U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KMg(H2Cl)3 by Materials Project
Abstract
MgH2K3Mg2H10Cl9(H2)3 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional and consists of sixteen hydrogen molecules, four mgh2 molecules, and one K3Mg2H10Cl9 framework. In the K3Mg2H10Cl9 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are two shorter (3.12 Å) and two longer (3.25 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to one H and three Cl1- atoms. The K–H bond length is 2.59 Å. There are a spread of K–Cl bond distances ranging from 3.36–3.52 Å. Mg2+ is bonded in a distorted trigonal planar geometry to two H and one Cl1- atom. There is one shorter (1.75 Å) and one longer (1.77 Å) Mg–H bond length. The Mg–Cl bond length is 2.43 Å. There are five inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one K1+ and one Mg2+ atom. In the second H site, H is bonded in a linear geometry to two Cl1- atoms. There is one shorter (1.35 Å) and one longer (2.03 Å) H–Cl bond length. In the third Hmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1213593
- 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; KMg(H2Cl)3; Cl-H-K-Mg
- OSTI Identifier:
- 1718355
- DOI:
- https://doi.org/10.17188/1718355
Citation Formats
The Materials Project. Materials Data on KMg(H2Cl)3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1718355.
The Materials Project. Materials Data on KMg(H2Cl)3 by Materials Project. United States. doi:https://doi.org/10.17188/1718355
The Materials Project. 2019.
"Materials Data on KMg(H2Cl)3 by Materials Project". United States. doi:https://doi.org/10.17188/1718355. https://www.osti.gov/servlets/purl/1718355. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1718355,
title = {Materials Data on KMg(H2Cl)3 by Materials Project},
author = {The Materials Project},
abstractNote = {MgH2K3Mg2H10Cl9(H2)3 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional and consists of sixteen hydrogen molecules, four mgh2 molecules, and one K3Mg2H10Cl9 framework. In the K3Mg2H10Cl9 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are two shorter (3.12 Å) and two longer (3.25 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to one H and three Cl1- atoms. The K–H bond length is 2.59 Å. There are a spread of K–Cl bond distances ranging from 3.36–3.52 Å. Mg2+ is bonded in a distorted trigonal planar geometry to two H and one Cl1- atom. There is one shorter (1.75 Å) and one longer (1.77 Å) Mg–H bond length. The Mg–Cl bond length is 2.43 Å. There are five inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one K1+ and one Mg2+ atom. In the second H site, H is bonded in a linear geometry to two Cl1- atoms. There is one shorter (1.35 Å) and one longer (2.03 Å) H–Cl bond length. In the third H site, H is bonded in a linear geometry to two Cl1- atoms. There is one shorter (1.34 Å) and one longer (1.99 Å) H–Cl bond length. In the fourth H site, H is bonded in a single-bond geometry to one Mg2+ atom. In the fifth H site, H is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one H atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two K1+, one Mg2+, and one H atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent H atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one H atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one H atom.},
doi = {10.17188/1718355},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}