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Title: Materials Data on Na3In(PO4)2 by Materials Project

Abstract

Na3In(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.95 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent InO6 octahedra. There are two shorter (2.30 Å) and four longer (2.53 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.94 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (2.17 Å) and four longer (2.21 Å) In–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles rangemore » from 39–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-6017
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; Na3In(PO4)2; In-Na-O-P
OSTI Identifier:
1277331
DOI:
https://doi.org/10.17188/1277331

Citation Formats

The Materials Project. Materials Data on Na3In(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277331.
The Materials Project. Materials Data on Na3In(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1277331
The Materials Project. 2020. "Materials Data on Na3In(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1277331. https://www.osti.gov/servlets/purl/1277331. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1277331,
title = {Materials Data on Na3In(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3In(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.95 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent InO6 octahedra. There are two shorter (2.30 Å) and four longer (2.53 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.94 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (2.17 Å) and four longer (2.21 Å) In–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom.},
doi = {10.17188/1277331},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 17 00:00:00 EDT 2020},
month = {Fri Jul 17 00:00:00 EDT 2020}
}