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DOE OSTI2020

Materials Data on Zn(InSe2)2 by Materials Project

ZnIn2Se4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with eight equivalent InSe4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.51 Å) Zn–Se bond lengths. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent In3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeO2)2 by Materials Project

ZnFe2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is two shorter (1.92 Å) and two longer (1.94 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent ZnO6 octahedra. There are two shorter (2.03 Å) and four longer (2.06 Å) Fe–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.10 Å) and two longer (2.16 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(GaS2)2 by Materials Project

ZnGa2S4 crystallizes in the tetragonal I-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(CrS2)2 by Materials Project

ZnCr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent CrS6 octahedra. All Cr–S bond lengths are 2.41 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–S bond lengths are 2.36 Å. S2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SZnCr3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CrSe2)2 by Materials Project

ZnCr2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent Se2- atoms to form CrSe6 octahedra that share corners with six equivalent ZnSe4 tetrahedra and edges with six equivalent CrSe6 octahedra. All Cr–Se bond lengths are 2.54 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–Se bond lengths are 2.49 Å. Se2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SeZnCr3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(RhO2)2 by Materials Project

ZnRh2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent RhO6 octahedra. All Rh–O bond lengths are 2.08 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent RhO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.03 Å. O2- is bonded to three equivalent Rh3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnRh3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(GaS2)2 by Materials Project

ZnGa2S4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with eight GaS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, 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 2.31 Å. In the second Ga3+ site, 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 2.31 Å. S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
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 three 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 (2.32 Å) and one longer (2.69 Å) Zn–S bond lengths. There are two inequivalent In3+ sites. In the first 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 (2.74 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 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. 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 In3+ atoms. In the third S2- site, S2- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted corner-sharing SZnIn3 tetrahedra. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zn(CO2)2 by Materials Project

ZnC2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Zn–O bond distances ranging from 2.00–2.41 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one C3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(InS2)2 by Materials Project

ZnIn2S4 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two 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 (2.32 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 (2.74 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 Zn2+ 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 to one Zn2+ and three equivalent In3+ atoms to form distorted corner-sharing SZnIn3 tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(InSe2)2 by Materials Project

ZnIn2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Zn–Se bond lengths are 2.54 Å. In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent ZnSe4 tetrahedra and edges with six equivalent InSe6 octahedra. All In–Se bond lengths are 2.78 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Zn2+ and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(GaO2)2 by Materials Project

ZnGa2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Zn–O bond lengths are 2.00 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent GaO6 octahedra. All Ga–O bond lengths are 2.02 Å. O2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing OZnGa3 trigonal pyramids.

36 MATERIALS SCIENCE↗
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.

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