DOI: 10.17188/1475872
title: Materials Data on Sr3Ca5Ti3Mn5O20 by Materials Project

description: Sr3Ca5Ti3Mn5O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 2.41–3.17 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 2.45–3.10 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 2.41–2.97 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 2.39–3.01 Å. In the sixth 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 2.41–2.93 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 2.43–3.17 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 2.47–3.06 Å. In the ninth 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 2.42–2.87 Å. In the tenth 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 2.38–2.92 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 2.44–2.84 Å. In the twelfth 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 2.37–2.81 Å. There are twenty inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–3.05 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 2.26–3.00 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.84 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 2.25–3.00 Å. In the fifth 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 2.30–2.96 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.00 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.73 Å. In the eighth 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 2.33–2.79 Å. In the ninth 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 2.23–2.93 Å. In the tenth 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 2.28–2.99 Å. In the eleventh 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 2.21–2.99 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.75 Å. In the thirteenth 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 2.27–2.99 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–3.00 Å. In the fifteenth 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 2.33–2.86 Å. In the sixteenth 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 2.30–2.89 Å. In the seventeenth 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 2.30–2.97 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–3.06 Å. In the nineteenth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.01 Å. In the twentieth 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 2.25–3.01 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three TiO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Ti–O bond distances ranging from 1.93–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three TiO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three TiO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Ti–O bond distances ranging from 1.87–2.06 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three TiO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ti–O bond distances ranging from 1.86–2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three TiO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with two MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with two MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with two MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. There are twenty inequivalent Mn+2.40+ sites. In the first Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three TiO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. In the second Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three TiO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.93–2.27 Å. In the third Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four TiO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Mn–O bond distances ranging from 1.97–2.09 Å. In the fourth Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two TiO6 octahedra, corners with two MnO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Mn–O bond distances ranging from 1.99–2.09 Å. In the fifth Mn+2.40+ site, Mn+2.40+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Mn–O bond distances ranging from 1.93–2.02 Å. In the sixth Mn+2.40+ site, Mn+2.40+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Mn–O bond distances ranging from 1.89–1.98 Å. In the seventh Mn+2.40+ site, Mn+2.40+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two TiO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Mn–O bond distances ranging from 2.05–2.11 Å. In the eighth Mn+2.40+ site, Mn+2.40+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. In the ninth Mn+2.40+ site, Mn+2.40+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two TiO6 octahedra and corners with two