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Title: Materials Data on Np2H12SO14 by Materials Project

Abstract

Np2H10SO13H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two Np2H10SO13 sheets oriented in the (0, 1, 0) direction. In each Np2H10SO13 sheet, there are two inequivalent Np5+ sites. In the first Np5+ site, Np5+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three equivalent NpO7 pentagonal bipyramids and a cornercorner with one SO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.84–2.62 Å. In the second Np5+ site, Np5+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three equivalent NpO7 pentagonal bipyramids and a cornercorner with one SO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.87–2.48 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in amore » single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two NpO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Np5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Np5+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Np5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two 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 single-bond geometry to one Np5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Np5+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one Np5+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Np5+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Np5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np5+ and one S6+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1271357
Report Number(s):
mp-560243
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Np2H12SO14; H-Np-O-S

Citation Formats

The Materials Project. Materials Data on Np2H12SO14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271357.
The Materials Project. Materials Data on Np2H12SO14 by Materials Project. United States. https://doi.org/10.17188/1271357
The Materials Project. Sat . "Materials Data on Np2H12SO14 by Materials Project". United States. https://doi.org/10.17188/1271357. https://www.osti.gov/servlets/purl/1271357.
@article{osti_1271357,
title = {Materials Data on Np2H12SO14 by Materials Project},
author = {The Materials Project},
abstractNote = {Np2H10SO13H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two Np2H10SO13 sheets oriented in the (0, 1, 0) direction. In each Np2H10SO13 sheet, there are two inequivalent Np5+ sites. In the first Np5+ site, Np5+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three equivalent NpO7 pentagonal bipyramids and a cornercorner with one SO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.84–2.62 Å. In the second Np5+ site, Np5+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three equivalent NpO7 pentagonal bipyramids and a cornercorner with one SO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.87–2.48 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second 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 third 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 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 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two NpO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Np5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Np5+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Np5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two 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 single-bond geometry to one Np5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Np5+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one Np5+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Np5+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Np5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np5+ and one S6+ atom.},
doi = {10.17188/1271357},
url = {https://www.osti.gov/biblio/1271357}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}