Materials Data on CaH4(ClO)2 by Materials Project
CaH4(OCl)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaH4(OCl)2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form corner-sharing CaCl4O2 octahedra. The corner-sharing octahedral tilt angles are 61°. Both Ca–O bond lengths are 2.34 Å. All Ca–Cl bond lengths are 2.79 Å. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two H1+ atoms. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1284965
- Report Number(s):
- mp-696166
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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