Materials Data on KPF6 by Materials Project

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

DOI:https://doi.org/10.17188/1208287· OSTI ID:1208287

The Materials Project

KPF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with six equivalent PF6 octahedra, edges with six equivalent KF12 cuboctahedra, and faces with two equivalent PF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are six shorter (2.94 Å) and six longer (2.98 Å) K–F bond lengths. P5+ is bonded to six equivalent F1- atoms to form PF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with two equivalent KF12 cuboctahedra. All P–F bond lengths are 1.64 Å. F1- is bonded in a single-bond geometry to two equivalent K1+ and one P5+ 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: 1208287
• Report Number(s): mp-4608
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
KPF6
F-K-P