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Title: Materials Data on KYMnWO6 by Materials Project

Abstract

KYWMnO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.17 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.52 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of W–O bond distances ranging from 1.87–2.08 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of Mn–O bond distances ranging from 2.11–2.37 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Y3+, one W6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Y3+, one W6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in amore » 4-coordinate geometry to two equivalent K1+, one Y3+, one W6+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Y3+, one W6+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded to two equivalent Y3+, one W6+, and one Mn2+ atom to form distorted corner-sharing OY2MnW trigonal pyramids. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+, one W6+, and one Mn2+ atom.« less

Publication Date:
Other Number(s):
mp-1105335
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; KYMnWO6; K-Mn-O-W-Y
OSTI Identifier:
1656174
DOI:
https://doi.org/10.17188/1656174

Citation Formats

The Materials Project. Materials Data on KYMnWO6 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1656174.
The Materials Project. Materials Data on KYMnWO6 by Materials Project. United States. doi:https://doi.org/10.17188/1656174
The Materials Project. 2018. "Materials Data on KYMnWO6 by Materials Project". United States. doi:https://doi.org/10.17188/1656174. https://www.osti.gov/servlets/purl/1656174. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1656174,
title = {Materials Data on KYMnWO6 by Materials Project},
author = {The Materials Project},
abstractNote = {KYWMnO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.17 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.52 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of W–O bond distances ranging from 1.87–2.08 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of Mn–O bond distances ranging from 2.11–2.37 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Y3+, one W6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Y3+, one W6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Y3+, one W6+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Y3+, one W6+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded to two equivalent Y3+, one W6+, and one Mn2+ atom to form distorted corner-sharing OY2MnW trigonal pyramids. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+, one W6+, and one Mn2+ atom.},
doi = {10.17188/1656174},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}