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Title: Materials Data on Na2Zn3(PO3)4 by Materials Project

Abstract

Na2Zn3(PO3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.96 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.92 Å) and three longer (1.98 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. There are three inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven inequivalentmore » O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Zn2+, and one P4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+, one Zn2+, and one P4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Zn2+ and one P4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195849
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; Na2Zn3(PO3)4; Na-O-P-Zn
OSTI Identifier:
1686951
DOI:
https://doi.org/10.17188/1686951

Citation Formats

The Materials Project. Materials Data on Na2Zn3(PO3)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1686951.
The Materials Project. Materials Data on Na2Zn3(PO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1686951
The Materials Project. 2019. "Materials Data on Na2Zn3(PO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1686951. https://www.osti.gov/servlets/purl/1686951. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1686951,
title = {Materials Data on Na2Zn3(PO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Zn3(PO3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.96 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.92 Å) and three longer (1.98 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. There are three inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Zn2+, and one P4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+, one Zn2+, and one P4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Zn2+ and one P4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P4+ atom.},
doi = {10.17188/1686951},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}