Materials Data on K2SnC4O9 by Materials Project

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

DOI:https://doi.org/10.17188/1685565· OSTI ID:1685565

K2SnC4O9 crystallizes in the triclinic P-1 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 O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.28 Å. In the second K1+ site, K1+ is bonded to seven O2- atoms to form distorted edge-sharing KO7 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.71–2.90 Å. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.20–2.41 Å. There are four inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Sn2+, and one C+3.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sn2+, and one C+3.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C+3.50+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn2+, and one C+3.50+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C+3.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sn2+, and one C+3.50+ atom. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to two K1+ 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: 1685565
• Report Number(s): mp-1199102
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-K-O-Sn
K2SnC4O9
crystal structure