Title: Materials Data on Sr4Ca4Mn5(FeO8)3 by Materials Project

Abstract

Sr4Ca4Mn5(FeO8)3 is (Cubic) Perovskite-derived structured and 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 to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.76 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are ten shorter (2.76 Å) and two longer (2.77 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spreadmore » of Sr–O bond distances ranging from 2.73–2.77 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.76 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.74 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.73 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.75 Å. In the fourth Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.75 Å. There are five inequivalent Mn+4.60+ sites. In the first Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. In the second Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is four shorter (1.92 Å) and two longer (1.93 Å) Mn–O bond length. In the third Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.94 Å. In the fourth Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.94 Å. In the fifth Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.60+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+4.60+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn+4.60+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.60+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.60+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.60+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.60+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.60+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.60+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.60+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.60+ atoms.« less

Authors:

The Materials Project

Publication Date:

Fri May 01 00:00:00 EDT 2020

Other Number(s):

mp-1076058

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; Sr4Ca4Mn5(FeO8)3; Ca-Fe-Mn-O-Sr

OSTI Identifier:

1475695

DOI:

https://doi.org/10.17188/1475695