Materials Data on K3Co(C3O7)2 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1758134· OSTI ID:1758134

K3Co(C3O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.16 Å. In the second 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 2.78–3.25 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.23 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.98 Å. Co1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–1.93 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ 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 second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and one O2- atom. The O–O bond length is 1.23 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one O2- atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Co1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Co1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Co1+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Co1+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Co1+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ 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: 1758134
• Report Number(s): mp-1198626
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Co-K-O
K3Co(C3O7)2
crystal structure