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Title: Materials Data on K2MoSe2O11 by Materials Project

Abstract

K2MoSe2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.81–3.39 Å. In the second K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–3.32 Å. Mo is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.23 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.69–1.80 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.83 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the second O site, O is bonded in amore » 3-coordinate geometry to one K, one Mo, and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Se atom. In the fifth O site, O is bonded in a distorted water-like geometry to three K atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one K and one Se atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Mo, and one Se atom. In the tenth O site, O is bonded in a water-like geometry to one K and one O atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Mo, and one Se atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1181610
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; K2MoSe2O11; K-Mo-O-Se
OSTI Identifier:
1688948
DOI:
https://doi.org/10.17188/1688948

Citation Formats

The Materials Project. Materials Data on K2MoSe2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688948.
The Materials Project. Materials Data on K2MoSe2O11 by Materials Project. United States. doi:https://doi.org/10.17188/1688948
The Materials Project. 2020. "Materials Data on K2MoSe2O11 by Materials Project". United States. doi:https://doi.org/10.17188/1688948. https://www.osti.gov/servlets/purl/1688948. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1688948,
title = {Materials Data on K2MoSe2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {K2MoSe2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.81–3.39 Å. In the second K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–3.32 Å. Mo is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.23 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.69–1.80 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.83 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Se atom. In the fifth O site, O is bonded in a distorted water-like geometry to three K atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one K and one Se atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Mo, and one Se atom. In the tenth O site, O is bonded in a water-like geometry to one K and one O atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Mo, and one Se atom.},
doi = {10.17188/1688948},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}