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Title: Materials Data on Na2NdPCO7 by Materials Project

Abstract

Na2NdCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.74 Å. Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share corners with two equivalent NdO7 hexagonal pyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.35–2.72 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NdO7 hexagonal pyramids and an edgeedge with one NdO7 hexagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Nd3+, and one C4+ atom to form distorted ONa2NdC trigonal pyramids that sharemore » corners with three equivalent ONa2NdP tetrahedra and edges with two equivalent ONa2NdC trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Na1+, one Nd3+, and one C4+ atom to form distorted ONa2NdC trigonal pyramids that share corners with three equivalent ONa2NdP tetrahedra and edges with two equivalent ONa2NdC trigonal pyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Nd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Nd3+, and one P5+ atom to form distorted corner-sharing ONa2NdP tetrahedra.« less

Publication Date:
Other Number(s):
mp-767606
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; Na2NdPCO7; C-Na-Nd-O-P
OSTI Identifier:
1297731
DOI:
10.17188/1297731

Citation Formats

The Materials Project. Materials Data on Na2NdPCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297731.
The Materials Project. Materials Data on Na2NdPCO7 by Materials Project. United States. doi:10.17188/1297731.
The Materials Project. 2020. "Materials Data on Na2NdPCO7 by Materials Project". United States. doi:10.17188/1297731. https://www.osti.gov/servlets/purl/1297731. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1297731,
title = {Materials Data on Na2NdPCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2NdCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.74 Å. Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share corners with two equivalent NdO7 hexagonal pyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.35–2.72 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NdO7 hexagonal pyramids and an edgeedge with one NdO7 hexagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Nd3+, and one C4+ atom to form distorted ONa2NdC trigonal pyramids that share corners with three equivalent ONa2NdP tetrahedra and edges with two equivalent ONa2NdC trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Na1+, one Nd3+, and one C4+ atom to form distorted ONa2NdC trigonal pyramids that share corners with three equivalent ONa2NdP tetrahedra and edges with two equivalent ONa2NdC trigonal pyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Nd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Nd3+, and one P5+ atom to form distorted corner-sharing ONa2NdP tetrahedra.},
doi = {10.17188/1297731},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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