DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on La4BrCl3O4 by Materials Project

Abstract

La4O4BrCl3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2-, one Br1-, and four equivalent Cl1- atoms. All La–O bond lengths are 2.39 Å. The La–Br bond length is 3.32 Å. All La–Cl bond lengths are 3.24 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.40 Å. There are four shorter (3.23 Å) and one longer (3.29 Å) La–Cl bond lengths. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2-, four equivalent Br1-, and one Cl1- atom. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.28 Å. The La–Cl bond length is 3.41 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.39 Å. There are four shorter (3.24 Å) and one longer (3.31 Å) La–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2-more » is bonded to four La3+ and two equivalent Cl1- atoms to form a mixture of face, edge, and corner-sharing OLa4Cl2 tetrahedra. Both O–Cl bond lengths are 3.33 Å. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. Br1- is bonded in a 5-coordinate geometry to five La3+ and four equivalent Cl1- atoms. All Br–Cl bond lengths are 3.49 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+, four equivalent O2-, and four equivalent Br1- atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1223072
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; La4BrCl3O4; Br-Cl-La-O
OSTI Identifier:
1753510
DOI:
https://doi.org/10.17188/1753510

Citation Formats

The Materials Project. Materials Data on La4BrCl3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753510.
The Materials Project. Materials Data on La4BrCl3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1753510
The Materials Project. 2020. "Materials Data on La4BrCl3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1753510. https://www.osti.gov/servlets/purl/1753510. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1753510,
title = {Materials Data on La4BrCl3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {La4O4BrCl3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2-, one Br1-, and four equivalent Cl1- atoms. All La–O bond lengths are 2.39 Å. The La–Br bond length is 3.32 Å. All La–Cl bond lengths are 3.24 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.40 Å. There are four shorter (3.23 Å) and one longer (3.29 Å) La–Cl bond lengths. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2-, four equivalent Br1-, and one Cl1- atom. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.28 Å. The La–Cl bond length is 3.41 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.39 Å. There are four shorter (3.24 Å) and one longer (3.31 Å) La–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two equivalent Cl1- atoms to form a mixture of face, edge, and corner-sharing OLa4Cl2 tetrahedra. Both O–Cl bond lengths are 3.33 Å. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. Br1- is bonded in a 5-coordinate geometry to five La3+ and four equivalent Cl1- atoms. All Br–Cl bond lengths are 3.49 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+, four equivalent O2-, and four equivalent Br1- atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.},
doi = {10.17188/1753510},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}