U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KMgH(CO5)2 by Materials Project
Abstract
KMgH(CO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share edges with two equivalent MgO6 octahedra. There are a spread of K–O bond distances ranging from 2.63–3.04 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share edges with two equivalent KO8 hexagonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. H is bonded in a linear geometry to two equivalent O atoms. Both H–O bond lengths are 1.21 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K, one C, and one H atom. In the second O site, O is bonded in a 4-coordinate geometry to one K, one Mg, and two O atoms. There is one shorter (1.34 Å) and one longer (1.83 Å) O–O bond length. In the third O site, O is bonded in a single-bond geometry to one K, onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1211898
- 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; KMgH(CO5)2; C-H-K-Mg-O
- OSTI Identifier:
- 1751272
- DOI:
- https://doi.org/10.17188/1751272
Citation Formats
The Materials Project. Materials Data on KMgH(CO5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1751272.
The Materials Project. Materials Data on KMgH(CO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1751272
The Materials Project. 2020.
"Materials Data on KMgH(CO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1751272. https://www.osti.gov/servlets/purl/1751272. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1751272,
title = {Materials Data on KMgH(CO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KMgH(CO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share edges with two equivalent MgO6 octahedra. There are a spread of K–O bond distances ranging from 2.63–3.04 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share edges with two equivalent KO8 hexagonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. H is bonded in a linear geometry to two equivalent O atoms. Both H–O bond lengths are 1.21 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K, one C, and one H atom. In the second O site, O is bonded in a 4-coordinate geometry to one K, one Mg, and two O atoms. There is one shorter (1.34 Å) and one longer (1.83 Å) O–O bond length. In the third O site, O is bonded in a single-bond geometry to one K, one C, and one O atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one C atom.},
doi = {10.17188/1751272},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon May 04 00:00:00 EDT 2020},
month = {Mon May 04 00:00:00 EDT 2020}
}