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Title: Materials Data on BaRe3Se4O7 by Materials Project

Abstract

BaRe3Se4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.01 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.47–2.64 Å. The Re–O bond length is 1.84 Å. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.50–2.53 Å. The Re–O bond length is 1.76 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are two shorter (2.52 Å) and one longer (2.62 Å) Re–Se bond lengths. The Re–O bond length is 1.78 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The Se–O bond length is 2.99 Å. In the second Se2- site, Se2- is bondedmore » in a 5-coordinate geometry to three Re+6.67+ and two O2- atoms. There are one shorter (3.14 Å) and one longer (3.39 Å) Se–O bond lengths. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.73 Å) and one longer (3.26 Å) Se–O bond lengths. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The Se–O bond length is 2.37 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Re+6.67+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one Re+6.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Re+6.67+, and one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Se2-, and one O2- atom. The O–O bond length is 1.37 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Se2- and one O2- atom. The O–O bond length is 1.26 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two Se2-, and one O2- atom.« less

Publication Date:
Other Number(s):
mp-1194628
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; BaRe3Se4O7; Ba-O-Re-Se
OSTI Identifier:
1742096
DOI:
https://doi.org/10.17188/1742096

Citation Formats

The Materials Project. Materials Data on BaRe3Se4O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1742096.
The Materials Project. Materials Data on BaRe3Se4O7 by Materials Project. United States. doi:https://doi.org/10.17188/1742096
The Materials Project. 2020. "Materials Data on BaRe3Se4O7 by Materials Project". United States. doi:https://doi.org/10.17188/1742096. https://www.osti.gov/servlets/purl/1742096. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1742096,
title = {Materials Data on BaRe3Se4O7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaRe3Se4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.01 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.47–2.64 Å. The Re–O bond length is 1.84 Å. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.50–2.53 Å. The Re–O bond length is 1.76 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are two shorter (2.52 Å) and one longer (2.62 Å) Re–Se bond lengths. The Re–O bond length is 1.78 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The Se–O bond length is 2.99 Å. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+6.67+ and two O2- atoms. There are one shorter (3.14 Å) and one longer (3.39 Å) Se–O bond lengths. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.73 Å) and one longer (3.26 Å) Se–O bond lengths. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The Se–O bond length is 2.37 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Re+6.67+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one Re+6.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Re+6.67+, and one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Se2-, and one O2- atom. The O–O bond length is 1.37 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Se2- and one O2- atom. The O–O bond length is 1.26 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two Se2-, and one O2- atom.},
doi = {10.17188/1742096},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}