Title: Materials Data on Sr4CeMn4CoO15 by Materials Project

Abstract

Sr4CeMn4CoO15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm 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 two equivalent CeO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent CeO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.86 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent CeO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one CeO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.89 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent CeO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one CeO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces withmore » six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.90 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent CeO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent CeO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.87 Å. Ce3+ is bonded to twelve O2- atoms to form CeO12 cuboctahedra that share corners with two equivalent CeO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.56–2.75 Å. There are four inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, a faceface with one CeO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five MnO6 octahedra, faces with two equivalent CeO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mn–O bond distances ranging from 1.89–1.96 Å. In the third Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five MnO6 octahedra, faces with two equivalent CeO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the fourth Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent CeO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There is four shorter (1.93 Å) and two longer (1.95 Å) Mn–O bond length. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MnO6 octahedra, a faceface with one CeO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent Ce3+, and two Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mn+3.75+, and one Co4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ce3+, and two Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ce3+, one Mn+3.75+, and one Co4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ce3+, and two Mn+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ce3+, and two Mn+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ce3+, and two Mn+3.75+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ce3+, one Mn+3.75+, and one Co4+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn+3.75+, and one Co4+ atom.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-1218667

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; Sr4CeMn4CoO15; Ce-Co-Mn-O-Sr

OSTI Identifier:

1694794

DOI:

https://doi.org/10.17188/1694794