DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on K2Cr3O9 by Materials Project

Abstract

K2Cr3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.13 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.88 Å. There are three inequivalent Cr+5.33+ sites. In the first Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.86–2.05 Å. In the second Cr+5.33+ site, Cr+5.33+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.63 Å) and two longer (1.71 Å) Cr–O bond length. In the third Cr+5.33+ site, Cr+5.33+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–O bond distances ranging from 1.62–1.81 Å. There are seven inequivalentmore » O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Cr+5.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Cr+5.33+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and two equivalent Cr+5.33+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to four K1+ and one Cr+5.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Cr+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Cr+5.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cr+5.33+ atom.« less

Publication Date:
Other Number(s):
mp-1193190
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; K2Cr3O9; Cr-K-O
OSTI Identifier:
1727103
DOI:
https://doi.org/10.17188/1727103

Citation Formats

The Materials Project. Materials Data on K2Cr3O9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1727103.
The Materials Project. Materials Data on K2Cr3O9 by Materials Project. United States. doi:https://doi.org/10.17188/1727103
The Materials Project. 2019. "Materials Data on K2Cr3O9 by Materials Project". United States. doi:https://doi.org/10.17188/1727103. https://www.osti.gov/servlets/purl/1727103. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1727103,
title = {Materials Data on K2Cr3O9 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Cr3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.13 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.88 Å. There are three inequivalent Cr+5.33+ sites. In the first Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.86–2.05 Å. In the second Cr+5.33+ site, Cr+5.33+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.63 Å) and two longer (1.71 Å) Cr–O bond length. In the third Cr+5.33+ site, Cr+5.33+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–O bond distances ranging from 1.62–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Cr+5.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Cr+5.33+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and two equivalent Cr+5.33+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to four K1+ and one Cr+5.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Cr+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Cr+5.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cr+5.33+ atom.},
doi = {10.17188/1727103},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}