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DOE OSTI2020

Materials Data on Zn(InS2)2 by Materials Project

ZnIn2S4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of six ZnIn2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.33 Å) and one longer (2.70 Å) Zn–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent InS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.46 Å) and three longer (2.51 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six equivalent InS6 octahedra. There are three shorter (2.59 Å) and three longer (2.75 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the fourth S2- site, S2- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted corner-sharing SZnIn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(InS2)2 by Materials Project

ZnIn2S4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one ZnIn2S4 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three InS6 octahedra, corners with two equivalent ZnS4 tetrahedra, and corners with four equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Zn–S bond distances ranging from 2.36–2.42 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four equivalent InS4 tetrahedra, and edges with six InS6 octahedra. There are two shorter (2.63 Å) and four longer (2.67 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three InS6 octahedra, corners with two equivalent InS4 tetrahedra, and corners with four equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of In–S bond distances ranging from 2.45–2.57 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and edges with six InS6 octahedra. There are two shorter (2.64 Å) and four longer (2.68 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one In3+ atom. In the third S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 trigonal pyramids. In the fourth S2- site, S2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SZnIn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeS2)2 by Materials Project

ZnFe2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.29 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Zn–S bond lengths are 2.33 Å. S2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SZnFe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeO2)2 by Materials Project

ZnFe2O4 is Spinel structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.03 Å) and four longer (2.05 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (1.99 Å) and two longer (2.01 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.02 Å) and four longer (2.05 Å) Fe–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is one shorter (1.97 Å) and three longer (2.01 Å) Zn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the second O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the third O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeO2)2 by Materials Project

ZnFe2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Fe–O bond distances ranging from 1.97–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.22–2.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded to three equivalent Fe3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Fe3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Fe3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Fe3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(SnO2)2 by Materials Project

ZnSn2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.70–2.82 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sn–O bond distances ranging from 2.15–2.24 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sn–O bond distances ranging from 2.15–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Zn2+ and three equivalent Sn3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Zn2+ and three Sn3+ atoms. In the third O2- site, O2- is bonded to two equivalent Zn2+ and three equivalent Sn3+ atoms to form distorted edge-sharing OZn2Sn3 square pyramids. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NF2)2 by Materials Project

ZnN2F4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of four monofluoroamine molecules and two ZnF2 sheets oriented in the (0, 0, 1) direction. In each ZnF2 sheet, Zn2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Zn–F bond lengths are 1.97 Å. F1- is bonded in a linear geometry to two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(GaS2)2 by Materials Project

ZnGa2S4 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with eight equivalent GaS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(GaS2)2 by Materials Project

ZnGa2S4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ZnGa2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent GaS4 tetrahedra and edges with six equivalent ZnS6 octahedra. All Zn–S bond lengths are 2.51 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent ZnS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.21 Å) and three longer (2.38 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SZn3Ga trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(GaS2)2 by Materials Project

ZnGa2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent GaS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–S bond lengths are 2.36 Å. Ga3+ is bonded to six equivalent S2- atoms to form GaS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent GaS6 octahedra. All Ga–S bond lengths are 2.47 Å. S2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SZnGa3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(GaS2)2 by Materials Project

ZnGa2S4 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Zn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.84 Å) and four longer (2.97 Å) Zn–S bond lengths. Ga3+ is bonded to four S2- atoms to form edge-sharing GaS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.35 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Zn2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to two equivalent Zn2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SZn2Ga2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(N3O8)2 by Materials Project

ZnO8N2(NO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules; eight hydroxylamine, n-hydroxy- molecules; and two ZnO8 clusters. In each ZnO8 cluster, Zn2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Zn–O bond lengths are 1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and one O2- atom. The O–O bond length is 1.32 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.72 Å) O–O bond length. In the third O2- site, O2- is bonded in a distorted water-like geometry to two O2- atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(GaS2)2 by Materials Project

ZnGa2S4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three ZnGa2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.25 Å) and one longer (2.62 Å) Zn–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and edges with six equivalent GaS6 octahedra. There are three shorter (2.44 Å) and three longer (2.59 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.27 Å) and three longer (2.36 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the third S2- site, S2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form corner-sharing SZnGa3 tetrahedra. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(GaS2)2 by Materials Project

ZnGa2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with four equivalent ZnS6 octahedra, corners with four equivalent GaS6 octahedra, corners with four equivalent GaS4 tetrahedra, edges with two equivalent GaS6 octahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Zn–S bond distances ranging from 2.51–2.67 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS6 octahedra, corners with four equivalent ZnS6 octahedra, an edgeedge with one ZnS6 octahedra, and edges with two equivalent GaS6 octahedra. The corner-sharing octahedra tilt angles range from 60–67°. There are a spread of Ga–S bond distances ranging from 2.26–2.31 Å. In the second Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with four equivalent ZnS6 octahedra, corners with two equivalent GaS4 tetrahedra, edges with two equivalent ZnS6 octahedra, edges with two equivalent GaS6 octahedra, and edges with two equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ga–S bond distances ranging from 2.48–2.52 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Zn2+ and three Ga3+ atoms to form distorted corner-sharing SZnGa3 tetrahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Zn2+ and three Ga3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Zn2+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(GaS2)2 by Materials Project

ZnGa2S4 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two ZnGa2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.26 Å) and one longer (2.60 Å) Zn–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and edges with six equivalent GaS6 octahedra. There are three shorter (2.45 Å) and three longer (2.59 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.28 Å) and three longer (2.36 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the third S2- site, S2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form corner-sharing SZnGa3 tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(AgI2)2 by Materials Project

Ag2ZnI4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ag1+ is bonded to four I1- atoms to form AgI4 tetrahedra that share corners with four equivalent AgI4 tetrahedra and corners with four equivalent ZnI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.86–2.89 Å. Zn2+ is bonded to four I1- atoms to form ZnI4 tetrahedra that share corners with eight equivalent AgI4 tetrahedra. There are a spread of Zn–I bond distances ranging from 2.65–2.68 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to two equivalent Ag1+ and one Zn2+ atom. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to two equivalent Ag1+ and one Zn2+ atom. In the third I1- site, I1- is bonded in a trigonal non-coplanar geometry to two equivalent Ag1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(IrO2)2 by Materials Project

ZnIr2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ir3+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent IrO6 octahedra. All Ir–O bond lengths are 2.10 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.05 Å. O2- is bonded to three equivalent Ir3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnIr3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(BrN)2 by Materials Project

(N2)Zn(Br)2 crystallizes in the orthorhombic Imma space group. The structure is zero-dimensional and consists of four diaminozinc molecules and eight hydrobromic acid molecules.

36 MATERIALS SCIENCE↗