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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnIn2O4 by Materials Project

ZnIn2O4 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 InO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Zn–O bond lengths are 2.06 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.21 Å. O2- 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 ZnIn2O4 by Materials Project

ZnIn2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.87–1.97 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of In–O bond distances ranging from 2.18–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of In–O bond distances ranging from 2.19–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 tetrahedra that share corners with seven OIn4 tetrahedra, corners with five equivalent OZnIn3 trigonal pyramids, edges with two equivalent OIn4 tetrahedra, and an edgeedge with one OZnIn3 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with seven OIn4 tetrahedra, a cornercorner with one OZnIn3 trigonal pyramid, and edges with two equivalent OZnIn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 trigonal pyramids that share corners with six OIn4 tetrahedra, corners with two equivalent OZnIn3 trigonal pyramids, and edges with three OIn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3In2O6 by Materials Project

Zn3In2O6 is Aluminum carbonitride-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and corners with three equivalent InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are one shorter (1.97 Å) and three longer (2.09 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with nine ZnO5 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are one shorter (2.00 Å) and three longer (2.06 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 tetrahedra that share corners with nine ZnO4 tetrahedra and edges with three equivalent InO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.67 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six equivalent InO6 octahedra. There are three shorter (2.24 Å) and three longer (2.26 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with three equivalent ZnO4 tetrahedra, corners with six equivalent InO5 trigonal bipyramids, and edges with three equivalent ZnO5 tetrahedra. There are a spread of In–O bond distances ranging from 2.00–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the second O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and three equivalent In3+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the fifth O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form OZnIn3 tetrahedra that share corners with twelve OZn4 tetrahedra and edges with three equivalent OZnIn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4In2O7 by Materials Project

Zn4In2O7 is Aluminum carbonitride-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with nine ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are one shorter (1.99 Å) and three longer (2.06 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine ZnO4 tetrahedra and corners with three equivalent InO5 trigonal bipyramids. There are one shorter (1.99 Å) and three longer (2.07 Å) Zn–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.25 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with six equivalent ZnO4 tetrahedra and corners with six equivalent InO5 trigonal bipyramids. There are three shorter (1.98 Å) and two longer (2.22 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the second O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗