Materials Data on Li2Co2H24C6(N4O5)3 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1688310· OSTI ID:1688310

(LiCoC3N6H11O7)2H2O crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one water molecule and one LiCoC3N6H11O7 sheet oriented in the (0, 0, 1) direction. In the LiCoC3N6H11O7 sheet, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the second Li1+ site, Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in an octahedral geometry to three N+2.33- and three O2- atoms. There are a spread of Co–N bond distances ranging from 2.17–2.20 Å. There are a spread of Co–O bond distances ranging from 2.08–2.12 Å. In the second Co4+ site, Co4+ is bonded in an octahedral geometry to three N+2.33- and three O2- atoms. There are two shorter (2.17 Å) and one longer (2.18 Å) Co–N bond lengths. There are a spread of Co–O bond distances ranging from 2.07–2.12 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one N+2.33- and two O2- atoms. The C–N bond length is 1.37 Å. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N+2.33- and two O2- atoms. The C–N bond length is 1.37 Å. Both C–O bond lengths are 1.29 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to one N+2.33- and two O2- atoms. The C–N bond length is 1.37 Å. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to one N+2.33- and two O2- atoms. The C–N bond length is 1.37 Å. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to one N+2.33- and two O2- atoms. The C–N bond length is 1.37 Å. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to one N+2.33- and two O2- atoms. The C–N bond length is 1.37 Å. There is one shorter (1.27 Å) and one longer (1.30 Å) C–O bond length. There are twelve inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a 3-coordinate geometry to one C4+, one N+2.33-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.03 Å. In the second N+2.33- site, N+2.33- is bonded in a 3-coordinate geometry to one C4+, one N+2.33-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.03 Å. In the third N+2.33- site, N+2.33- is bonded in a distorted water-like geometry to one Co4+, one N+2.33-, and two H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the fourth N+2.33- site, N+2.33- is bonded in a distorted water-like geometry to one Co4+, one N+2.33-, and two H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the fifth N+2.33- site, N+2.33- is bonded in a distorted water-like geometry to one Co4+, one N+2.33-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the sixth N+2.33- site, N+2.33- is bonded in a distorted water-like geometry to one Co4+, one N+2.33-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the seventh N+2.33- site, N+2.33- is bonded in a 2-coordinate geometry to one C4+, one N+2.33-, and one H1+ atom. The N–H bond length is 1.03 Å. In the eighth N+2.33- site, N+2.33- is bonded in a 2-coordinate geometry to one C4+, one N+2.33-, and one H1+ atom. The N–H bond length is 1.02 Å. In the ninth N+2.33- site, N+2.33- is bonded in a distorted water-like geometry to one Co4+, one N+2.33-, and two H1+ atoms. The N–N bond length is 1.41 Å. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the tenth N+2.33- site, N+2.33- is bonded in a distorted water-like geometry to one Co4+, one N+2.33-, and two H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the eleventh N+2.33- site, N+2.33- is bonded in a 3-coordinate geometry to one C4+, one N+2.33-, and one H1+ atom. The N–H bond length is 1.02 Å. In the twelfth N+2.33- site, N+2.33- is bonded in a 3-coordinate geometry to one C4+, one N+2.33-, and one H1+ atom. The N–H bond length is 1.02 Å. There are twenty-two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one C4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ 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: 1688310
• Report Number(s): mp-1223381
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Co-H-Li-N-O
Li2Co2H24C6(N4O5)3
crystal structure