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Title: Materials Data on KMo4AsO15 by Materials Project

Abstract

KMo4AsO15 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–2.87 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one AsO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–2.07 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.48 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.36 Å. In the fourth Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–2.28 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharingmore » octahedra tilt angles range from 39–40°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Mo6+ atom.« less

Publication Date:
Other Number(s):
mp-1203695
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; KMo4AsO15; As-K-Mo-O
OSTI Identifier:
1677059
DOI:
https://doi.org/10.17188/1677059

Citation Formats

The Materials Project. Materials Data on KMo4AsO15 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1677059.
The Materials Project. Materials Data on KMo4AsO15 by Materials Project. United States. doi:https://doi.org/10.17188/1677059
The Materials Project. 2019. "Materials Data on KMo4AsO15 by Materials Project". United States. doi:https://doi.org/10.17188/1677059. https://www.osti.gov/servlets/purl/1677059. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1677059,
title = {Materials Data on KMo4AsO15 by Materials Project},
author = {The Materials Project},
abstractNote = {KMo4AsO15 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–2.87 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one AsO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–2.07 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.48 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.36 Å. In the fourth Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–2.28 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Mo6+ atom.},
doi = {10.17188/1677059},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}