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Title: Materials Data on K3V14O28 by Materials Project

Abstract

K3V14O28 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.85 Å) and four longer (3.15 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.91 Å) and four longer (3.04 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All K–O bond lengths are 2.73 Å. There are four inequivalent V+3.79+ sites. In the first V+3.79+ site, V+3.79+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of V–O bond distances ranging from 1.93–2.06 Å. In the second V+3.79+ site, V+3.79+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of V–O bond distances ranging from 1.93–2.04 Å. In the third V+3.79+more » site, V+3.79+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of V–O bond distances ranging from 1.92–2.04 Å. In the fourth V+3.79+ site, V+3.79+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of V–O bond distances ranging from 1.94–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.79+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.79+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three V+3.79+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three V+3.79+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.79+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.79+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.79+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.79+ atoms.« less

Publication Date:
Other Number(s):
mp-774428
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; K3V14O28; K-O-V
OSTI Identifier:
1302586
DOI:
10.17188/1302586

Citation Formats

The Materials Project. Materials Data on K3V14O28 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302586.
The Materials Project. Materials Data on K3V14O28 by Materials Project. United States. doi:10.17188/1302586.
The Materials Project. 2020. "Materials Data on K3V14O28 by Materials Project". United States. doi:10.17188/1302586. https://www.osti.gov/servlets/purl/1302586. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1302586,
title = {Materials Data on K3V14O28 by Materials Project},
author = {The Materials Project},
abstractNote = {K3V14O28 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.85 Å) and four longer (3.15 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.91 Å) and four longer (3.04 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All K–O bond lengths are 2.73 Å. There are four inequivalent V+3.79+ sites. In the first V+3.79+ site, V+3.79+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of V–O bond distances ranging from 1.93–2.06 Å. In the second V+3.79+ site, V+3.79+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of V–O bond distances ranging from 1.93–2.04 Å. In the third V+3.79+ site, V+3.79+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of V–O bond distances ranging from 1.92–2.04 Å. In the fourth V+3.79+ site, V+3.79+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of V–O bond distances ranging from 1.94–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.79+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.79+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three V+3.79+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three V+3.79+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.79+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.79+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.79+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.79+ atoms.},
doi = {10.17188/1302586},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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