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DOE OSTI2020

Materials Data on TiZnO3 by Materials Project

ZnTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent ZnO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (1.89 Å) and three longer (2.11 Å) Ti–O bond lengths. Zn2+ is bonded to six equivalent O2- atoms to form distorted ZnO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent ZnO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (2.05 Å) and three longer (2.26 Å) Zn–O bond lengths. O2- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Zn2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Zn2O8 by Materials Project

Zn2Ti3O8 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There is three shorter (1.98 Å) and one longer (1.99 Å) Zn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ti4+ and one Zn2+ atom to form distorted corner-sharing OTi3Zn trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ti4+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZn2O4 by Materials Project

Zn2TiO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent ZnO6 octahedra. There is two shorter (1.97 Å) and four longer (2.01 Å) Ti–O bond length. 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 TiO6 octahedra and corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are two shorter (1.99 Å) and two longer (2.03 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 TiO6 octahedra. There are four shorter (2.07 Å) and two longer (2.23 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 one Ti4+ and three Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ti4+ and two Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Zn2O8 by Materials Project

Zn2Ti3O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four equivalent TiO6 octahedra. There are four shorter (1.95 Å) and two longer (2.06 Å) Ti–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are three shorter (1.97 Å) and one longer (2.03 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ti4+ and one Zn2+ atom to form distorted corner-sharing OTi3Zn trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ti4+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZn2O4 by Materials Project

Zn2TiO4 is Spinel-like structured and crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent ZnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 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 corners with six equivalent TiO6 octahedra and corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. All Zn–O bond lengths are 2.00 Å. 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 TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZnO3 by Materials Project

ZnTiO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with four equivalent ZnO5 trigonal bipyramids, edges with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.79–2.02 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with four equivalent TiO5 trigonal bipyramids, edges with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.93–2.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ti4+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4ZnO8 by Materials Project

Ti4ZnO8 is zeta iron carbide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.97–2.05 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.80 Å) and two longer (2.84 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.50+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.50+ and two equivalent Zn2+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2ZnO4 by Materials Project

ZnTi2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.34 Å) and two longer (2.41 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the fifth O2- site, O2- is bonded to three Ti3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTi3Zn2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three Ti3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTi3Zn2 trigonal bipyramids. In the seventh O2- site, O2- is bonded to three Ti3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTi3Zn2 trigonal bipyramids. In the eighth O2- site, O2- is bonded to three Ti3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTi3Zn2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4ZnO8 by Materials Project

Ti4ZnO8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–2.40 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent ZnO5 square pyramids, edges with four TiO6 octahedra, and a faceface with one ZnO5 square pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.92–2.23 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent ZnO5 square pyramids, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.94–2.10 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two equivalent ZnO5 square pyramids, edges with two equivalent TiO6 octahedra, and an edgeedge with one ZnO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–O bond distances ranging from 1.98–2.13 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with six TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent ZnO5 square pyramids, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Zn–O bond distances ranging from 2.08–2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to three Ti+3.50+ and one Zn2+ atom to form distorted OTi3Zn trigonal pyramids that share corners with two equivalent OTi3Zn trigonal pyramids, edges with two equivalent OTi3Zn2 square pyramids, and edges with two equivalent OTi3Zn2 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.50+ atoms. In the sixth O2- site, O2- is bonded to three Ti+3.50+ and two equivalent Zn2+ atoms to form distorted OTi3Zn2 trigonal bipyramids that share corners with two equivalent OTi3Zn2 square pyramids, an edgeedge with one OTi3Zn2 square pyramid, edges with two equivalent OTi3Zn2 trigonal bipyramids, and edges with two equivalent OTi3Zn trigonal pyramids. In the seventh O2- site, O2- is bonded to three Ti+3.50+ and two equivalent Zn2+ atoms to form OTi3Zn2 square pyramids that share corners with two equivalent OTi3Zn2 trigonal bipyramids, edges with two equivalent OTi3Zn2 square pyramids, an edgeedge with one OTi3Zn2 trigonal bipyramid, and edges with two equivalent OTi3Zn trigonal pyramids. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2ZnO5 by Materials Project

Ti2ZnO5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ti4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.76–2.13 Å. Zn2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.28–2.71 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4ZnO8 by Materials Project

Ti4ZnO8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent ZnO6 octahedra and edges with six TiO6 octahedra. There is two shorter (1.98 Å) and four longer (2.01 Å) Ti–O bond length. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO6 octahedra and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ti–O bond lengths are 2.09 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Zn–O bond lengths are 2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Zn3O7 by Materials Project

Ti2Zn3O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ti–O bond distances ranging from 1.96–2.02 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.20 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three equivalent Zn2+ atoms to form corner-sharing OTiZn3 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OTi2Zn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZnO2 by Materials Project

Ti(Zn)O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.99–2.17 Å. In the second Ti2+ site, Ti2+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with two equivalent TiO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the third Ti2+ site, Ti2+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent ZnO5 square pyramids, edges with two equivalent TiO5 trigonal bipyramids, and a faceface with one ZnO5 square pyramid. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the fourth Ti2+ site, Ti2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.97–2.20 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one TiO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.07–2.28 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 square pyramids that share corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent ZnO5 square pyramids, and a faceface with one TiO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.10–2.54 Å. In the third Zn2+ site, Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.29 Å. In the fourth Zn2+ site, Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti2+ and one Zn2+ atom. In the second O2- site, O2- is bonded to three Ti2+ and two equivalent Zn2+ atoms to form OTi3Zn2 square pyramids that share corners with four OTi2Zn3 trigonal bipyramids, edges with two equivalent OTi3Zn2 square pyramids, and edges with three OTi2Zn3 trigonal bipyramids. In the third O2- site, O2- is bonded to three Ti2+ and two equivalent Zn2+ atoms to form OTi3Zn2 square pyramids that share corners with four OTi2Zn3 trigonal bipyramids, edges with two equivalent OTi3Zn2 square pyramids, and edges with three OTi2Zn3 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti2+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded to two equivalent Ti2+ and three Zn2+ atoms to form distorted OTi2Zn3 trigonal bipyramids that share corners with three OTi2Zn3 trigonal bipyramids, edges with two equivalent OTi3Zn2 square pyramids, and edges with three OTi2Zn3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two equivalent Ti2+ and three Zn2+ atoms to form distorted OTi2Zn3 trigonal bipyramids that share corners with four OTi3Zn2 square pyramids, corners with three OTi2Zn3 trigonal bipyramids, an edgeedge with one OTi3Zn2 square pyramid, and edges with three OTi2Zn3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two equivalent Ti2+ and three Zn2+ atoms to form distorted OTi2Zn3 trigonal bipyramids that share corners with three OTi2Zn3 trigonal bipyramids, edges with two equivalent OTi3Zn2 square pyramids, and edges with three OTi2Zn3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two equivalent Ti2+ and three Zn2+ atoms to form distorted OTi2Zn3 trigonal bipyramids that share corners with four OTi3Zn2 square pyramids, corners with three OTi2Zn3 trigonal bipyramids, an edgeedge with one OTi3Zn2 square pyramid, and edges with three OTi2Zn3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZnO3 by Materials Project

ZnTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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 and faces with eight equivalent ZnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.92 Å. 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 TiO6 octahedra. All Zn–O bond lengths are 2.72 Å. O2- is bonded in a distorted linear geometry to two equivalent Ti4+ and four equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗