DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Na2ZrPCO10 by Materials Project

Abstract

Na2ZrCPO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.84 Å. Zr is bonded to seven O atoms to form ZrO7 pentagonal bipyramids that share corners with three equivalent PO4 tetrahedra and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.09–2.24 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.34 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted tetrahedral geometry to two equivalent Na, one Zr, and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Zr and one O atom. The O–O bond length is 1.52 Å. In the third O site, O is bonded in an L-shaped geometry tomore » two equivalent Na atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one C atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Zr, and one C atom.« less

Publication Date:
Other Number(s):
mp-1180616
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; Na2ZrPCO10; C-Na-O-P-Zr
OSTI Identifier:
1707500
DOI:
https://doi.org/10.17188/1707500

Citation Formats

The Materials Project. Materials Data on Na2ZrPCO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707500.
The Materials Project. Materials Data on Na2ZrPCO10 by Materials Project. United States. doi:https://doi.org/10.17188/1707500
The Materials Project. 2020. "Materials Data on Na2ZrPCO10 by Materials Project". United States. doi:https://doi.org/10.17188/1707500. https://www.osti.gov/servlets/purl/1707500. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1707500,
title = {Materials Data on Na2ZrPCO10 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2ZrCPO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.84 Å. Zr is bonded to seven O atoms to form ZrO7 pentagonal bipyramids that share corners with three equivalent PO4 tetrahedra and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.09–2.24 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.34 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted tetrahedral geometry to two equivalent Na, one Zr, and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Zr and one O atom. The O–O bond length is 1.52 Å. In the third O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one C atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Zr, and one C atom.},
doi = {10.17188/1707500},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}