Materials Data on LiH(CO2)2 by Materials Project

doi:10.17188/1758041

Title: Materials Data on LiH(CO2)2 by Materials Project

Dataset
Other Related Research

Abstract

LiHC2O4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one carbon dioxide molecule and one HCO2Li sheet oriented in the (0, 1, 0) direction. In the HCO2Li sheet, Li1+ is bonded in a 4-coordinate geometry to two equivalent H1+ and two O2- atoms. Both Li–H bond lengths are 1.76 Å. There are one shorter (2.55 Å) and one longer (2.81 Å) Li–O bond lengths. C3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. H1+ is bonded in a linear geometry to two equivalent Li1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one C3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1210976

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; LiH(CO2)2; C-H-Li-O

OSTI Identifier:: 1758041

DOI:: https://doi.org/10.17188/1758041

Citation Formats


                    The Materials Project. Materials Data on LiH(CO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758041.

Copy to clipboard


                    The Materials Project. Materials Data on LiH(CO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1758041

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on LiH(CO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1758041.  https://www.osti.gov/servlets/purl/1758041. Pub date:Thu Sep 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1758041,

  title        = {Materials Data on LiH(CO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiHC2O4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one carbon dioxide molecule and one HCO2Li sheet oriented in the (0, 1, 0) direction. In the HCO2Li sheet, Li1+ is bonded in a 4-coordinate geometry to two equivalent H1+ and two O2- atoms. Both Li–H bond lengths are 1.76 Å. There are one shorter (2.55 Å) and one longer (2.81 Å) Li–O bond lengths. C3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. H1+ is bonded in a linear geometry to two equivalent Li1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one C3+ atom.},

  doi          = {10.17188/1758041},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1758041

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on LiHS by Materials Project

Dataset The Materials Project

LiSH crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.49–2.53 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. There are two inequivalent S2- sites. Inmore »« less
Materials Data on LiH by Materials Project

Dataset The Materials Project

LiH is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent H1- atoms to form a mixture of edge and corner-sharing LiH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–H bond lengths are 2.00 Å. H1- is bonded to six equivalent Li1+ atoms to form a mixture of edge and corner-sharing HLi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
Materials Data on LiHS by Materials Project

Dataset The Materials Project

LiSH crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.51 Å. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.51 Å. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. S2- is bonded tomore »« less
Materials Data on LiHS by Materials Project

Dataset The Materials Project

LiSH crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Li–S bond lengths. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. S2- is bonded to four equivalent Li1+ and one H1+ atom to form a mixture of distorted edge and corner-sharing SLi4H square pyramids.
Materials Data on LiHS by Materials Project

Dataset The Materials Project

LiSH crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.49–2.51 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. There are two inequivalent S2- sites. Inmore »« less

Similar Records