DOI: 10.17188/1476018
title: Materials Data on Sr6Ca2Mn5Fe3O20 by Materials Project

description: Sr6Ca2Mn5Fe3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four 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 2.48–3.02 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 2.50–3.02 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 2.47–3.02 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 2.54–2.96 Å. In the fifth 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 2.47–3.01 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 2.47–3.14 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 2.53–2.97 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 2.51–2.96 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 2.47–3.05 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 2.49–3.00 Å. In the eleventh 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 2.47–3.05 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 2.44–3.16 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 2.50–3.02 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 2.54–3.02 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 2.47–3.01 Å. In the sixteenth 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 2.45–3.15 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 2.49–3.01 Å. In the eighteenth 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 2.55–2.95 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 2.47–3.04 Å. In the twentieth 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 2.52–3.00 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 2.47–3.06 Å. In the twenty-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 2.54–2.98 Å. In the twenty-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 2.45–3.14 Å. In the twenty-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 2.54–2.97 Å. There are eight 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 2.38–2.93 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 2.35–2.94 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.00 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 2.34–2.97 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 2.38–2.87 Å. In the sixth 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 2.36–2.85 Å. In the seventh 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 2.34–2.89 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 2.38–2.88 Å. There are twenty inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Mn–O bond distances ranging from 1.94–2.30 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Mn–O bond distances ranging from 1.94–2.29 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 1.94–2.29 Å. In the fifth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Mn–O bond distances ranging from 1.88–2.03 Å. In the sixth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share 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 21–26°. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the seventh Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Mn–O bond distances ranging from 1.88–2.02 Å. In the ninth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–27°. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the tenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the eleventh Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Mn–O bond distances ranging from 1.88–2.02 Å. In the twelfth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Mn–O bond distances ranging from 1.88–2.02 Å. In the fifteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Mn–O bond distances ranging from 1.88–2.03 Å. In the sixteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. In the seventeenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the eighteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Mn–O bond distances ranging from 1.89–2.04 Å. In the nineteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of Mn–O bond distances ranging from 1.87–2.04 Å. In the twentieth Mn3+ site, Mn3+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Fe–O bond distances ran