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Title: Materials Data on Sm3B2(O2F)3 by Materials Project

Abstract

Sm3B2(O2F)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.66 Å. There are one shorter (2.31 Å) and one longer (2.59 Å) Sm–F bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.39 Å) and two longer (2.42 Å) Sm–O bond lengths. There are a spread of Sm–F bond distances ranging from 2.36–2.61 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sm3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+more » atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Sm3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Sm3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1208857
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; Sm3B2(O2F)3; B-F-O-Sm
OSTI Identifier:
1679898
DOI:
https://doi.org/10.17188/1679898

Citation Formats

The Materials Project. Materials Data on Sm3B2(O2F)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679898.
The Materials Project. Materials Data on Sm3B2(O2F)3 by Materials Project. United States. doi:https://doi.org/10.17188/1679898
The Materials Project. 2020. "Materials Data on Sm3B2(O2F)3 by Materials Project". United States. doi:https://doi.org/10.17188/1679898. https://www.osti.gov/servlets/purl/1679898. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1679898,
title = {Materials Data on Sm3B2(O2F)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm3B2(O2F)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.66 Å. There are one shorter (2.31 Å) and one longer (2.59 Å) Sm–F bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.39 Å) and two longer (2.42 Å) Sm–O bond lengths. There are a spread of Sm–F bond distances ranging from 2.36–2.61 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sm3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Sm3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Sm3+ atoms.},
doi = {10.17188/1679898},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}