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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiZnSnO4 by Materials Project

TiZnSnO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent SnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. Zn2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (1.94 Å) and two longer (2.66 Å) Zn–O bond lengths. Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with three equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Sn–O bond distances ranging from 2.14–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Sn2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ti4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ti4+, two equivalent Zn2+, and one Sn2+ atom. In the fourth O2- site, O2- is bonded to one Ti4+ and three equivalent Sn2+ atoms to form a mixture of distorted edge and corner-sharing OTiSn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2ZnSn2O7 by Materials Project

Ti2ZnSn2O7 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ti2ZnSn2O7 sheets oriented in the (0, 1, 0) direction. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.80–1.85 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra. There is two shorter (1.98 Å) and two longer (2.01 Å) Zn–O bond length. Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one Sn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Zn2+, and one Sn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Zn2+, and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2ZnSnO6 by Materials Project

Ti2ZnSnO6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–38°. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent O2- atoms to form distorted ZnO4 tetrahedra that share corners with eight equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 71°. All Zn–O bond lengths are 2.07 Å. In the second Zn2+ site, Zn2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Zn–O bond lengths are 2.09 Å. Sn2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sn–O bond distances ranging from 2.38–2.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+, one Zn2+, and two equivalent Sn2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Sn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+, one Zn2+, and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Zn3SnO12 by Materials Project

Ti4Zn3SnO12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent SnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 36°. All Ti–O bond lengths are 1.99 Å. Zn2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Zn–O bond lengths are 2.06 Å. Sn2+ is bonded to twelve equivalent O2- atoms to form SnO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Sn–O bond lengths are 2.69 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+, one Zn2+, and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZnSnO4 by Materials Project

TiZnSnO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three ZnO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.78–1.89 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.82–1.85 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with four TiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with four TiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.00 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.27 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.25–2.30 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Zn2+, and one Sn2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Sn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Zn2+, and one Sn2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Sn2+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+, one Zn2+, and one Sn2+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Zn3SnO12 by Materials Project

Ti4Zn3SnO12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent SnO12 cuboctahedra, and faces with six equivalent ZnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ti–O bond lengths are 1.93 Å. Zn2+ is bonded to twelve equivalent O2- atoms to form ZnO12 cuboctahedra that share corners with four equivalent SnO12 cuboctahedra, corners with eight equivalent ZnO12 cuboctahedra, faces with two equivalent SnO12 cuboctahedra, faces with four equivalent ZnO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.72 Å) and eight longer (2.74 Å) Zn–O bond lengths. Sn2+ is bonded to twelve equivalent O2- atoms to form SnO12 cuboctahedra that share corners with twelve equivalent ZnO12 cuboctahedra, faces with six equivalent ZnO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Sn–O bond lengths are 2.75 Å. O2- is bonded in a distorted linear geometry to two equivalent Ti4+, three equivalent Zn2+, and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZnSnO4 by Materials Project

TiZnSnO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.80–1.86 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.02 Å) Zn–O bond length. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.19 Å. In the second Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.33 Å) and three longer (2.70 Å) Sn–O bond lengths. In the third Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Zn2+, and one Sn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Zn2+, and one Sn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Zn2+, and one Sn2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+, one Zn2+, and one Sn2+ atom.

36 MATERIALS SCIENCE↗