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Title: Materials Data on Np(BH4)4 by Materials Project

Abstract

Np(BH4)4 is Protactinium structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is zero-dimensional and consists of two Np(BH4)4 clusters. Np4+ is bonded to twelve H+0.50+ atoms to form NpH12 cuboctahedra that share faces with four equivalent BH4 tetrahedra. There are eight shorter (2.25 Å) and four longer (2.26 Å) Np–H bond lengths. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one NpH12 cuboctahedra. There is one shorter (1.20 Å) and three longer (1.26 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Np4+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Np4+ and one B3- atom.

Authors:
Publication Date:
Other Number(s):
mp-505372
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Np(BH4)4; B-H-Np
OSTI Identifier:
1262512
DOI:
https://doi.org/10.17188/1262512

Citation Formats

The Materials Project. Materials Data on Np(BH4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262512.
The Materials Project. Materials Data on Np(BH4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1262512
The Materials Project. 2020. "Materials Data on Np(BH4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1262512. https://www.osti.gov/servlets/purl/1262512. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1262512,
title = {Materials Data on Np(BH4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Np(BH4)4 is Protactinium structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is zero-dimensional and consists of two Np(BH4)4 clusters. Np4+ is bonded to twelve H+0.50+ atoms to form NpH12 cuboctahedra that share faces with four equivalent BH4 tetrahedra. There are eight shorter (2.25 Å) and four longer (2.26 Å) Np–H bond lengths. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one NpH12 cuboctahedra. There is one shorter (1.20 Å) and three longer (1.26 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Np4+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Np4+ and one B3- atom.},
doi = {10.17188/1262512},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}