DOI: 10.17188/1284365
title: Materials Data on TaTi9Al3Zn23O48 by Materials Project

description: Ti9TaZn23Al3O48 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.15 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two TiO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.15 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two TiO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.15 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two TiO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.14 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one TaO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.14 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one TaO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.18 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two TiO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two AlO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.11 Å. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two AlO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two TiO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Ta–O bond distances ranging from 2.00–2.03 Å. There are twenty-three inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent AlO6 octahedra, corners with four TiO6 octahedra, and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Zn–O bond distances ranging from 1.97–2.02 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with six TiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Zn–O bond distances ranging from 1.98–2.06 Å. In the fourth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.22 Å. In the fifth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.22 Å. In the sixth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one TaO6 octahedra, corners with five TiO6 octahedra, and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. In the seventh Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with six TiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Zn–O bond distances ranging from 1.96–2.03 Å. In the eighth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.22 Å. In the ninth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.22 Å. In the tenth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two equivalent TaO6 octahedra, corners with three equivalent TiO6 octahedra, and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Zn–O bond distances ranging from 1.96–2.06 Å. In the eleventh Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent TaO6 octahedra, corners with four TiO6 octahedra, and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Zn–O bond distances ranging from 1.96–2.03 Å. In the twelfth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two TiO6 octahedra, edges with two equivalent TaO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.20 Å. In the thirteenth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two TiO6 octahedra, edges with two equivalent TaO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.20 Å. In the fourteenth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three AlO6 octahedra, corners with four TiO6 octahedra, and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. In the fifteenth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one TaO6 octahedra, corners with two equivalent AlO6 octahedra, corners with three equivalent TiO6 octahedra, and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. In the sixteenth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two TiO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.25 Å. In the seventeenth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two TiO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.23 Å. In the eighteenth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three AlO6 octahedra, corners with four ZnO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Zn–O bond distances ranging from 1.99–2.10 Å. In the nineteenth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.15 Å. In the twentieth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three AlO6 octahedra, corners with four TiO6 octahedra, and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Zn–O bond distances ranging from 1.97–2.03 Å. In the twenty-first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two TiO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.22 Å. In the twenty-second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three AlO6 octahedra, corners with four ZnO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Zn–O bond distances ranging from 1.98–2.11 Å. In the twenty-third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two TiO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.26 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two TiO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–2.02 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Al–O bond distances ranging from 1.94–2.04 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two TiO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–2.01 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded to one Ti and three Zn atoms to form corner-sharing OTiZn3 tetrahedra. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Ti and three Zn atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to two Ti and two Zn atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to two Ti and two Zn atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Ti and two Zn atoms. In the sixth O site, O is bonded to one Ti and three Zn atoms to form distorted corner-sharing OTiZn3 tetrahedra. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to one Ti and three Zn atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to two Ti and two Zn atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to two Ti and two Zn atoms. In the tenth O site, O is bonded to one Ti and three Zn atoms to form distorted co