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Title: Materials Data on LaGd3(BrO)4 by Materials Project

Abstract

Gd3La(OBr)4 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Gd3La(OBr)4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are two shorter (2.27 Å) and two longer (2.29 Å) Gd–O bond lengths. All Gd–Br bond lengths are 3.22 Å. In the second Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are one shorter (2.28 Å) and three longer (2.29 Å) Gd–O bond lengths. There are two shorter (3.23 Å) and two longer (3.26 Å) Gd–Br bond lengths. La3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are two shorter (2.36 Å) and two longer (2.38 Å) La–O bond lengths. All La–Br bond lengths are 3.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one La3+ atom to form OLaGd3 tetrahedra that share corners with four equivalent OLaGd3 tetrahedra and edges with four OGd4 tetrahedra. In the second O2- site, O2-more » is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with four OGd4 tetrahedra and edges with four equivalent OLaGd3 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent La3+ atoms to form OLa2Gd2 tetrahedra that share corners with four OGd4 tetrahedra and edges with four equivalent OLaGd3 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent La3+ atoms.« less

Publication Date:
Other Number(s):
mp-1222951
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; LaGd3(BrO)4; Br-Gd-La-O
OSTI Identifier:
1677760
DOI:
https://doi.org/10.17188/1677760

Citation Formats

The Materials Project. Materials Data on LaGd3(BrO)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677760.
The Materials Project. Materials Data on LaGd3(BrO)4 by Materials Project. United States. doi:https://doi.org/10.17188/1677760
The Materials Project. 2020. "Materials Data on LaGd3(BrO)4 by Materials Project". United States. doi:https://doi.org/10.17188/1677760. https://www.osti.gov/servlets/purl/1677760. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1677760,
title = {Materials Data on LaGd3(BrO)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd3La(OBr)4 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Gd3La(OBr)4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are two shorter (2.27 Å) and two longer (2.29 Å) Gd–O bond lengths. All Gd–Br bond lengths are 3.22 Å. In the second Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are one shorter (2.28 Å) and three longer (2.29 Å) Gd–O bond lengths. There are two shorter (3.23 Å) and two longer (3.26 Å) Gd–Br bond lengths. La3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are two shorter (2.36 Å) and two longer (2.38 Å) La–O bond lengths. All La–Br bond lengths are 3.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one La3+ atom to form OLaGd3 tetrahedra that share corners with four equivalent OLaGd3 tetrahedra and edges with four OGd4 tetrahedra. In the second O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with four OGd4 tetrahedra and edges with four equivalent OLaGd3 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent La3+ atoms to form OLa2Gd2 tetrahedra that share corners with four OGd4 tetrahedra and edges with four equivalent OLaGd3 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent La3+ atoms.},
doi = {10.17188/1677760},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}