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Title: Materials Data on KV5NiO22 by Materials Project

Abstract

KV5NiO22 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.77–3.21 Å. There are five inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.47 Å. In the second V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.44 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.32 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.35 Å. In the fifth V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.09 Å. Ni is bonded in a 2-coordinate geometry to five O atoms. There are a spread of Ni–Omore » bond distances ranging from 1.66–2.64 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Ni and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a distorted water-like geometry to one Ni and one O atom. The O–O bond length is 1.45 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one Ni, and one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one V atom. In the eighth O site, O is bonded in a single-bond geometry to one Ni atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one V atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one K and one O atom. In the eleventh O site, O is bonded in a water-like geometry to one K and one O atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one K and two V atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the sixteenth O site, O is bonded to six V atoms to form distorted edge-sharing OV6 octahedra. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one K and one V atom. In the twentieth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one K and one V atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1205287
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; KV5NiO22; K-Ni-O-V
OSTI Identifier:
1740974
DOI:
https://doi.org/10.17188/1740974

Citation Formats

The Materials Project. Materials Data on KV5NiO22 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740974.
The Materials Project. Materials Data on KV5NiO22 by Materials Project. United States. doi:https://doi.org/10.17188/1740974
The Materials Project. 2020. "Materials Data on KV5NiO22 by Materials Project". United States. doi:https://doi.org/10.17188/1740974. https://www.osti.gov/servlets/purl/1740974. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1740974,
title = {Materials Data on KV5NiO22 by Materials Project},
author = {The Materials Project},
abstractNote = {KV5NiO22 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.77–3.21 Å. There are five inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.47 Å. In the second V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.44 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.32 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.35 Å. In the fifth V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.09 Å. Ni is bonded in a 2-coordinate geometry to five O atoms. There are a spread of Ni–O bond distances ranging from 1.66–2.64 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Ni and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a distorted water-like geometry to one Ni and one O atom. The O–O bond length is 1.45 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one Ni, and one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one V atom. In the eighth O site, O is bonded in a single-bond geometry to one Ni atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one V atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one K and one O atom. In the eleventh O site, O is bonded in a water-like geometry to one K and one O atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one K and two V atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the sixteenth O site, O is bonded to six V atoms to form distorted edge-sharing OV6 octahedra. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one K and one V atom. In the twentieth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one K and one V atom.},
doi = {10.17188/1740974},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}