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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnSnO3 by Materials Project

ZnSnO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Zn2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.03 Å) and three longer (2.36 Å) Zn–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.07 Å) and three longer (2.13 Å) Sn–O bond lengths. O2- is bonded to two equivalent Zn2+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OZn2Sn2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSnO3 by Materials Project

ZnSnO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zn2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.06 Å) and three longer (2.34 Å) Zn–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form edge-sharing SnO6 octahedra. There are three shorter (2.07 Å) and three longer (2.15 Å) Sn–O bond lengths. O2- is bonded to two equivalent Zn2+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OZn2Sn2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2SnO4 by Materials Project

Zn2SnO4 is Spinel-like structured and crystallizes in the orthorhombic Imma 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 six equivalent ZnO6 octahedra and corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are two shorter (2.01 Å) and two longer (2.05 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four equivalent SnO6 octahedra. There are four shorter (2.12 Å) and two longer (2.20 Å) Zn–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four equivalent ZnO6 octahedra. There are two shorter (2.07 Å) and four longer (2.13 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Zn2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OZn3Sn trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Zn2+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSnO3 by Materials Project

ZnSnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.13 Å. Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Sn–O bond distances ranging from 2.06–2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Zn2+ and two equivalent Sn4+ atoms to form distorted corner-sharing OZn2Sn2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Sn3O8 by Materials Project

Zn2Sn3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.24 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are two shorter (2.07 Å) and four longer (2.12 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the third O2- site, O2- is bonded to two equivalent Zn2+ and two Sn4+ atoms to form a mixture of distorted corner and edge-sharing OZn2Sn2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Sn9O13 by Materials Project

Zn2Sn9O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Zn2Sn9O13 sheet oriented in the (0, 1, -1) direction. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three SnO6 octahedra and edges with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Zn–O bond distances ranging from 2.02–2.48 Å. There are five inequivalent Sn+2.44+ sites. In the first Sn+2.44+ site, Sn+2.44+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and edges with two equivalent SnO6 octahedra. There are four shorter (2.09 Å) and two longer (2.10 Å) Sn–O bond lengths. In the second Sn+2.44+ site, Sn+2.44+ is bonded in a bent 120 degrees geometry to two O2- atoms. There are one shorter (2.18 Å) and one longer (2.36 Å) Sn–O bond lengths. In the third Sn+2.44+ site, Sn+2.44+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.08–2.18 Å. In the fourth Sn+2.44+ site, Sn+2.44+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sn–O bond distances ranging from 2.01–2.16 Å. In the fifth Sn+2.44+ site, Sn+2.44+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.15 Å) and one longer (2.21 Å) Sn–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Sn+2.44+ atoms. In the second O2- site, O2- is bonded to two equivalent Zn2+ and two Sn+2.44+ atoms to form corner-sharing OZn2Sn2 tetrahedra. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.44+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.44+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one Sn+2.44+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Zn2+ and three Sn+2.44+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.44+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSnO3 by Materials Project

ZnSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zn2+ is bonded to twelve equivalent O2- atoms to form ZnO12 cuboctahedra that share corners with twelve equivalent ZnO12 cuboctahedra, faces with six equivalent ZnO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. All Zn–O bond lengths are 2.85 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight equivalent ZnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.01 Å. O2- is bonded in a linear geometry to four equivalent Zn2+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗