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Title: Materials Data on K3V5Te4(HO3)8 by Materials Project

Abstract

K3V5Te4(HO3)8 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.83 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.28 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.33 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one VO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.66–2.26 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.68 Å) and two longer (1.84 Å) V–O bond length. There are two inequivalent H1+ sites. Inmore » the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Te3+ sites. In the first Te3+ site, Te3+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.93 Å) Te–O bond length. In the second Te3+ site, Te3+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.92 Å) and one longer (1.94 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, two equivalent V5+, and one Te3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent V5+ and one Te3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one V5+, and one Te3+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Te3+ atom.« less

Publication Date:
Other Number(s):
mp-1197782
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; K3V5Te4(HO3)8; H-K-O-Te-V
OSTI Identifier:
1686059
DOI:
https://doi.org/10.17188/1686059

Citation Formats

The Materials Project. Materials Data on K3V5Te4(HO3)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686059.
The Materials Project. Materials Data on K3V5Te4(HO3)8 by Materials Project. United States. doi:https://doi.org/10.17188/1686059
The Materials Project. 2020. "Materials Data on K3V5Te4(HO3)8 by Materials Project". United States. doi:https://doi.org/10.17188/1686059. https://www.osti.gov/servlets/purl/1686059. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1686059,
title = {Materials Data on K3V5Te4(HO3)8 by Materials Project},
author = {The Materials Project},
abstractNote = {K3V5Te4(HO3)8 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.83 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.28 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.33 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one VO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.66–2.26 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.68 Å) and two longer (1.84 Å) V–O bond length. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Te3+ sites. In the first Te3+ site, Te3+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.93 Å) Te–O bond length. In the second Te3+ site, Te3+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.92 Å) and one longer (1.94 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, two equivalent V5+, and one Te3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent V5+ and one Te3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one V5+, and one Te3+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Te3+ atom.},
doi = {10.17188/1686059},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}