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Title: Materials Data on Gd2Br3N by Materials Project

Abstract

Gd2NBr3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two N3- and four Br1- atoms. There are one shorter (2.24 Å) and one longer (2.29 Å) Gd–N bond lengths. There are a spread of Gd–Br bond distances ranging from 2.84–3.33 Å. In the second Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Br1- atoms. There are one shorter (2.25 Å) and one longer (2.30 Å) Gd–N bond lengths. There are a spread of Gd–Br bond distances ranging from 2.95–3.17 Å. In the third Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to two N3- and four Br1- atoms. There are one shorter (2.26 Å) and one longer (2.29 Å) Gd–N bond lengths. There are a spread of Gd–Br bond distances ranging from 2.86–3.20 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Br1- atoms. There are one shorter (2.24 Å) and one longer (2.27 Å) Gd–N bond lengths. There are a spread of Gd–Br bond distances ranging from 2.98–3.36 Å.more » There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Gd3+ atoms to form edge-sharing NGd4 tetrahedra. In the second N3- site, N3- is bonded to four Gd3+ atoms to form edge-sharing NGd4 tetrahedra. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Gd3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Gd3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-505435
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; Gd2Br3N; Br-Gd-N
OSTI Identifier:
1262537
DOI:
https://doi.org/10.17188/1262537

Citation Formats

The Materials Project. Materials Data on Gd2Br3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262537.
The Materials Project. Materials Data on Gd2Br3N by Materials Project. United States. doi:https://doi.org/10.17188/1262537
The Materials Project. 2020. "Materials Data on Gd2Br3N by Materials Project". United States. doi:https://doi.org/10.17188/1262537. https://www.osti.gov/servlets/purl/1262537. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1262537,
title = {Materials Data on Gd2Br3N by Materials Project},
author = {The Materials Project},
abstractNote = {Gd2NBr3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two N3- and four Br1- atoms. There are one shorter (2.24 Å) and one longer (2.29 Å) Gd–N bond lengths. There are a spread of Gd–Br bond distances ranging from 2.84–3.33 Å. In the second Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Br1- atoms. There are one shorter (2.25 Å) and one longer (2.30 Å) Gd–N bond lengths. There are a spread of Gd–Br bond distances ranging from 2.95–3.17 Å. In the third Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to two N3- and four Br1- atoms. There are one shorter (2.26 Å) and one longer (2.29 Å) Gd–N bond lengths. There are a spread of Gd–Br bond distances ranging from 2.86–3.20 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Br1- atoms. There are one shorter (2.24 Å) and one longer (2.27 Å) Gd–N bond lengths. There are a spread of Gd–Br bond distances ranging from 2.98–3.36 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Gd3+ atoms to form edge-sharing NGd4 tetrahedra. In the second N3- site, N3- is bonded to four Gd3+ atoms to form edge-sharing NGd4 tetrahedra. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Gd3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Gd3+ atoms.},
doi = {10.17188/1262537},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}