ti bond lengths are 2.42 Å. There are a spread of Ti–Si bond distances ranging from 2.54–2.57 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mn–Si bond distances ranging from 2.45–2.99 Å. In the second Mn2+ site, Mn2+ is bonded to seven Si+2.40- atoms to form a mixture of distorted edge, face, and corner-sharing MnSi7 pentagonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.28–2.64 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to eight Mn2+ and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to two equivalent Ti2+ and five Mn2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Ti2+ and five Mn2+ atoms.

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Materials Data on SmCo9Si2 by Materials Project

SmCo9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eighteen Co atoms. There are a spread of Sm–Co bond distances ranging from 3.04–3.15 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to two equivalent Sm, eight equivalent Co, and four equivalent Si atoms. All Co–Co bond lengths are 2.62 Å. All Co–Si bond lengths are 2.55 Å. In the second Co site, Co is bonded to two equivalent Sm, eight Co, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing CoSm2Co8Si2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.64 Å. There are one shorter (2.36 Å) and one longer (2.38 Å) Co–Si bond lengths. Si is bonded in a 10-coordinate geometry to ten Co atoms.

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Materials Data on Sr(ScS2)2 by Materials Project

SrSc2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.03–3.20 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Sc–S bond distances ranging from 2.55–2.63 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Sc–S bond distances ranging from 2.57–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three equivalent Sc3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sr2+ and three Sc3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Sc3 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Sc3 square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sc3+ atoms.

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Materials Data on SrTa2O6 by Materials Project

SrTa2O6 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 2.57–2.72 Å. Ta5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of Ta–O bond distances ranging from 1.92–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on PrTaO4 by Materials Project

PrTaO4 crystallizes in the monoclinic P2_1/c 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 2.35–2.89 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Pr3+ and one Ta5+ atom. In the second O2- site, O2- is bonded to three equivalent Pr3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OPr3Ta tetrahedra. 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 in a 2-coordinate geometry to one Pr3+ and two equivalent Ta5+ atoms.

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Materials Data on K2SnO3 by Materials Project

K2SnO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.10 Å. Sn4+ is bonded to five O2- atoms to form distorted edge-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.96–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Sn4+ atom.

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Materials Data on Y3CuSnS7 by Materials Project

Y3CuSnS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.73–3.15 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 (2.41 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 Y3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Y3+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Cu1+ atom.

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Materials Data on SnAu by Materials Project

AuSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au is bonded in a 6-coordinate geometry to two equivalent Au and six equivalent Sn atoms. Both Au–Au bond lengths are 2.83 Å. All Au–Sn bond lengths are 2.92 Å. Sn is bonded in a 6-coordinate geometry to six equivalent Au atoms.

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Materials Data on Cs2Hg6S7 by Materials Project

Cs2Hg6S7 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.59–3.71 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.40–3.53 Å. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 trigonal pyramids. There are a spread of Hg–S bond distances ranging from 2.53–2.84 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Hg2+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and four equivalent Hg2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and four Hg2+ atoms.

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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.

36 MATERIALS SCIENCE↗
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Materials Data on SrZn11 by Materials Project

SrZn11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Sr–Zn bond distances ranging from 3.34–3.46 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.83 Å. In the second Zn site, Zn is bonded to two equivalent Sr and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnSr2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.98 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Sr and twelve Zn atoms.

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Materials Data on Th(NiP)2 by Materials Project

Th(NiP)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Th–P bond distances ranging from 2.92–3.10 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.30 Å) Ni–P bond lengths. In the second Ni1+ site, Ni1+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.31 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 4-coordinate geometry to three equivalent Th4+ and four Ni1+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four Ni1+ atoms.

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Materials Data on SrTb2O4 by Materials Project

SrTb2O4 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 2.63–2.93 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Tb–O bond distances ranging from 2.23–2.40 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Tb–O bond distances ranging from 2.27–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Tb3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tb3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Tb3+ atoms to form a mixture of edge and corner-sharing OSr2Tb3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tb3+ atoms.

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Materials Data on Hg5Au6 by Materials Project

Au6Hg5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Au1- is bonded in a 5-coordinate geometry to five equivalent Au1- and five Hg+1.20+ atoms. There are a spread of Au–Au bond distances ranging from 2.88–2.98 Å. There are a spread of Au–Hg bond distances ranging from 2.89–3.03 Å. There are two inequivalent Hg+1.20+ sites. In the first Hg+1.20+ site, Hg+1.20+ is bonded in a 6-coordinate geometry to six equivalent Au1- atoms. In the second Hg+1.20+ site, Hg+1.20+ is bonded in a 6-coordinate geometry to six equivalent Au1- atoms.

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