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Title: Materials Data on CaClF by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1201769· OSTI ID:1201769

CaClF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to five equivalent Cl1- and four equivalent F1- atoms. There are four shorter (2.98 Å) and one longer (3.12 Å) Ca–Cl bond lengths. All Ca–F bond lengths are 2.38 Å. Cl1- is bonded in a 5-coordinate geometry to five equivalent Ca2+ atoms. F1- is bonded to four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra.

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:
1201769
Report Number(s):
mp-27546
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English

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