DOI: 10.17188/1285156
title: Materials Data on La7Ti27Al5(CuO4)24 by Materials Project

description: La7Ti27Al5(CuO4)24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with three AlO6 octahedra and faces with five TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–2.67 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with three AlO6 octahedra and faces with five TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.65 Å. In the third La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with two equivalent AlO6 octahedra and faces with six TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.65 Å. In the fourth La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–2.62 Å. In the fifth La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with eight TiO6 octahedra. There are five shorter (2.60 Å) and seven longer (2.61 Å) La–O bond lengths. In the sixth La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.63 Å. In the seventh La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with two equivalent AlO6 octahedra and faces with six TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–2.71 Å. There are twenty-seven inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three AlO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three AlO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with four AlO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four TiO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two AlO6 octahedra, corners with four TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two AlO6 octahedra, corners with four TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the tenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. There is three shorter (1.97 Å) and three longer (1.98 Å) Ti–O bond length. In the thirteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the nineteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. There is three shorter (1.97 Å) and three longer (1.98 Å) Ti–O bond length. In the twentieth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four TiO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the twenty-first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the twenty-second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the twenty-third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the twenty-fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. In the twenty-fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. In the twenty-sixth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. In the twenty-seventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. There are twenty-four inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is one shorter (1.94 Å) and three longer (1.96 Å) Cu–O bond length. In the third Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. In the fourth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. In the fifth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.01 Å. In the sixth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are three shorter (1.99 Å) and one longer (2.03 Å) Cu–O bond lengths. In the seventh Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.01 Å. In the eighth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are three shorter (1.99 Å) and one longer (2.02 Å) Cu–O bond lengths. In the ninth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.01 Å. In the tenth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.02 Å. In the eleventh Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Cu–O bond lengths. In the twelfth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are three shorter (2.00 Å) and one longer (2.01 Å) Cu–O bond lengths. In the thirteenth Cu site, Cu