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Title: Materials Data on Na(Sm2Se3)4 by Materials Project

Abstract

Na(Sm2Se3)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na1+ is bonded to eight Se2- atoms to form distorted NaSe8 hexagonal bipyramids that share corners with eight equivalent SmSe8 hexagonal bipyramids, edges with four equivalent SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are four shorter (2.99 Å) and four longer (3.25 Å) Na–Se bond lengths. There are three inequivalent Sm+2.88+ sites. In the first Sm+2.88+ site, Sm+2.88+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with two equivalent NaSe8 hexagonal bipyramids, corners with six SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one NaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.93–3.21 Å. In the second Sm+2.88+ site, Sm+2.88+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with two equivalent NaSe8 hexagonal bipyramids, edges with two equivalent SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.18 Å. In the third Sm+2.88+ site, Sm+2.88+ is bondedmore » to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, faces with two equivalent NaSe8 hexagonal bipyramids, and faces with six SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.21 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Na1+ and five Sm+2.88+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNaSm5 octahedra. The corner-sharing octahedra tilt angles range from 14–43°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one Na1+ and five Sm+2.88+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Sm+2.88+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-36711
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; Na(Sm2Se3)4; Na-Se-Sm
OSTI Identifier:
1207218
DOI:
https://doi.org/10.17188/1207218

Citation Formats

The Materials Project. Materials Data on Na(Sm2Se3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207218.
The Materials Project. Materials Data on Na(Sm2Se3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1207218
The Materials Project. 2020. "Materials Data on Na(Sm2Se3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1207218. https://www.osti.gov/servlets/purl/1207218. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1207218,
title = {Materials Data on Na(Sm2Se3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na(Sm2Se3)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na1+ is bonded to eight Se2- atoms to form distorted NaSe8 hexagonal bipyramids that share corners with eight equivalent SmSe8 hexagonal bipyramids, edges with four equivalent SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are four shorter (2.99 Å) and four longer (3.25 Å) Na–Se bond lengths. There are three inequivalent Sm+2.88+ sites. In the first Sm+2.88+ site, Sm+2.88+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with two equivalent NaSe8 hexagonal bipyramids, corners with six SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one NaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.93–3.21 Å. In the second Sm+2.88+ site, Sm+2.88+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with two equivalent NaSe8 hexagonal bipyramids, edges with two equivalent SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.18 Å. In the third Sm+2.88+ site, Sm+2.88+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, faces with two equivalent NaSe8 hexagonal bipyramids, and faces with six SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.21 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Na1+ and five Sm+2.88+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNaSm5 octahedra. The corner-sharing octahedra tilt angles range from 14–43°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one Na1+ and five Sm+2.88+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Sm+2.88+ atoms.},
doi = {10.17188/1207218},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}