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Title: Materials Data on Rb4NpS2ClO10 by Materials Project

Abstract

Rb4NpS2O10Cl crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven O2- and one Cl1- atom to form distorted RbClO7 hexagonal bipyramids that share a cornercorner with one RbClO7 hexagonal bipyramid, a cornercorner with one SO4 tetrahedra, edges with four equivalent RbClO7 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.89–3.29 Å. The Rb–Cl bond length is 3.32 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.13 Å. Both Rb–Cl bond lengths are 3.37 Å. Np5+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Np–O bond lengths are 1.86 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one RbClO7 hexagonal bipyramid and edges with two equivalent RbClO7 hexagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bondedmore » in a distorted single-bond geometry to three Rb1+ and one Np5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. Cl1- is bonded to six Rb1+ atoms to form edge-sharing ClRb6 octahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558745
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; Rb4NpS2ClO10; Cl-Np-O-Rb-S
OSTI Identifier:
1270477
DOI:
10.17188/1270477

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Rb4NpS2ClO10 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1270477.
Persson, Kristin, & Project, Materials. Materials Data on Rb4NpS2ClO10 by Materials Project. United States. doi:10.17188/1270477.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on Rb4NpS2ClO10 by Materials Project". United States. doi:10.17188/1270477. https://www.osti.gov/servlets/purl/1270477. Pub date:Thu Jan 10 00:00:00 EST 2019
@article{osti_1270477,
title = {Materials Data on Rb4NpS2ClO10 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Rb4NpS2O10Cl crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven O2- and one Cl1- atom to form distorted RbClO7 hexagonal bipyramids that share a cornercorner with one RbClO7 hexagonal bipyramid, a cornercorner with one SO4 tetrahedra, edges with four equivalent RbClO7 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.89–3.29 Å. The Rb–Cl bond length is 3.32 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.13 Å. Both Rb–Cl bond lengths are 3.37 Å. Np5+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Np–O bond lengths are 1.86 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one RbClO7 hexagonal bipyramid and edges with two equivalent RbClO7 hexagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Np5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. Cl1- is bonded to six Rb1+ atoms to form edge-sharing ClRb6 octahedra.},
doi = {10.17188/1270477},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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