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Title: Materials Data on Na5InO4 by Materials Project

Abstract

Na5InO4 is Spinel-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent InO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.54 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent InO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and edges with four equivalent NaO4 trigonal pyramids. There are two shorter (2.32 Å) and two longer (2.38 Å) Na–O bond lengths. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and edges with four equivalent NaO4 trigonal pyramids. There are two shorter (2.10 Å) and two longer (2.12 Å) In–O bond lengths. There are two inequivalent O2- sites.more » In the first O2- site, O2- is bonded to five Na1+ and one In3+ atom to form a mixture of edge and corner-sharing ONa5In octahedra. The corner-sharing octahedra tilt angles range from 60–64°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-8840
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; Na5InO4; In-Na-O
OSTI Identifier:
1312761
DOI:
https://doi.org/10.17188/1312761

Citation Formats

The Materials Project. Materials Data on Na5InO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1312761.
The Materials Project. Materials Data on Na5InO4 by Materials Project. United States. doi:https://doi.org/10.17188/1312761
The Materials Project. 2020. "Materials Data on Na5InO4 by Materials Project". United States. doi:https://doi.org/10.17188/1312761. https://www.osti.gov/servlets/purl/1312761. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1312761,
title = {Materials Data on Na5InO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5InO4 is Spinel-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent InO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.54 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent InO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and edges with four equivalent NaO4 trigonal pyramids. There are two shorter (2.32 Å) and two longer (2.38 Å) Na–O bond lengths. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and edges with four equivalent NaO4 trigonal pyramids. There are two shorter (2.10 Å) and two longer (2.12 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one In3+ atom to form a mixture of edge and corner-sharing ONa5In octahedra. The corner-sharing octahedra tilt angles range from 60–64°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom.},
doi = {10.17188/1312761},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}