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Title: Materials Data on KMoO4 by Materials Project

Abstract

KMoO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.70–2.91 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.66–3.20 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.10 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.36 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the second O site, O is bonded in a 3-coordinate geometry to one K and two equivalent Mo atoms. In the third O site, O is bonded in a 3-coordinate geometry to one K and two Mo atoms. Inmore » the fourth O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the eighth O site, O is bonded in a water-like geometry to two K atoms.« less

Publication Date:
Other Number(s):
mp-1191627
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; KMoO4; K-Mo-O
OSTI Identifier:
1751346
DOI:
https://doi.org/10.17188/1751346

Citation Formats

The Materials Project. Materials Data on KMoO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751346.
The Materials Project. Materials Data on KMoO4 by Materials Project. United States. doi:https://doi.org/10.17188/1751346
The Materials Project. 2020. "Materials Data on KMoO4 by Materials Project". United States. doi:https://doi.org/10.17188/1751346. https://www.osti.gov/servlets/purl/1751346. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1751346,
title = {Materials Data on KMoO4 by Materials Project},
author = {The Materials Project},
abstractNote = {KMoO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.70–2.91 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.66–3.20 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.10 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.36 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the second O site, O is bonded in a 3-coordinate geometry to one K and two equivalent Mo atoms. In the third O site, O is bonded in a 3-coordinate geometry to one K and two Mo atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the eighth O site, O is bonded in a water-like geometry to two K atoms.},
doi = {10.17188/1751346},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}