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Title: Materials Data on Na6Zn3P4H6O19 by Materials Project

Abstract

Na6Zn3P4H6O19 crystallizes in the cubic P2_13 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 2.34–2.61 Å. In the second 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 2.45–2.55 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.02 Å. There are four 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 ZnO4 tetrahedra. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to formmore » PO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.52 Å) and three longer (1.58 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-24507
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; Na6Zn3P4H6O19; H-Na-O-P-Zn
OSTI Identifier:
1200123
DOI:
https://doi.org/10.17188/1200123

Citation Formats

The Materials Project. Materials Data on Na6Zn3P4H6O19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200123.
The Materials Project. Materials Data on Na6Zn3P4H6O19 by Materials Project. United States. doi:https://doi.org/10.17188/1200123
The Materials Project. 2020. "Materials Data on Na6Zn3P4H6O19 by Materials Project". United States. doi:https://doi.org/10.17188/1200123. https://www.osti.gov/servlets/purl/1200123. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1200123,
title = {Materials Data on Na6Zn3P4H6O19 by Materials Project},
author = {The Materials Project},
abstractNote = {Na6Zn3P4H6O19 crystallizes in the cubic P2_13 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 2.34–2.61 Å. In the second 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 2.45–2.55 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.02 Å. There are four 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 ZnO4 tetrahedra. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.52 Å) and three longer (1.58 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom.},
doi = {10.17188/1200123},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}