Materials Data on Li4H3ClO3 by Materials Project

Dataset · Fri Jul 17 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1280278· OSTI ID:1280278

Li4H3O3Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is two shorter (1.97 Å) and one longer (1.99 Å) Li–O bond length. The Li–Cl bond length is 2.56 Å. In the second Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to three O2- and one Cl1- atom. There is two shorter (1.97 Å) and one longer (2.01 Å) Li–O bond length. The Li–Cl bond length is 2.43 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. The Li–Cl bond length is 2.52 Å. There are two 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom. Cl1- is bonded in a distorted tetrahedral geometry to four Li1+ 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: 1280278
• Report Number(s): mp-643259
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-H-Li-O
Li4H3ClO3
crystal structure