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Title: Materials Data on NpH6Cl2O13 by Materials Project

Abstract

NpH6O13Cl2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NpH6O13Cl2 clusters. Np is bonded to seven O atoms to form distorted NpO7 pentagonal bipyramids that share corners with two ClO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.77–2.49 Å. There are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Np atom.more » In the second O site, O is bonded in a single-bond geometry to one Np atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Np and one Cl atom. The O–Cl bond length is 1.51 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Np and one Cl atom. The O–Cl bond length is 1.53 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the ninth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eleventh O site, O is bonded in a water-like geometry to one Np and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Np and two equivalent H atoms. In the thirteenth O site, O is bonded in a water-like geometry to one Np and two H atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one NpO7 pentagonal bipyramid. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one NpO7 pentagonal bipyramid.« less

Publication Date:
Other Number(s):
mp-1201541
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; NpH6Cl2O13; Cl-H-Np-O
OSTI Identifier:
1676968
DOI:
https://doi.org/10.17188/1676968

Citation Formats

The Materials Project. Materials Data on NpH6Cl2O13 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1676968.
The Materials Project. Materials Data on NpH6Cl2O13 by Materials Project. United States. doi:https://doi.org/10.17188/1676968
The Materials Project. 2019. "Materials Data on NpH6Cl2O13 by Materials Project". United States. doi:https://doi.org/10.17188/1676968. https://www.osti.gov/servlets/purl/1676968. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1676968,
title = {Materials Data on NpH6Cl2O13 by Materials Project},
author = {The Materials Project},
abstractNote = {NpH6O13Cl2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NpH6O13Cl2 clusters. Np is bonded to seven O atoms to form distorted NpO7 pentagonal bipyramids that share corners with two ClO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.77–2.49 Å. There are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Np atom. In the second O site, O is bonded in a single-bond geometry to one Np atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Np and one Cl atom. The O–Cl bond length is 1.51 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Np and one Cl atom. The O–Cl bond length is 1.53 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the ninth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eleventh O site, O is bonded in a water-like geometry to one Np and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Np and two equivalent H atoms. In the thirteenth O site, O is bonded in a water-like geometry to one Np and two H atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one NpO7 pentagonal bipyramid. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one NpO7 pentagonal bipyramid.},
doi = {10.17188/1676968},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}