Title: Materials Data on Sr2Ca2FeCo3O10 by Materials Project

Abstract

Sr2Ca2FeCo3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen 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 2.45–2.86 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 2.44–3.20 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.80 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 2.45–2.83 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 2.44–2.91 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 2.47–2.78 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to ninemore » O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.14 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 2.42–2.96 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 2.46–2.90 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 2.52–3.17 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 2.51–3.17 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 2.46–3.14 Å. In the thirteenth 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 2.47–2.79 Å. In the fourteenth 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 2.45–2.78 Å. In the fifteenth 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 2.48–2.83 Å. In the sixteenth 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 2.44–2.87 Å. There are sixteen inequivalent Ca2+ sites. In the first 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 2.31–2.96 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 2.36–2.84 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 2.30–2.91 Å. In the fourth 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 2.29–2.59 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 2.33–2.95 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 2.37–2.88 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 2.33–2.95 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 2.35–2.94 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 2.29–2.88 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 2.32–2.95 Å. In the eleventh 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 2.27–2.61 Å. In the twelfth 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 2.29–2.61 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 2.36–2.97 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 2.36–2.67 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 2.36–2.88 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 2.33–3.00 Å. There are eight 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 and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–31°. There is two shorter (1.89 Å) and two longer (1.93 Å) Fe–O bond length. In the second 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 27–38°. 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 octahedra tilt angles range from 27–38°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 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 FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. In the fifth 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 33–41°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. In the sixth 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 31–35°. There are a spread of Fe–O bond distances ranging from 1.87–1.96 Å. In the seventh 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 29–36°. There are a spread of Fe–O bond distances ranging from 1.87–1.96 Å. In the eighth 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 28–35°. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. There are twenty-four 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, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Co–O bond distances ranging from 1.93–2.31 Å. In the second 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 6–8°. There are a spread of Co–O bond distances ranging from 1.84–2.36 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Co–O bond distances ranging from 1.85–2.20 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 7–12°. There are a spread of Co–O bond distances ranging from 1.97–2.30 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 9–12°. There are a spread of Co–O bond distances ranging from 1.85–2.24 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.84–2.31 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 9–13°. There are a spread of Co–O bond distances ranging from 1.93–2.26 Å. In the eighth Co3+ site, Co3+ is bonded to six O2- atoms to form distorted 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 5–13°. There are a spread of Co–O bond distances ranging from 1.84–2.41 Å. In the ninth 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 1.95–2.14 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 5–7°. There are a spread of Co–O bond distances ranging from 1.85–2.28 Å. In the eleventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Co–O bond distances ranging from 1.83–2.32 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 8–13°. There are a spread of Co–O bond distances ranging from 1.90–2.35 Å. In the thirteenth Co3+ site, Co3+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances rangin« less

Authors:

The Materials Project

Publication Date:

Fri Jun 01 00:00:00 EDT 2018

Other Number(s):

mp-1099665

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; Sr2Ca2FeCo3O10; Ca-Co-Fe-O-Sr

OSTI Identifier:

1475679

DOI:

https://doi.org/10.17188/1475679