Materials Data on K3BrCl2 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1759496· OSTI ID:1759496

K3BrCl2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent KBr3Cl3 octahedra and edges with twelve KCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.21 Å. In the second K1+ site, K1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing KBr3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.31 Å. All K–Cl bond lengths are 3.21 Å. Br1- is bonded to six equivalent K1+ atoms to form BrK6 octahedra that share corners with six equivalent ClK6 octahedra, edges with six equivalent BrK6 octahedra, and edges with six equivalent ClK6 octahedra. The corner-sharing octahedral tilt angles are 3°. Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with three equivalent BrK6 octahedra, corners with three equivalent ClK6 octahedra, edges with three equivalent BrK6 octahedra, and edges with nine equivalent ClK6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

• 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: 1759496
• Report Number(s): mp-1223790
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-Cl-K
K3BrCl2
crystal structure