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Title: Materials Data on La5CoRe3O16 by Materials Project

Abstract

La5Re3CoO16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.59 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.61 Å. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share a cornercorner with one CoO6 octahedra and an edgeedge with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Re–O bond distances ranging from 1.94–2.09 Å. In the second Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–30°. There are a spread of Re–O bond distances rangingmore » from 1.91–2.01 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are four shorter (2.11 Å) and two longer (2.15 Å) Co–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Re5+ atoms. In the second O2- site, O2- is bonded to three La3+ and one Re5+ atom to form corner-sharing OLa3Re tetrahedra. In the third O2- site, O2- is bonded to two La3+, one Re5+, and one Co2+ atom to form distorted corner-sharing OLa2CoRe tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Re5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Re5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Re5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Re5+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Re5+, and one Co2+ atom.« less

Publication Date:
Other Number(s):
mp-743924
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; La5CoRe3O16; Co-La-O-Re
OSTI Identifier:
1288137
DOI:
https://doi.org/10.17188/1288137

Citation Formats

The Materials Project. Materials Data on La5CoRe3O16 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1288137.
The Materials Project. Materials Data on La5CoRe3O16 by Materials Project. United States. doi:https://doi.org/10.17188/1288137
The Materials Project. 2017. "Materials Data on La5CoRe3O16 by Materials Project". United States. doi:https://doi.org/10.17188/1288137. https://www.osti.gov/servlets/purl/1288137. Pub date:Fri Jun 23 00:00:00 EDT 2017
@article{osti_1288137,
title = {Materials Data on La5CoRe3O16 by Materials Project},
author = {The Materials Project},
abstractNote = {La5Re3CoO16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.59 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.61 Å. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share a cornercorner with one CoO6 octahedra and an edgeedge with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Re–O bond distances ranging from 1.94–2.09 Å. In the second Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–30°. There are a spread of Re–O bond distances ranging from 1.91–2.01 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are four shorter (2.11 Å) and two longer (2.15 Å) Co–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Re5+ atoms. In the second O2- site, O2- is bonded to three La3+ and one Re5+ atom to form corner-sharing OLa3Re tetrahedra. In the third O2- site, O2- is bonded to two La3+, one Re5+, and one Co2+ atom to form distorted corner-sharing OLa2CoRe tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Re5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Re5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Re5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Re5+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Re5+, and one Co2+ atom.},
doi = {10.17188/1288137},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}