Materials Data on CaH12(ClO3)2 by Materials Project
Ca(H2O)6Cl2 crystallizes in the trigonal P321 space group. The structure is one-dimensional and consists of two hydrochloric acid molecules and one Ca(H2O)6 ribbon oriented in the (0, 0, 1) direction. In the Ca(H2O)6 ribbon, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.46 Å) and six longer (2.63 Å) Ca–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two equivalent H1+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1199802
- Report Number(s):
- mp-23914
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on CaH12(BrO3)2 by Materials Project
Materials Data on SrH12(ClO3)2 by Materials Project
Materials Data on CaH12(W3Cl)2 by Materials Project
Dataset
·
Thu Apr 30 00:00:00 EDT 2020
·
OSTI ID:1199879
Materials Data on SrH12(ClO3)2 by Materials Project
Dataset
·
Tue Jul 14 00:00:00 EDT 2020
·
OSTI ID:1199782
Materials Data on CaH12(W3Cl)2 by Materials Project
Dataset
·
Fri Jan 11 23:00:00 EST 2019
·
OSTI ID:1695450