Title: Materials Data on Sr2Ca2Mn3FeO10 by Materials Project

Abstract

Sr2Ca2Mn3FeO10 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 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.03 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 2.46–2.97 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 2.55–2.92 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 2.51–3.04 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 2.44–3.11 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 2.52–2.94 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 2.52–2.92 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 2.44–3.11 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 2.47–3.00 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 2.52–2.93 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 2.52–2.93 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 2.49–2.96 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 2.51–3.01 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 2.48–3.06 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 2.52–2.99 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 2.44–3.11 Å. There are sixteen 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 2.35–2.93 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–3.07 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 2.38–2.87 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 2.33–2.65 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 2.36–2.87 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–3.04 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 2.33–2.88 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 2.34–2.87 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 2.33–2.96 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 2.39–2.86 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 2.32–2.63 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 2.33–2.96 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–3.04 Å. In the fourteenth 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 2.35–2.97 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–3.06 Å. In the sixteenth 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 2.35–2.98 Å. There are twenty-four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mn–O bond distances ranging from 1.94–2.29 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mn–O bond distances ranging from 1.97–2.27 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mn–O bond distances ranging from 1.95–2.31 Å. In the fourth 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 8–12°. There are a spread of Mn–O bond distances ranging from 1.92–2.10 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mn–O bond distances ranging from 1.94–2.25 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Mn–O bond distances ranging from 1.93–2.29 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mn–O bond distances ranging from 1.92–2.24 Å. In the ninth 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 19–34°. There are a spread of Mn–O bond distances ranging from 1.88–2.05 Å. In the tenth 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 20–24°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the eleventh 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 22–28°. There are a spread of Mn–O bond distances ranging from 1.88–2.04 Å. In the twelfth 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 16–27°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 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 16–33°. There are a spread of Mn–O bond distances ranging from 1.88–2.02 Å. In the fourteenth 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 17–23°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the fifteenth 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 19–30°. There are a spread of Mn–O bond distances ranging from 1.87–2.02 Å. In the sixteenth 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 17–29°. There are a spread of Mn–O bond distances ranging from 1.89–2.04 Å. In the seventeenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Mn–O bond distances ranging from 1.87–2.04 Å. In the eighteenth 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 21–24°. There are a spread of Mn–O bond distances ranging from 1.89–2.05 Å. In the nineteenth 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 19–28°. There are a spread of Mn–O bond distances ranging from 1.88–2.03 Å. In the twentieth 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 19–24°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the twenty-first 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 o« less

Authors:

The Materials Project

Publication Date:

Tue Jun 05 00:00:00 EDT 2018

Other Number(s):

mp-1076197

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; Sr2Ca2Mn3FeO10; Ca-Fe-Mn-O-Sr

OSTI Identifier:

1475626

DOI:

https://doi.org/10.17188/1475626