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Title: Materials Data on NpP2H2CO8 by Materials Project

Abstract

NpCP2H2O8 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Np6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Np–O bond distances ranging from 1.85–2.62 Å. C2- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.82 Å) and one longer (1.83 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C2- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There is two shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degreesmore » geometry to one Np6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Np6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1198291
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; NpP2H2CO8; C-H-Np-O-P
OSTI Identifier:
1682701
DOI:
https://doi.org/10.17188/1682701

Citation Formats

The Materials Project. Materials Data on NpP2H2CO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682701.
The Materials Project. Materials Data on NpP2H2CO8 by Materials Project. United States. doi:https://doi.org/10.17188/1682701
The Materials Project. 2020. "Materials Data on NpP2H2CO8 by Materials Project". United States. doi:https://doi.org/10.17188/1682701. https://www.osti.gov/servlets/purl/1682701. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1682701,
title = {Materials Data on NpP2H2CO8 by Materials Project},
author = {The Materials Project},
abstractNote = {NpCP2H2O8 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Np6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Np–O bond distances ranging from 1.85–2.62 Å. C2- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.82 Å) and one longer (1.83 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C2- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There is two shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Np6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Np6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one P5+ atom.},
doi = {10.17188/1682701},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}