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Title: Materials Data on Sm2As4O9 by Materials Project

Abstract

Sm2As4O9 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 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.87 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 2.36–2.71 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.88 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.75–1.88 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.75–1.90 Å. In the fourth As3+ site, As3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.93 Å. There are ninemore » inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one As3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sm3+ and two As3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two As3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one As3+ atom. In the fifth O2- site, O2- is bonded to three Sm3+ and one As3+ atom to form distorted edge-sharing OSm3As tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one As3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one As3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two As3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4794
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; Sm2As4O9; As-O-Sm
OSTI Identifier:
1208403
DOI:
10.17188/1208403

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sm2As4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208403.
Persson, Kristin, & Project, Materials. Materials Data on Sm2As4O9 by Materials Project. United States. doi:10.17188/1208403.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sm2As4O9 by Materials Project". United States. doi:10.17188/1208403. https://www.osti.gov/servlets/purl/1208403. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1208403,
title = {Materials Data on Sm2As4O9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sm2As4O9 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 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.87 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 2.36–2.71 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.88 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.75–1.88 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.75–1.90 Å. In the fourth As3+ site, As3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.93 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one As3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sm3+ and two As3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two As3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one As3+ atom. In the fifth O2- site, O2- is bonded to three Sm3+ and one As3+ atom to form distorted edge-sharing OSm3As tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one As3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one As3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two As3+ atoms.},
doi = {10.17188/1208403},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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