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Title: Materials Data on SmMoBrO4 by Materials Project

Abstract

SmMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.67 Å. There are one shorter (2.96 Å) and two longer (2.97 Å) Sm–Br bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to seven O2- and one Br1- atom. There are a spread of Sm–O bond distances ranging from 2.36–2.88 Å. The Sm–Br bond length is 3.04 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+, one Mo6+, and three equivalent Br1- atoms. There are a spread of O–Brmore » bond distances ranging from 3.42–3.64 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.19 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sm3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.42 Å) and one longer (3.47 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.37 Å) and one longer (3.50 Å) O–Br bond lengths. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.14 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sm3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Sm3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Sm3+ and nine O2- atoms.« less

Publication Date:
Other Number(s):
mp-1194049
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; SmMoBrO4; Br-Mo-O-Sm
OSTI Identifier:
1652543
DOI:
https://doi.org/10.17188/1652543

Citation Formats

The Materials Project. Materials Data on SmMoBrO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652543.
The Materials Project. Materials Data on SmMoBrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1652543
The Materials Project. 2020. "Materials Data on SmMoBrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1652543. https://www.osti.gov/servlets/purl/1652543. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1652543,
title = {Materials Data on SmMoBrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {SmMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.67 Å. There are one shorter (2.96 Å) and two longer (2.97 Å) Sm–Br bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to seven O2- and one Br1- atom. There are a spread of Sm–O bond distances ranging from 2.36–2.88 Å. The Sm–Br bond length is 3.04 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+, one Mo6+, and three equivalent Br1- atoms. There are a spread of O–Br bond distances ranging from 3.42–3.64 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.19 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sm3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.42 Å) and one longer (3.47 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.37 Å) and one longer (3.50 Å) O–Br bond lengths. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.14 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sm3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Sm3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Sm3+ and nine O2- atoms.},
doi = {10.17188/1652543},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}