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Title: Materials Data on K2Cr2O7 by Materials Project

Abstract

K2Cr2O7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two K2Cr2O7 sheets oriented in the (1, 0, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.91 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.17 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.77 Å) Cr–O bond length. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Cr6+ atom. In themore » third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-704810
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; K2Cr2O7; Cr-K-O
OSTI Identifier:
1285773
DOI:
10.17188/1285773

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2Cr2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285773.
Persson, Kristin, & Project, Materials. Materials Data on K2Cr2O7 by Materials Project. United States. doi:10.17188/1285773.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K2Cr2O7 by Materials Project". United States. doi:10.17188/1285773. https://www.osti.gov/servlets/purl/1285773. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1285773,
title = {Materials Data on K2Cr2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2Cr2O7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two K2Cr2O7 sheets oriented in the (1, 0, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.91 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.17 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.77 Å) Cr–O bond length. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom.},
doi = {10.17188/1285773},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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