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Title: Materials Data on NaZnP2HClO7 by Materials Project

Abstract

NaZnP2O7HCl crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional and consists of eight hydrochloric acid molecules and one NaZnP2O7 framework. In the NaZnP2O7 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.70–2.95 Å. In the second Na site, Na is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.64–2.92 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.98 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with twomore » equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Zn, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Na and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Zn, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Na and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom.« less

Publication Date:
Other Number(s):
mp-738635
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; NaZnP2HClO7; Cl-H-Na-O-P-Zn
OSTI Identifier:
1287892
DOI:
10.17188/1287892

Citation Formats

The Materials Project. Materials Data on NaZnP2HClO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287892.
The Materials Project. Materials Data on NaZnP2HClO7 by Materials Project. United States. doi:10.17188/1287892.
The Materials Project. 2020. "Materials Data on NaZnP2HClO7 by Materials Project". United States. doi:10.17188/1287892. https://www.osti.gov/servlets/purl/1287892. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287892,
title = {Materials Data on NaZnP2HClO7 by Materials Project},
author = {The Materials Project},
abstractNote = {NaZnP2O7HCl crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional and consists of eight hydrochloric acid molecules and one NaZnP2O7 framework. In the NaZnP2O7 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.70–2.95 Å. In the second Na site, Na is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.64–2.92 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.98 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Zn, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Na and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Zn, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Na and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom.},
doi = {10.17188/1287892},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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