Materials Data on K6BiH3(Cl2F)4 by Materials Project
K6BiH3(Cl2F)4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share edges with two equivalent BiCl6 octahedra and edges with four equivalent KCl6 octahedra. There are a spread of K–Cl bond distances ranging from 3.08–3.36 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to six Cl1- and two equivalent F1- atoms. There are a spread of K–Cl bond distances ranging from 3.25–3.37 Å. Both K–F bond lengths are 2.73 Å. Bi3+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share edges with six equivalent KCl6 octahedra. There are three shorter (2.73 Å) and three longer (2.75 Å) Bi–Cl bond lengths. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.40 Å) H–F bond length. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six K1+ atoms to form distorted ClK6 octahedra that share corners with three equivalent ClK6 octahedra, corners with six equivalent ClK4Bi square pyramids, edges with nine ClK4Bi square pyramids, and a faceface with one ClK6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Cl1- site, Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with three equivalent ClK6 octahedra, corners with six equivalent ClK4Bi square pyramids, edges with nine ClK4Bi square pyramids, and a faceface with one ClK6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third Cl1- site, Cl1- is bonded to four K1+ and one Bi3+ atom to form distorted ClK4Bi square pyramids that share corners with two equivalent ClK6 octahedra, corners with seven ClK4Bi square pyramids, edges with three ClK6 octahedra, and edges with five ClK4Bi square pyramids. The corner-sharing octahedral tilt angles are 37°. In the fourth Cl1- site, Cl1- is bonded to four K1+ and one Bi3+ atom to form distorted ClK4Bi square pyramids that share corners with two equivalent ClK6 octahedra, corners with seven ClK4Bi square pyramids, edges with three ClK6 octahedra, and edges with five ClK4Bi square pyramids. The corner-sharing octahedral tilt angles are 37°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent H1+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ atom.
- 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:
- 1285085
- Report Number(s):
- mp-696998
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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