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Title: Materials Data on NpH4ClO4 by Materials Project

Abstract

NpH4O4Cl crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Np5+ sites. In the first Np5+ site, Np5+ is bonded in a 7-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Np–O bond distances ranging from 1.87–2.50 Å. There are one shorter (2.78 Å) and one longer (3.00 Å) Np–Cl bond lengths. In the second Np5+ site, Np5+ is bonded to seven O2- atoms to form distorted corner-sharing NpO7 pentagonal bipyramids. There are a spread of Np–O bond distances ranging from 1.87–2.58 Å. There are eight 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bondedmore » in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Np5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Np5+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Np5+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Np5+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Np5+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Np5+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Np5+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Np5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Np5+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Np5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195494
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; NpH4ClO4; Cl-H-Np-O
OSTI Identifier:
1654797
DOI:
https://doi.org/10.17188/1654797

Citation Formats

The Materials Project. Materials Data on NpH4ClO4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1654797.
The Materials Project. Materials Data on NpH4ClO4 by Materials Project. United States. doi:https://doi.org/10.17188/1654797
The Materials Project. 2019. "Materials Data on NpH4ClO4 by Materials Project". United States. doi:https://doi.org/10.17188/1654797. https://www.osti.gov/servlets/purl/1654797. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1654797,
title = {Materials Data on NpH4ClO4 by Materials Project},
author = {The Materials Project},
abstractNote = {NpH4O4Cl crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Np5+ sites. In the first Np5+ site, Np5+ is bonded in a 7-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Np–O bond distances ranging from 1.87–2.50 Å. There are one shorter (2.78 Å) and one longer (3.00 Å) Np–Cl bond lengths. In the second Np5+ site, Np5+ is bonded to seven O2- atoms to form distorted corner-sharing NpO7 pentagonal bipyramids. There are a spread of Np–O bond distances ranging from 1.87–2.58 Å. There are eight 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Np5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Np5+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Np5+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Np5+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Np5+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Np5+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Np5+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Np5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Np5+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Np5+ atom.},
doi = {10.17188/1654797},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}