U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KCrH4(C2O5)2 by Materials Project
Abstract
KCrH4(C2O5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing KO8 hexagonal bipyramids. There are four shorter (2.99 Å) and four longer (3.05 Å) K–O bond lengths. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.01 Å) and two longer (2.03 Å) Cr–O bond lengths. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+, one C3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two equivalent H1+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1189653
- 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; KCrH4(C2O5)2; C-Cr-H-K-O
- OSTI Identifier:
- 1740544
- DOI:
- https://doi.org/10.17188/1740544
Citation Formats
The Materials Project. Materials Data on KCrH4(C2O5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1740544.
The Materials Project. Materials Data on KCrH4(C2O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1740544
The Materials Project. 2020.
"Materials Data on KCrH4(C2O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1740544. https://www.osti.gov/servlets/purl/1740544. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1740544,
title = {Materials Data on KCrH4(C2O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KCrH4(C2O5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing KO8 hexagonal bipyramids. There are four shorter (2.99 Å) and four longer (3.05 Å) K–O bond lengths. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.01 Å) and two longer (2.03 Å) Cr–O bond lengths. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+, one C3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two equivalent H1+ atoms.},
doi = {10.17188/1740544},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}