Materials Data on Sr7CaTi8O20 by Materials Project
Sr7CaTi8O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. 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 2.67–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.92 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.93 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 2.53–3.04 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 2.65–2.98 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 2.63–3.13 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 2.60–3.03 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 2.58–2.94 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 2.60–3.02 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 2.59–2.94 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 2.62–3.03 Å. In the twelfth 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 2.65–3.05 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 2.59–3.01 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 2.51–3.19 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 2.67–2.96 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 2.65–2.95 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 2.55–3.04 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.94 Å. In the nineteenth 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 2.57–2.87 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 2.67–2.96 Å. In the twenty-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 2.61–2.93 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 2.59–3.02 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 2.63–3.19 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 2.60–3.04 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 2.59–3.14 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 2.61–3.03 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 2.65–3.10 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 2.59–3.01 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.80 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.92 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.98 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.99 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 tetrahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Ti–O bond distances ranging from 1.98–2.08 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 1.98–2.08 Å. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Ti–O bond distances ranging from 1.99–2.08 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 3–7°. There are a spread of Ti–O bond distances ranging from 1.99–2.08 Å. In the fifth Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ti–O bond distances ranging from 1.99–2.05 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 4–5°. There are a spread of Ti–O bond distances ranging from 1.97–2.12 Å. In the seventh Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Ti–O bond distances ranging from 2.00–2.02 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 1–8°. There are a spread of Ti–O bond distances ranging from 1.98–2.13 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 a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Ti–O bond distances ranging from 1.97–2.15 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 tetrahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ti–O bond distances ranging from 1.98–2.15 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 6–12°. There are a spread of Ti–O bond distances ranging from 1.98–2.09 Å. In the twelfth Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ti–O bond distances ranging from 1.99–2.08 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 5–11°. There are a spread of Ti–O bond distances ranging from 1.99–2.11 Å. In the fourteenth Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ti–O bond distances ranging from 1.97–2.09 Å. In the fifteenth Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. In the sixteenth Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 1.98–2.05 Å. In the seventeenth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Ti–O bond distances ranging from 1.87–1.92 Å. In the eighteenth 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 1.90–1.96 Å. In the nineteenth 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 1.90–1.93 Å. In the twentieth 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 twenty-first 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 1.90–1.96 Å. In the twenty-second 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 twenty-third Ti3+ site, Ti3+ is bonded in a see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Ti–O bond length. In the twenty-fourth 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 twenty-fifth Ti3+ site, Ti3+ is bonded to four O2- atoms to form corner-sharing TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of Ti–O bond distances ranging from 1.89–1.91 Å. In the twenty-sixth 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 1.90–1.96 Å. In the twenty-seventh 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 tetrahedra. The corner-sharing octahedra tilt angles range from 11–27°. There are a spread of Ti–O bond distances ranging from 1.90–1.95 Å. In the twenty-eighth 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 1.90–1.96 Å. In the twenty-ninth Ti3+ site, Ti3+ is bonded to four O2- atoms to form corner-sharing TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–25°. There
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1475719
- Report Number(s):
- mp-1076695
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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