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Title: Materials Data on KVH6SeO9 by Materials Project

Abstract

KVH6SeO9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.21 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.27 Å. There are six inequivalent H1+ sites. In the first 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 second 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 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 1.00 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 ismore » 1.00 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one V5+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one V5+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one V5+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Se6+ atom.« less

Publication Date:
Other Number(s):
mp-1201848
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; KVH6SeO9; H-K-O-Se-V
OSTI Identifier:
1679569
DOI:
https://doi.org/10.17188/1679569

Citation Formats

The Materials Project. Materials Data on KVH6SeO9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679569.
The Materials Project. Materials Data on KVH6SeO9 by Materials Project. United States. doi:https://doi.org/10.17188/1679569
The Materials Project. 2020. "Materials Data on KVH6SeO9 by Materials Project". United States. doi:https://doi.org/10.17188/1679569. https://www.osti.gov/servlets/purl/1679569. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1679569,
title = {Materials Data on KVH6SeO9 by Materials Project},
author = {The Materials Project},
abstractNote = {KVH6SeO9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.21 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.27 Å. There are six inequivalent H1+ sites. In the first 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 second 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 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 1.00 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 1.00 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one V5+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one V5+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one V5+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Se6+ atom.},
doi = {10.17188/1679569},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}