DOI: 10.17188/1652157
title: Materials Data on Ba3Sr5Ti8O20 by Materials Project

description: Ba3Sr5Ti8O20 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 2.78–3.00 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 2.77–3.15 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 2.77–3.10 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 2.79–3.17 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 2.69–3.13 Å. In the sixth 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 2.77–3.25 Å. In the seventh 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 2.77–3.21 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 2.76–3.14 Å. In the ninth 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 2.77–3.13 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 2.77–3.16 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 2.79–3.12 Å. In the twelfth 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 2.76–3.15 Å. There are twenty 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 2.59–3.17 Å. In the second 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 2.58–2.84 Å. In the third 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 2.55–2.86 Å. In the 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 2.61–3.20 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 2.60–3.06 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 2.65–2.96 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 2.57–3.14 Å. In the eighth 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 2.58–3.00 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 2.65–2.96 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 2.57–3.15 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.94 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.88 Å. In the thirteenth 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 2.57–2.86 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 2.57–3.13 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 2.64–3.02 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 2.60–3.18 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 2.63–3.10 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 2.58–3.18 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 2.63–2.97 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 2.59–3.14 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 2–4°. There are a spread of Ti–O bond distances ranging from 2.02–2.12 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 corners with two TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ti–O bond distances ranging from 2.02–2.07 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 corners with two TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ti–O bond distances ranging from 2.01–2.14 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 corners with two TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Ti–O bond distances ranging from 2.02–2.06 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 1–5°. There are a spread of Ti–O bond distances ranging from 2.01–2.14 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 5–8°. There are a spread of Ti–O bond distances ranging from 2.02–2.07 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 corners with two TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ti–O bond distances ranging from 2.01–2.15 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 a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ti–O bond distances ranging from 2.01–2.06 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 1–5°. There are a spread of Ti–O bond distances ranging from 2.01–2.13 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 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 2.01–2.07 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 1–4°. There are a spread of Ti–O bond distances ranging from 2.02–2.14 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 corners with two TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ti–O bond distances ranging from 2.03–2.06 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 corners with two TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ti–O bond distances ranging from 2.00–2.15 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 8–9°. There are a spread of Ti–O bond distances ranging from 2.02–2.06 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 1–4°. There are a spread of Ti–O bond distances ranging from 2.02–2.13 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 6–8°. There are a spread of Ti–O bond distances ranging from 2.01–2.06 Å. In the seventeenth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 trigonal pyramids that share corners with two TiO6 octahedra and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Ti–O bond distances ranging from 1.93–1.96 Å. In the eighteenth Ti3+ site, Ti3+ is bonded to four O2- atoms to form distorted TiO4 trigonal pyramids that share corners with two TiO6 octahedra and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 15–21°. There is two shorter (1.92 Å) and two longer (1.93 Å) Ti–O bond length. In the nineteenth 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 10–16°. There are a spread of Ti–O bond distances ranging from 1.91–1.96 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 11–22°. There is one shorter (1.91 Å) and three longer (1.92 Å) Ti–O bond length. In the twenty-first Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 trigonal pyramids that share corners with two TiO6 octahedra and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Ti–O bond distances ranging from 1.90–1.96 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 a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Ti–O bond distances ranging from 1.89–1.92 Å. In the twenty-third Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 trigonal pyramids that share corners with two TiO6 octahedr