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Title: Materials Data on K2V4Zn5O20 by Materials Project

Abstract

K2V4Zn5O20 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.88–3.38 Å. There are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four equivalent ZnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–O bond distances ranging from 1.70–1.81 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with six ZnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–O bond distances ranging from 1.73–1.79 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four VO4 tetrahedra and edges with three ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.32 Å. In the second Zn site, Zn is bonded to six Omore » atoms to form ZnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four equivalent ZnO6 octahedra. There are two shorter (1.92 Å) and four longer (2.23 Å) Zn–O bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Zn atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent K atoms. In the third O site, O is bonded in a linear geometry to one K and two V atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one K, one V, and two Zn atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one K, one V, and two equivalent Zn atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to one K, one V, and two equivalent Zn atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one K, one V, and one Zn atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196558
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K2V4Zn5O20; K-O-V-Zn
OSTI Identifier:
1746661
DOI:
https://doi.org/10.17188/1746661

Citation Formats

The Materials Project. Materials Data on K2V4Zn5O20 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746661.
The Materials Project. Materials Data on K2V4Zn5O20 by Materials Project. United States. doi:https://doi.org/10.17188/1746661
The Materials Project. 2020. "Materials Data on K2V4Zn5O20 by Materials Project". United States. doi:https://doi.org/10.17188/1746661. https://www.osti.gov/servlets/purl/1746661. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1746661,
title = {Materials Data on K2V4Zn5O20 by Materials Project},
author = {The Materials Project},
abstractNote = {K2V4Zn5O20 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.88–3.38 Å. There are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four equivalent ZnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–O bond distances ranging from 1.70–1.81 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with six ZnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–O bond distances ranging from 1.73–1.79 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four VO4 tetrahedra and edges with three ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.32 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four equivalent ZnO6 octahedra. There are two shorter (1.92 Å) and four longer (2.23 Å) Zn–O bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Zn atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent K atoms. In the third O site, O is bonded in a linear geometry to one K and two V atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one K, one V, and two Zn atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one K, one V, and two equivalent Zn atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to one K, one V, and two equivalent Zn atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one K, one V, and one Zn atom.},
doi = {10.17188/1746661},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}