DOI: 10.17188/1714855
title: Materials Data on BaSr7Ti7MnO20 by Materials Project

description: BaSr7Ti7MnO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.09 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.06 Å. There are twenty-eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.14 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–3.17 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.11 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.90 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.93 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.25 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.16 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.14 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.95 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.09 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.20 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.05 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.02 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.87 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.17 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.97 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–3.17 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.04 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.16 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.06 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.03 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.10 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.16 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.14 Å. In the twenty-fifth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.14 Å. In the twenty-sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.04 Å. In the twenty-seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.01 Å. In the twenty-eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.94 Å. There are twenty-eight inequivalent Ti+3.14+ sites. In the first Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ti–O bond distances ranging from 2.00–2.22 Å. In the second Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Ti–O bond distances ranging from 1.96–2.39 Å. In the third Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Ti–O bond distances ranging from 1.98–2.41 Å. In the fourth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Ti–O bond distances ranging from 2.00–2.08 Å. In the fifth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ti–O bond distances ranging from 1.99–2.12 Å. In the sixth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ti–O bond distances ranging from 1.98–2.20 Å. In the seventh Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ti–O bond distances ranging from 1.97–2.15 Å. In the eighth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ti–O bond distances ranging from 1.99–2.09 Å. In the ninth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ti–O bond distances ranging from 2.00–2.37 Å. In the tenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the eleventh Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ti–O bond distances ranging from 2.02–2.11 Å. In the twelfth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the thirteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Ti–O bond distances ranging from 1.99–2.21 Å. In the fourteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ti–O bond distances ranging from 1.96–2.40 Å. In the fifteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ti–O bond distances ranging from 1.99–2.14 Å. In the sixteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Ti–O bond distances ranging from 1.98–2.26 Å. In the seventeenth Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.92–1.98 Å. In the eighteenth Ti+3.14+ site, Ti+3.14+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Ti–O bond distances ranging from 1.84–1.88 Å. In the nineteenth Ti+3.14+ site, Ti+3.14+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–2.00 Å. In the twentieth Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–1.97 Å. In the twenty-first Ti+3.14+ site, Ti+3.14+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Ti–O bond distances ranging from 1.87–1.96 Å. In the twenty-second Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.92–2.02 Å. In the twenty-third Ti+3.14+ site, Ti+3.14+ is bonded to four O2- atoms to form corner-sharing TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–19°. There are a spread of Ti–O bond distances ranging from 1.91–1.98 Å. In the twenty-fourth Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry