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Title: Materials Data on NdP2H9O10 by Materials Project

Abstract

NdP2H9O10 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.51 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are five inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry tomore » one Nd3+ and two H+0.78+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H+0.78+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H+0.78+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-23970
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; NdP2H9O10; H-Nd-O-P
OSTI Identifier:
1199838
DOI:
https://doi.org/10.17188/1199838

Citation Formats

The Materials Project. Materials Data on NdP2H9O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199838.
The Materials Project. Materials Data on NdP2H9O10 by Materials Project. United States. doi:https://doi.org/10.17188/1199838
The Materials Project. 2020. "Materials Data on NdP2H9O10 by Materials Project". United States. doi:https://doi.org/10.17188/1199838. https://www.osti.gov/servlets/purl/1199838. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1199838,
title = {Materials Data on NdP2H9O10 by Materials Project},
author = {The Materials Project},
abstractNote = {NdP2H9O10 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.51 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are five inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H+0.78+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H+0.78+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H+0.78+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one P5+ atom.},
doi = {10.17188/1199838},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}