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Title: Materials Data on La3As2BrO7 by Materials Project

Abstract

La3As2O7Br crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.41 Å) and four longer (2.49 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- and one Br1- atom. There are a spread of La–O bond distances ranging from 2.38–3.02 Å. The La–Br bond length is 3.14 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.83 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one As3+ atom. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form edge-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and one As3+ atom. Br1- is bonded in a 2-coordinate geometry to two equivalent La3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1203678
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; La3As2BrO7; As-Br-La-O
OSTI Identifier:
1741866
DOI:
https://doi.org/10.17188/1741866

Citation Formats

The Materials Project. Materials Data on La3As2BrO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741866.
The Materials Project. Materials Data on La3As2BrO7 by Materials Project. United States. doi:https://doi.org/10.17188/1741866
The Materials Project. 2020. "Materials Data on La3As2BrO7 by Materials Project". United States. doi:https://doi.org/10.17188/1741866. https://www.osti.gov/servlets/purl/1741866. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1741866,
title = {Materials Data on La3As2BrO7 by Materials Project},
author = {The Materials Project},
abstractNote = {La3As2O7Br crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.41 Å) and four longer (2.49 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- and one Br1- atom. There are a spread of La–O bond distances ranging from 2.38–3.02 Å. The La–Br bond length is 3.14 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.83 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one As3+ atom. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form edge-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and one As3+ atom. Br1- is bonded in a 2-coordinate geometry to two equivalent La3+ atoms.},
doi = {10.17188/1741866},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}