DOI: 10.17188/1475772
title: Materials Data on BaSr7Ti8O20 by Materials Project

description: BaSr7Ti8O20 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 2.72–2.93 Å. In the second 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 2.73–3.03 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 2.76–3.06 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 2.76–3.01 Å. There are twenty-eight inequivalent Sr2+ sites. In the 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 2.58–3.20 Å. In the second 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 2.60–3.19 Å. In the 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 2.60–3.19 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 2.63–2.86 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 2.59–3.18 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 2.57–3.19 Å. In the seventh 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 2.63–3.23 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 2.65–3.10 Å. In the ninth 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 2.65–3.21 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 2.58–3.02 Å. In the eleventh 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 2.63–3.20 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 2.60–3.11 Å. In the thirteenth 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 2.64–3.24 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 2.65–2.88 Å. In the fifteenth 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 2.59–3.19 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 2.60–3.15 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 2.65–3.12 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 2.60–3.18 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 2.66–3.06 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 2.59–3.20 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 2.60–3.02 Å. In the twenty-second 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 2.63–3.20 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 2.58–3.11 Å. In the twenty-fourth 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 2.65–3.21 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 2.64–3.12 Å. In the twenty-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 2.64–3.19 Å. In the twenty-seventh 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 2.57–3.25 Å. In the twenty-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 2.65–3.22 Å. There are thirty-two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ti–O bond distances ranging from 2.00–2.11 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra 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 2.00–2.08 Å. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ti–O bond distances ranging from 1.99–2.07 Å. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. In the fifth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and corners with two TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ti–O bond distances ranging from 1.99–2.11 Å. In the sixth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the seventh Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Ti–O bond distances ranging from 1.98–2.09 Å. In the eighth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and corners with two TiO4 trigonal pyramids. 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 ninth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and corners with two TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Ti–O bond distances ranging from 1.99–2.09 Å. In the tenth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ti–O bond distances ranging from 1.99–2.08 Å. In the eleventh Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ti–O bond distances ranging from 1.99–2.08 Å. In the twelfth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. In the thirteenth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the fourteenth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and corners with two TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the fifteenth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra 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 1.99–2.10 Å. In the sixteenth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra 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 1.99–2.05 Å. In the seventeenth Ti3+ site, Ti3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–1.95 Å. In the eighteenth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 trigonal pyramids that share corners with two TiO6 octahedra and corners with two TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Ti–O bond distances ranging from 1.90–1.93 Å. In the nineteenth Ti3+ site, Ti3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.88–1.96 Å. In the twentieth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 trigonal pyramids that share corners with two TiO6 octahedra and corners with two TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Ti–O bond distances ranging from 1.89–1.94 Å. In the twenty-first Ti3+ site, Ti3+ is bonded to four O2- atoms to form corner-sharing TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Ti–O bond distances ranging from 1.89–1.94 Å. In the twenty-second Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 trigonal pyramids that share corners with two TiO6 octahedra and corners with two TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Ti–O bond distances ranging from 1.88–1.94 Å. In the twenty-third Ti3+ site, Ti3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.91–1.96 Å. In the twenty-fourth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 trigonal pyramids that share corners with two TiO6 octahedra and corners with two TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Ti–O bond distanc