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Title: Materials Data on NaNdPCO7 by Materials Project

Abstract

NaNdCPO7 crystallizes in the monoclinic P2_1 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 2.29–2.82 Å. Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.29–3.07 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.29 Å) C–O bond length. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Nd, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one C atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one P atom. In themore » fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, two equivalent Nd, and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Na, one Nd, and one P atom.« less

Publication Date:
Other Number(s):
mp-767688
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; NaNdPCO7; C-Na-Nd-O-P
OSTI Identifier:
1297799
DOI:
10.17188/1297799

Citation Formats

The Materials Project. Materials Data on NaNdPCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297799.
The Materials Project. Materials Data on NaNdPCO7 by Materials Project. United States. doi:10.17188/1297799.
The Materials Project. 2020. "Materials Data on NaNdPCO7 by Materials Project". United States. doi:10.17188/1297799. https://www.osti.gov/servlets/purl/1297799. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1297799,
title = {Materials Data on NaNdPCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {NaNdCPO7 crystallizes in the monoclinic P2_1 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 2.29–2.82 Å. Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.29–3.07 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.29 Å) C–O bond length. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Nd, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one C atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, two equivalent Nd, and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Na, one Nd, and one P atom.},
doi = {10.17188/1297799},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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