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Title: Materials Data on Na2ZnPHO5 by Materials Project

Abstract

Na2ZnPHO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.88 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share a cornercorner with one ZnO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and corners with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.30–2.38 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and a cornercorner with one NaO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent NaO4 trigonal pyramids. There is two shorter (1.54 Å) and two longer (1.59 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99more » Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Zn2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-758238
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; Na2ZnPHO5; H-Na-O-P-Zn
OSTI Identifier:
1291028
DOI:
10.17188/1291028

Citation Formats

The Materials Project. Materials Data on Na2ZnPHO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291028.
The Materials Project. Materials Data on Na2ZnPHO5 by Materials Project. United States. doi:10.17188/1291028.
The Materials Project. 2020. "Materials Data on Na2ZnPHO5 by Materials Project". United States. doi:10.17188/1291028. https://www.osti.gov/servlets/purl/1291028. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1291028,
title = {Materials Data on Na2ZnPHO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2ZnPHO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.88 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share a cornercorner with one ZnO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and corners with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.30–2.38 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and a cornercorner with one NaO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent NaO4 trigonal pyramids. There is two shorter (1.54 Å) and two longer (1.59 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Zn2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom.},
doi = {10.17188/1291028},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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