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Title: Materials Data on V3NiH48(SO10)4 by Materials Project

Abstract

(V(H2O)6)2VH12(SO7)2NiH12(SO7)2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of four V(H2O)6 clusters; two NiH12(SO7)2 ribbons oriented in the (0, 1, 0) direction; and two VH12(SO7)2 ribbons oriented in the (0, 1, 0) direction. In each V(H2O)6 cluster, V is bonded in an octahedral geometry to six O atoms. There are two shorter (2.16 Å) and four longer (2.17 Å) V–O bond lengths. There are twelve 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 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bondmore » geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh 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 eighth 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 ninth 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 tenth 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 eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the fifth O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In each NiH12(SO7)2 ribbon, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 2.06–2.13 Å. There are six 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 0.99 Å. In the third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.77 Å) H–O bond length. 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. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one S atom. In the second O site, O is bonded in a distorted water-like geometry to one Ni and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one Ni and two H atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to two H and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one S atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Ni and two H atoms. In each VH12(SO7)2 ribbon, V is bonded in an octahedral geometry to six O atoms. There are four shorter (2.16 Å) and two longer (2.22 Å) V–O bond lengths. There are six 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 0.99 Å. In the third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. 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. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one S atom. In the second O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to two H and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one S atom. In the seventh O site, O is bonded in a distorted water-like geometry to one V and two H atoms.« less

Publication Date:
Other Number(s):
mp-1217614
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; V3NiH48(SO10)4; H-Ni-O-S-V
OSTI Identifier:
1685497
DOI:
https://doi.org/10.17188/1685497

Citation Formats

The Materials Project. Materials Data on V3NiH48(SO10)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685497.
The Materials Project. Materials Data on V3NiH48(SO10)4 by Materials Project. United States. doi:https://doi.org/10.17188/1685497
The Materials Project. 2019. "Materials Data on V3NiH48(SO10)4 by Materials Project". United States. doi:https://doi.org/10.17188/1685497. https://www.osti.gov/servlets/purl/1685497. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1685497,
title = {Materials Data on V3NiH48(SO10)4 by Materials Project},
author = {The Materials Project},
abstractNote = {(V(H2O)6)2VH12(SO7)2NiH12(SO7)2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of four V(H2O)6 clusters; two NiH12(SO7)2 ribbons oriented in the (0, 1, 0) direction; and two VH12(SO7)2 ribbons oriented in the (0, 1, 0) direction. In each V(H2O)6 cluster, V is bonded in an octahedral geometry to six O atoms. There are two shorter (2.16 Å) and four longer (2.17 Å) V–O bond lengths. There are twelve 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 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh 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 eighth 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 ninth 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 tenth 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 eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the fifth O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In each NiH12(SO7)2 ribbon, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 2.06–2.13 Å. There are six 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 0.99 Å. In the third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.77 Å) H–O bond length. 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. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one S atom. In the second O site, O is bonded in a distorted water-like geometry to one Ni and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one Ni and two H atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to two H and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one S atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Ni and two H atoms. In each VH12(SO7)2 ribbon, V is bonded in an octahedral geometry to six O atoms. There are four shorter (2.16 Å) and two longer (2.22 Å) V–O bond lengths. There are six 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 0.99 Å. In the third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. 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. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one S atom. In the second O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to two H and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one S atom. In the seventh O site, O is bonded in a distorted water-like geometry to one V and two H atoms.},
doi = {10.17188/1685497},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}