Materials Data on K2NbCl6 by Materials Project

Dataset · Wed Jul 15 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1274425· OSTI ID:1274425

The Materials Project

K2NbCl6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.36 Å) and four longer (3.54 Å) K–Cl bond lengths. Nb4+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.43 Å) and two longer (2.46 Å) Nb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Nb4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Nb4+ 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: 1274425
• Report Number(s): mp-568405
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
K2NbCl6
Cl-K-Nb