skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Sm3NbSe3O4 by Materials Project

Abstract

Sm3NbSe3O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 3.03–3.11 Å. There are a spread of Sm–O bond distances ranging from 2.35–2.48 Å. In the second Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to four Se2- and four O2- atoms. There are a spread of Sm–Se bond distances ranging from 2.96–3.20 Å. There are a spread of Sm–O bond distances ranging from 2.32–2.51 Å. Nb5+ is bonded in a 4-coordinate geometry to three Se2- and four O2- atoms. There are one shorter (2.78 Å) and two longer (3.15 Å) Nb–Se bond lengths. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to six Sm3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Sm3+ and one Nb5+ atom. In the third Se2- site, Se2- is bonded in a 12-coordinate geometry to fourmore » Sm3+, two equivalent Nb5+, and six O2- atoms. There are a spread of Se–O bond distances ranging from 3.19–3.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+, one Nb5+, and two equivalent Se2- atoms to form corner-sharing OSm3NbSe2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+, one Nb5+, and two equivalent Se2- atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sm3+, one Nb5+, and one Se2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555559
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; Sm3NbSe3O4; Nb-O-Se-Sm
OSTI Identifier:
1268874
DOI:
10.17188/1268874

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sm3NbSe3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268874.
Persson, Kristin, & Project, Materials. Materials Data on Sm3NbSe3O4 by Materials Project. United States. doi:10.17188/1268874.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sm3NbSe3O4 by Materials Project". United States. doi:10.17188/1268874. https://www.osti.gov/servlets/purl/1268874. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1268874,
title = {Materials Data on Sm3NbSe3O4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sm3NbSe3O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 3.03–3.11 Å. There are a spread of Sm–O bond distances ranging from 2.35–2.48 Å. In the second Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to four Se2- and four O2- atoms. There are a spread of Sm–Se bond distances ranging from 2.96–3.20 Å. There are a spread of Sm–O bond distances ranging from 2.32–2.51 Å. Nb5+ is bonded in a 4-coordinate geometry to three Se2- and four O2- atoms. There are one shorter (2.78 Å) and two longer (3.15 Å) Nb–Se bond lengths. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to six Sm3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Sm3+ and one Nb5+ atom. In the third Se2- site, Se2- is bonded in a 12-coordinate geometry to four Sm3+, two equivalent Nb5+, and six O2- atoms. There are a spread of Se–O bond distances ranging from 3.19–3.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+, one Nb5+, and two equivalent Se2- atoms to form corner-sharing OSm3NbSe2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+, one Nb5+, and two equivalent Se2- atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sm3+, one Nb5+, and one Se2- atom.},
doi = {10.17188/1268874},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: