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Title: Materials Data on Sm2Se5O13 by Materials Project

Abstract

Sm2Se5O13 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sm2Se5O13 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.64 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.70 Å. There are five inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.74–1.76 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.85 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.84 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There aremore » a spread of Se–O bond distances ranging from 1.68–1.87 Å. In the fifth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sm3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two Se4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom.« less

Publication Date:
Other Number(s):
mp-573109
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; Sm2Se5O13; O-Se-Sm
OSTI Identifier:
1276471
DOI:
10.17188/1276471

Citation Formats

The Materials Project. Materials Data on Sm2Se5O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276471.
The Materials Project. Materials Data on Sm2Se5O13 by Materials Project. United States. doi:10.17188/1276471.
The Materials Project. 2020. "Materials Data on Sm2Se5O13 by Materials Project". United States. doi:10.17188/1276471. https://www.osti.gov/servlets/purl/1276471. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1276471,
title = {Materials Data on Sm2Se5O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm2Se5O13 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sm2Se5O13 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.64 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.70 Å. There are five inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.74–1.76 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.85 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.84 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.87 Å. In the fifth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sm3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two Se4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom.},
doi = {10.17188/1276471},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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