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Title: Materials Data on NaCe(GaSe2)4 by Materials Project

Abstract

NaCe(GaSe2)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.18–3.32 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.16 Å) and four longer (3.19 Å) Ce–Se bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.16 Å) and four longer (3.18 Å) Ce–Se bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.47 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and twomore » equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded to one Na1+, one Ce3+, and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing SeNaCeGa2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two equivalent Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ga3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-646612
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; NaCe(GaSe2)4; Ce-Ga-Na-Se
OSTI Identifier:
1280642
DOI:
10.17188/1280642

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaCe(GaSe2)4 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1280642.
Persson, Kristin, & Project, Materials. Materials Data on NaCe(GaSe2)4 by Materials Project. United States. doi:10.17188/1280642.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on NaCe(GaSe2)4 by Materials Project". United States. doi:10.17188/1280642. https://www.osti.gov/servlets/purl/1280642. Pub date:Sun Feb 23 00:00:00 EST 2014
@article{osti_1280642,
title = {Materials Data on NaCe(GaSe2)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaCe(GaSe2)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.18–3.32 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.16 Å) and four longer (3.19 Å) Ce–Se bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.16 Å) and four longer (3.18 Å) Ce–Se bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.47 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded to one Na1+, one Ce3+, and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing SeNaCeGa2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two equivalent Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ga3+ atoms.},
doi = {10.17188/1280642},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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