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Title: Materials Data on La5MgRe3O16 by Materials Project

Abstract

La5Re3MgO16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of Mg–O bond distances ranging from 2.08–2.14 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.93 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 2.43–2.59 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 2.41–2.60 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 MgO6 octahedra and an edgeedge with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Re–O bond distances ranging from 1.93–2.10 Å. In the secondmore » Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Re–O bond distances ranging from 1.93–2.04 Å. 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 one Mg2+, two La3+, and one Re5+ atom to form distorted corner-sharing OLa2MgRe tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Re5+ atom. In the fifth O2- site, O2- is bonded in a 1-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 one Mg2+, two equivalent La3+, and one Re5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, two La3+, and one Re5+ atom.« less

Publication Date:
Other Number(s):
mp-699243
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; La5MgRe3O16; La-Mg-O-Re
OSTI Identifier:
1268410
DOI:
10.17188/1268410

Citation Formats

The Materials Project. Materials Data on La5MgRe3O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268410.
The Materials Project. Materials Data on La5MgRe3O16 by Materials Project. United States. doi:10.17188/1268410.
The Materials Project. 2020. "Materials Data on La5MgRe3O16 by Materials Project". United States. doi:10.17188/1268410. https://www.osti.gov/servlets/purl/1268410. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1268410,
title = {Materials Data on La5MgRe3O16 by Materials Project},
author = {The Materials Project},
abstractNote = {La5Re3MgO16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of Mg–O bond distances ranging from 2.08–2.14 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.93 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 2.43–2.59 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 2.41–2.60 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 MgO6 octahedra and an edgeedge with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Re–O bond distances ranging from 1.93–2.10 Å. In the second Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Re–O bond distances ranging from 1.93–2.04 Å. 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 one Mg2+, two La3+, and one Re5+ atom to form distorted corner-sharing OLa2MgRe tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Re5+ atom. In the fifth O2- site, O2- is bonded in a 1-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 one Mg2+, two equivalent La3+, and one Re5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, two La3+, and one Re5+ atom.},
doi = {10.17188/1268410},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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