Title: Materials Data on Ca7MgFeCo7O20 by Materials Project

Abstract

Ca7MgFeCo7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. 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 2.32–2.87 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 2.30–2.93 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 2.33–2.87 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 2.29–2.96 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 2.34–2.92 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 2.33–2.92 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eightmore » O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.92 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 2.33–2.76 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 2.30–2.97 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 2.31–2.83 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 2.33–2.89 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 2.32–2.89 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 2.31–2.91 Å. In the fourteenth 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 2.28–2.59 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 2.35–2.96 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 2.31–2.94 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 2.28–2.88 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 2.34–2.88 Å. In the nineteenth 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 2.28–2.57 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 2.32–2.86 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 2.37–2.71 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 2.30–2.91 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 2.37–2.78 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 2.28–3.00 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 2.32–2.75 Å. In the twenty-sixth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.96 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 2.34–2.91 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 2.33–2.90 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.73 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.50 Å. In the third Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.79 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.76 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 39–40°. There are a spread of Fe–O bond distances ranging from 1.87–1.95 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 37–40°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 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 octahedral tilt angles are 39°. There are a spread of Fe–O bond distances ranging from 1.86–1.96 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 38–39°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 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 12–21°. There are a spread of Co–O bond distances ranging from 1.83–2.22 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 11–13°. There are a spread of Co–O bond distances ranging from 1.91–2.19 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 12–25°. There are a spread of Co–O bond distances ranging from 1.88–2.19 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 12–15°. There are a spread of Co–O bond distances ranging from 1.93–2.16 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 14–18°. There are a spread of Co–O bond distances ranging from 1.82–2.17 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 11–14°. There are a spread of Co–O bond distances ranging from 1.90–2.21 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 10–19°. There are a spread of Co–O bond distances ranging from 1.90–2.14 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 9–15°. There are a spread of Co–O bond distances ranging from 1.86–2.16 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 10–25°. There are a spread of Co–O bond distances ranging from 1.83–2.20 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 9–14°. There are a spread of Co–O bond distances ranging from 1.92–2.20 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 14–19°. There are a spread of Co–O bond distances ranging from 1.83–2.21 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 11–15°. There are a spread of Co–O bond distances ranging from 1.86–2.16 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 11–15°. There are a spread of Co–O bond distances ranging from 1.90–2.19 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 12–15°. There are a spread of Co–O bond distances ranging from 1.91–2.21 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 14–21°. There are a spread of Co–O bond distances ranging from 1.83–2.17 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 11–13°. There are a spread of Co–O bond distances ranging from 1.91–2.20 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 30–53°. 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 tetrahed« less

Authors:

The Materials Project

Publication Date:

Sat Jun 02 00:00:00 EDT 2018

Other Number(s):

mp-1099907

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Ca7MgFeCo7O20; Ca-Co-Fe-Mg-O

OSTI Identifier:

1475620

DOI:

https://doi.org/10.17188/1475620