Materials Data on K2SbSO4F3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1267995· OSTI ID:1267995

K2SbSO4F3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to four O2- and six F1- atoms. There are a spread of K–O bond distances ranging from 2.93–3.42 Å. There are a spread of K–F bond distances ranging from 2.73–3.12 Å. In the second K1+ site, K1+ is bonded to four O2- and three F1- atoms to form distorted KO4F3 pentagonal bipyramids that share corners with two equivalent KO4F3 pentagonal bipyramids and corners with four equivalent SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.70–2.99 Å. There are two shorter (2.75 Å) and one longer (2.86 Å) K–F bond lengths. Sb3+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.36 Å) and one longer (2.45 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 1.99–2.05 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent KO4F3 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sb3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sb3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the third F1- site, F1- is bonded to three K1+ and one Sb3+ atom to form distorted corner-sharing FK3Sb tetrahedra.

• 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: 1267995
• Report Number(s): mp-554643
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-K-O-S-Sb
K2SbSO4F3
crystal structure