Materials Data on K5NaFe2(CO2)12 by Materials Project

Dataset · Sat Nov 16 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1285664· OSTI ID:1285664

K5NaFe2(CO2)12 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.12 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.75 Å) and three longer (3.06 Å) K–O bond lengths. Na1+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.46 Å. Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.05 Å) Fe–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the second C3+ site, C3+ 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe3+, and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Fe3+, and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Na1+, and one C3+ 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: 1285664
• Report Number(s): mp-704100
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Fe-K-Na-O
K5NaFe2(CO2)12
crystal structure