Title: Materials Data on Sr2Ca6FeCo7O20 by Materials Project

Abstract

Sr2Ca6FeCo7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.45–2.88 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 2.47–2.84 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 2.42–2.92 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 2.43–2.89 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 2.47–3.06 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 2.47–2.73 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eightmore » O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.85 Å. In the eighth 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 2.43–2.89 Å. There are twenty-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 2.32–2.92 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 2.31–2.83 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 2.32–2.90 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 2.28–2.93 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 2.30–2.93 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 2.41–2.81 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 2.33–2.86 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 2.34–2.84 Å. In the ninth 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 2.30–3.01 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 2.35–2.88 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 2.31–2.86 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 2.35–2.94 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 2.33–2.89 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 2.33–2.90 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 2.32–2.87 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 2.32–2.94 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 2.35–2.94 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 2.37–2.81 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 2.33–2.73 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 2.35–2.90 Å. In the twenty-first 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 2.34–2.65 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 2.30–2.87 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 2.33–2.89 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 2.34–2.94 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 28–38°. There are a spread of Fe–O bond distances ranging from 1.87–1.96 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 31–39°. 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 34°. There are a spread of Fe–O bond distances ranging from 1.87–1.95 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 31–36°. 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 11–15°. There are a spread of Co–O bond distances ranging from 1.92–2.21 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 4–10°. There are a spread of Co–O bond distances ranging from 1.86–2.36 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 8–13°. There are a spread of Co–O bond distances ranging from 1.85–2.29 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 8–15°. There are a spread of Co–O bond distances ranging from 1.94–2.17 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 10–13°. There are a spread of Co–O bond distances ranging from 1.84–2.22 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 1.96–2.20 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 8–12°. There are a spread of Co–O bond distances ranging from 1.93–2.19 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 7–14°. There are a spread of Co–O bond distances ranging from 1.90–2.26 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 10–12°. There are a spread of Co–O bond distances ranging from 1.87–2.18 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 4–10°. There are a spread of Co–O bond distances ranging from 1.84–2.28 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 8–13°. There are a spread of Co–O bond distances ranging from 1.92–2.27 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 10–13°. There are a spread of Co–O bond distances ranging from 1.90–2.22 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 8–15°. There are a spread of Co–O bond distances ranging from 1.89–2.35 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 7–15°. There are a spread of Co–O bond distances ranging from 1.91–2.35 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 11–13°. 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 8–11°. There are a spread of Co–O bond distances ranging from 1.88–2.32 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 35–37°. 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 tetrahedra that share corners with two Co« less

Authors:

The Materials Project

Publication Date:

Fri Jun 01 00:00:00 EDT 2018

Other Number(s):

mp-1099653

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; Sr2Ca6FeCo7O20; Ca-Co-Fe-O-Sr

OSTI Identifier:

1475764

DOI:

https://doi.org/10.17188/1475764