Materials Data on CaHClO by Materials Project

Dataset · Thu Jul 16 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1280151· OSTI ID:1280151

The Materials Project

CaClOH crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two CaClOH sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 3-coordinate geometry to three equivalent O2- and three equivalent Cl1- atoms. All Ca–O bond lengths are 2.35 Å. All Ca–Cl bond lengths are 2.89 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom. Cl1- is bonded in a 4-coordinate geometry to three 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: 1280151
• Report Number(s): mp-642725
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
CaHClO
Ca-Cl-H-O