DOI: 10.17188/1475934
title: Materials Data on SrCa7FeCo7O20 by Materials Project

description: SrCa7FeCo7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first 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 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 2.47–2.80 Å. In the third 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 2.46–2.78 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 2.43–2.84 Å. There are twenty-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 2.32–2.89 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 2.30–2.90 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 2.31–2.89 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 2.34–2.91 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 2.34–2.87 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 2.32–2.86 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 2.35–2.81 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 2.31–2.89 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 2.32–2.97 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 2.32–2.86 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 2.32–2.93 Å. In the twelfth 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 2.32–2.85 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 2.30–2.92 Å. In the fourteenth 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 2.32–2.88 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 2.32–2.92 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 2.32–2.89 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 2.32–2.86 Å. In the eighteenth 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 2.35–2.89 Å. In the nineteenth 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 2.32–2.86 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 2.32–2.88 Å. In the twenty-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 2.33–2.88 Å. In the twenty-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 2.31–2.88 Å. In the twenty-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 2.34–2.85 Å. In the twenty-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 2.32–2.93 Å. In the twenty-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 2.32–2.91 Å. In the twenty-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 2.34–2.79 Å. In the twenty-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 2.32–2.89 Å. In the twenty-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 2.35–2.90 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of Fe–O bond distances ranging from 1.88–1.94 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of Fe–O bond distances ranging from 1.88–1.96 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of Fe–O bond distances ranging from 1.85–1.96 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Fe–O bond distances ranging from 1.87–1.96 Å. There are twenty-eight inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Co–O bond distances ranging from 1.88–2.23 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Co–O bond distances ranging from 1.86–2.21 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Co–O bond distances ranging from 1.90–2.22 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Co–O bond distances ranging from 1.86–2.22 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Co–O bond distances ranging from 1.90–2.24 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Co–O bond distances ranging from 1.91–2.18 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Co–O bond distances ranging from 1.89–2.18 Å. In the eighth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Co–O bond distances ranging from 1.86–2.22 Å. In the ninth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Co–O bond distances ranging from 1.85–2.23 Å. In the tenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Co–O bond distances ranging from 1.89–2.28 Å. In the eleventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Co–O bond distances ranging from 1.86–2.17 Å. In the twelfth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Co–O bond distances ranging from 1.89–2.17 Å. In the thirteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Co–O bond distances ranging from 1.94–2.24 Å. In the fourteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Co–O bond distances ranging from 1.90–2.32 Å. In the fifteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Co–O bond distances ranging from 1.85–2.17 Å. In the sixteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Co–O bond distances ranging from 1.88–2.22 Å. In the seventeenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the eighteenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 te