Materials Data on Li2H12C8N2O13 by Materials Project

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

DOI:https://doi.org/10.17188/1701503· OSTI ID:1701503

Li2C6NH12O13C2N crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two n-methyl methanimine molecules and two Li2C6NH12O13 ribbons oriented in the (1, 0, 0) direction. In each Li2C6NH12O13 ribbon, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.57 Å. In the second Li1+ site, Li1+ is bonded in a distorted square pyramidal geometry to one N3- and four O2- atoms. The Li–N bond length is 2.14 Å. There are two shorter (2.07 Å) and two longer (2.13 Å) Li–O bond lengths. There are three inequivalent C+2.25+ sites. In the first C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.33 Å. In the second C+2.25+ site, C+2.25+ 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 C+2.25+ site, C+2.25+ 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. N3- is bonded in a trigonal planar geometry to one Li1+ and two equivalent C+2.25+ atoms. There are six inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.22 Å) H–O bond length. 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.25+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one C+2.25+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.25+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C+2.25+ 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: 1701503
• Report Number(s): mp-1211107
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-Li-N-O
Li2H12C8N2O13
crystal structure