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Title: Materials Data on Cs2Np(SO5)2 by Materials Project

Abstract

Cs2Np(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.54 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.70 Å. Np6+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.80–2.54 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NpO7 pentagonal bipyramids. There is two shorter (1.46 Å) and two longer (1.53 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NpO7 pentagonal bipyramid and an edgeedge with one NpO7 pentagonal bipyramid. There are a spread of S–O bond distances rangingmore » from 1.46–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Np6+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Np6+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Np6+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Np6+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one Np6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Np6+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Np6+ atom.« less

Publication Date:
Other Number(s):
mp-573103
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; Cs2Np(SO5)2; Cs-Np-O-S
OSTI Identifier:
1276470
DOI:
10.17188/1276470

Citation Formats

The Materials Project. Materials Data on Cs2Np(SO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276470.
The Materials Project. Materials Data on Cs2Np(SO5)2 by Materials Project. United States. doi:10.17188/1276470.
The Materials Project. 2020. "Materials Data on Cs2Np(SO5)2 by Materials Project". United States. doi:10.17188/1276470. https://www.osti.gov/servlets/purl/1276470. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1276470,
title = {Materials Data on Cs2Np(SO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Np(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.54 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.70 Å. Np6+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.80–2.54 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NpO7 pentagonal bipyramids. There is two shorter (1.46 Å) and two longer (1.53 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NpO7 pentagonal bipyramid and an edgeedge with one NpO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Np6+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Np6+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Np6+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Np6+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one Np6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Np6+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Np6+ atom.},
doi = {10.17188/1276470},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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