Materials Data on K6Co2C12O31 by Materials Project
K6Co2C12O31 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six 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 2.81–3.34 Å. In the second 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 2.68–3.09 Å. In the third 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 2.73–3.10 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.43 Å. In the fifth 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 2.72–3.04 Å. In the sixth K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.33 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.92 Å. In the second Co4+ site, Co4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.92 Å. There are twelve 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 (1.24 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 (1.25 Å) and one longer (1.29 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 (1.23 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 (1.31 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. In the seventh 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 (1.29 Å) C–O bond length. In the eighth 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 (1.29 Å) C–O bond length. In the ninth 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 (1.29 Å) C–O bond length. In the tenth 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 eleventh 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 twelfth 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 (1.29 Å) C–O bond length. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co4+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+, one C4+, and one O2- atom. The O–O bond length is 2.98 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co4+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one Co4+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Co4+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ 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 bent 120 degrees geometry to one 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 three K1+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co4+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one Co4+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Co4+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Co4+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two O2- atoms. There is one shorter (1.23 Å) and one longer (2.13 Å) O–O bond length. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and three O2- atoms. The O–O bond length is 2.12 Å. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two O2- atoms. The O–O bond length is 1.23 Å. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ atoms. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two O2- atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1731292
- Report Number(s):
- mp-1202089
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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