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Title: Materials Data on BaNp(HO2)3 by Materials Project

Abstract

BaNp(HO2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.19 Å. There are two inequivalent Np7+ sites. In the first Np7+ site, Np7+ is bonded to six O2- atoms to form corner-sharing NpO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Np–O bond distances ranging from 1.90–2.41 Å. In the second Np7+ site, Np7+ is bonded to six O2- atoms to form corner-sharing NpO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Np–O bond distances ranging from 1.91–2.37 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2-more » is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Np7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Np7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Np7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Np7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Np7+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1190517
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; BaNp(HO2)3; Ba-H-Np-O
OSTI Identifier:
1753968
DOI:
https://doi.org/10.17188/1753968

Citation Formats

The Materials Project. Materials Data on BaNp(HO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753968.
The Materials Project. Materials Data on BaNp(HO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1753968
The Materials Project. 2020. "Materials Data on BaNp(HO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1753968. https://www.osti.gov/servlets/purl/1753968. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1753968,
title = {Materials Data on BaNp(HO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaNp(HO2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.19 Å. There are two inequivalent Np7+ sites. In the first Np7+ site, Np7+ is bonded to six O2- atoms to form corner-sharing NpO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Np–O bond distances ranging from 1.90–2.41 Å. In the second Np7+ site, Np7+ is bonded to six O2- atoms to form corner-sharing NpO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Np–O bond distances ranging from 1.91–2.37 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Np7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Np7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Np7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Np7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Np7+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms.},
doi = {10.17188/1753968},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}