Materials Data on Ba3Sr5Ti7MnO20 by Materials Project

Abstract

Ba3Sr5Ti7MnO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 2.80–2.96 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 2.78–3.14 Å. In the third 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 2.77–3.07 Å. In the fourth 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 2.77–3.17 Å. In the fifth 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 2.71–3.14 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.21 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.13 Å. In the eighth 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 2.76–3.13 Å. In the ninth 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 2.79–3.10 Å. In the tenth 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 2.78–3.11 Å. In the eleventh 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 2.77–3.14 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.98 Å. There are twenty inequivalent Sr2+ sites. In the first 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 2.48–2.95 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 2.42–3.19 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 2.48–3.07 Å. In the fourth 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 2.46–3.05 Å. In the 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 2.59–3.09 Å. In the 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 2.42–3.03 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 2.61–2.97 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 2.60–3.06 Å. In the ninth 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 2.58–2.89 Å. In the tenth 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 2.38–3.20 Å. In the eleventh 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 2.49–2.98 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.08 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 2.51–3.08 Å. In the fourteenth 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 2.59–3.07 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 2.52–3.06 Å. In the sixteenth 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 2.65–3.17 Å. In the seventeenth 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 2.45–3.12 Å. In the eighteenth 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 2.61–3.16 Å. In the nineteenth 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 2.59–3.02 Å. In the twentieth 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 2.63–3.10 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 corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ti–O bond distances ranging from 2.00–2.23 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, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Ti–O bond distances ranging from 2.00–2.27 Å. In the third Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ti–O bond distances ranging from 1.97–2.61 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, a cornercorner with one TiO4 trigonal pyramid, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ti–O bond distances ranging from 2.01–2.07 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 3–7°. There are a spread of Ti–O bond distances ranging from 2.00–2.15 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 1–7°. There are a spread of Ti–O bond distances ranging from 1.99–2.20 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 0–4°. There are a spread of Ti–O bond distances ranging from 1.93–2.27 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 and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ti–O bond distances ranging from 1.99–2.06 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 and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ti–O bond distances ranging from 2.00–2.46 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 4–6°. There are a spread of Ti–O bond distances ranging from 1.96–2.09 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 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 2.02–2.14 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 5–11°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 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, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ti–O bond distances ranging from 1.99–2.18 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 1–11°. There are a spread of Ti–O bond distances ranging from 1.95–2.33 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, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ti–O bond distances ranging from 1.99–2.19 Å. In the sixteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Ti–O bond distances ranging from 2.00–2.22 Å. In the seventeenth 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 1.92–1.97 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 and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of Ti–O bond distances ranging from 1.83–1.89 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 1.89–2.01 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 1.87–1.97 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 and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Ti–O bond distances ranging from 1.85–1.97 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 1.92–1.94 Å. In the twenty-third 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 1.90–2.02 Å. In the twenty-fourth Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.91 Å) and three longer (1.96 Å) Ti–O bond length. In the twenty-fifth 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 a