Materials Data on Ca(ClO3)2 by Materials Project

Dataset · Wed Jun 07 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1298534· OSTI ID:1298534

Ca(ClO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.82 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.52 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.51 Å. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.52 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.49 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.51 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.50 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O 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: 1298534
• Report Number(s): mp-768870
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca(ClO3)2
Ca-Cl-O
crystal structure