Materials Data on Co6C13(SeO6)2 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1286212· OSTI ID:1286212

Co6C13(SeO6)2 is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Co6C13(SeO6)2 clusters. there are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to three C+1.23+ and one Se2- atom. There are a spread of Co–C bond distances ranging from 1.76–1.92 Å. The Co–Se bond length is 2.30 Å. In the second Co2+ site, Co2+ is bonded in a 4-coordinate geometry to three C+1.23+ and one Se2- atom. There are a spread of Co–C bond distances ranging from 1.76–1.94 Å. The Co–Se bond length is 2.30 Å. In the third Co2+ site, Co2+ is bonded in a 4-coordinate geometry to three C+1.23+ and one Se2- atom. There is two shorter (1.77 Å) and one longer (1.93 Å) Co–C bond length. The Co–Se bond length is 2.30 Å. In the fourth Co2+ site, Co2+ is bonded in a 2-coordinate geometry to three C+1.23+ and one Se2- atom. There are a spread of Co–C bond distances ranging from 1.76–1.94 Å. The Co–Se bond length is 2.30 Å. In the fifth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to three C+1.23+ and one Se2- atom. There are a spread of Co–C bond distances ranging from 1.76–1.93 Å. The Co–Se bond length is 2.30 Å. In the sixth Co2+ site, Co2+ is bonded in a 2-coordinate geometry to three C+1.23+ and one Se2- atom. There are a spread of Co–C bond distances ranging from 1.76–1.94 Å. The Co–Se bond length is 2.29 Å. There are thirteen inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.23+ site, C+1.23+ is bonded in a 6-coordinate geometry to six Co2+ atoms. In the fourth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Co2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Co2+ atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ 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: 1286212
• Report Number(s): mp-706566
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Co-O-Se
Co6C13(SeO6)2
crystal structure