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Title: Materials Data on NaOsSe2 by Materials Project

Abstract

NaOsSe2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na1+ is bonded to ten Se2- atoms to form distorted NaSe10 tetrahedra that share corners with six equivalent NaSe10 tetrahedra, corners with twelve equivalent OsSe4 tetrahedra, corners with twelve equivalent SeNa4Se4 tetrahedra, faces with four equivalent OsSe4 tetrahedra, faces with four equivalent SeNa4Se4 tetrahedra, and faces with twelve equivalent NaSe10 tetrahedra. There are four shorter (2.87 Å) and six longer (3.31 Å) Na–Se bond lengths. Os3+ is bonded to four equivalent Se2- atoms to form OsSe4 tetrahedra that share corners with four equivalent SeNa4Se4 tetrahedra, corners with twelve equivalent NaSe10 tetrahedra, corners with twelve equivalent OsSe4 tetrahedra, edges with six equivalent SeNa4Se4 tetrahedra, and faces with four equivalent NaSe10 tetrahedra. All Os–Se bond lengths are 2.87 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to six equivalent Na1+, four equivalent Os3+, and four equivalent Se2- atoms. All Se–Se bond lengths are 2.87 Å. In the second Se2- site, Se2- is bonded to four equivalent Na1+ and four equivalent Se2- atoms to form distorted SeNa4Se4 tetrahedra that share corners with four equivalent OsSe4 tetrahedra, corners with twelve equivalentmore » NaSe10 tetrahedra, edges with six equivalent OsSe4 tetrahedra, edges with twelve equivalent SeNa4Se4 tetrahedra, and faces with four equivalent NaSe10 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-631344
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; NaOsSe2; Na-Os-Se
OSTI Identifier:
1279085
DOI:
10.17188/1279085

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaOsSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279085.
Persson, Kristin, & Project, Materials. Materials Data on NaOsSe2 by Materials Project. United States. doi:10.17188/1279085.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaOsSe2 by Materials Project". United States. doi:10.17188/1279085. https://www.osti.gov/servlets/purl/1279085. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1279085,
title = {Materials Data on NaOsSe2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaOsSe2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na1+ is bonded to ten Se2- atoms to form distorted NaSe10 tetrahedra that share corners with six equivalent NaSe10 tetrahedra, corners with twelve equivalent OsSe4 tetrahedra, corners with twelve equivalent SeNa4Se4 tetrahedra, faces with four equivalent OsSe4 tetrahedra, faces with four equivalent SeNa4Se4 tetrahedra, and faces with twelve equivalent NaSe10 tetrahedra. There are four shorter (2.87 Å) and six longer (3.31 Å) Na–Se bond lengths. Os3+ is bonded to four equivalent Se2- atoms to form OsSe4 tetrahedra that share corners with four equivalent SeNa4Se4 tetrahedra, corners with twelve equivalent NaSe10 tetrahedra, corners with twelve equivalent OsSe4 tetrahedra, edges with six equivalent SeNa4Se4 tetrahedra, and faces with four equivalent NaSe10 tetrahedra. All Os–Se bond lengths are 2.87 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to six equivalent Na1+, four equivalent Os3+, and four equivalent Se2- atoms. All Se–Se bond lengths are 2.87 Å. In the second Se2- site, Se2- is bonded to four equivalent Na1+ and four equivalent Se2- atoms to form distorted SeNa4Se4 tetrahedra that share corners with four equivalent OsSe4 tetrahedra, corners with twelve equivalent NaSe10 tetrahedra, edges with six equivalent OsSe4 tetrahedra, edges with twelve equivalent SeNa4Se4 tetrahedra, and faces with four equivalent NaSe10 tetrahedra.},
doi = {10.17188/1279085},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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