Materials Data on K3NbHOF7 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1285022· OSTI ID:1285022

K3NbHOF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.79 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The K–O bond length is 2.86 Å. There are a spread of K–F bond distances ranging from 2.63–3.24 Å. Nb5+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Nb–O bond length is 1.79 Å. There are a spread of Nb–F bond distances ranging from 1.99–2.12 Å. H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one H1+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent K1+ and one Nb5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom.

• 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: 1285022
• Report Number(s): mp-696651
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-H-K-Nb-O
K3NbHOF7
crystal structure