Materials Data on KSrNb2O6F by Materials Project

Dataset · Wed May 10 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1276665· OSTI ID:1276665

KSrNb2O6F crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted edge-sharing KO6 pentagonal pyramids. There are two shorter (2.77 Å) and four longer (2.87 Å) K–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- and four equivalent F1- atoms to form a mixture of face and corner-sharing SrO8F4 cuboctahedra. There are four shorter (2.76 Å) and four longer (2.85 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.67 Å. In the second Sr2+ site, Sr2+ is bonded to eight O2- and four equivalent F1- atoms to form a mixture of face and corner-sharing SrO8F4 cuboctahedra. There are four shorter (2.68 Å) and four longer (2.74 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.86 Å. Nb5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Nb–O bond distances ranging from 1.79–2.02 Å. The Nb–F bond length is 2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Nb5+, and two equivalent F1- atoms. Both O–F bond lengths are 2.77 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+, two equivalent Nb5+, and two equivalent F1- atoms. Both O–F bond lengths are 2.76 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+, two equivalent Nb5+, and two equivalent F1- atoms. Both O–F bond lengths are 2.75 Å. F1- is bonded in a 6-coordinate geometry to four Sr2+, two equivalent Nb5+, and eight O2- atoms.

• 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: 1276665
• Report Number(s): mp-579086
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-K-Nb-O-Sr
KSrNb2O6F
crystal structure