Materials Data on LiCe(C2O5)2 by Materials Project

doi:10.17188/1685147

Title: Materials Data on LiCe(C2O5)2 by Materials Project

Dataset
Other Related Research

Abstract

(LiCeC3O7)2(CO2)2O2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of four carbon dioxide molecules; two hydrogen peroxide molecules; and one LiCeC3O7 sheet oriented in the (0, 0, 1) direction. In the LiCeC3O7 sheet, Li1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. Ce3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 1.86–2.72 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2-more »« less

Publication Date:: 2019-01-11

Other Number(s):: mp-1181309

DOE Contract Number:: AC02-05CH11231

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Ce-Li-O; LiCe(C2O5)2; crystal structure

OSTI Identifier:: 1685147

DOI:: https://doi.org/10.17188/1685147

Citation Formats


                    Materials Data on LiCe(C2O5)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1685147.

Copy to clipboard


                    Materials Data on LiCe(C2O5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685147

Copy to clipboard


                    2019.  
"Materials Data on LiCe(C2O5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685147.  https://www.osti.gov/servlets/purl/1685147. Pub date:Fri Jan 11 04:00:00 UTC 2019

Copy to clipboard


                    
@article{osti_1685147,

  title        = {Materials Data on LiCe(C2O5)2 by Materials Project},

  
  abstractNote = {(LiCeC3O7)2(CO2)2O2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of four carbon dioxide molecules; two hydrogen peroxide molecules; and one LiCeC3O7 sheet oriented in the (0, 0, 1) direction. In the LiCeC3O7 sheet, Li1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. Ce3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 1.86–2.72 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ce3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Li1+ and one Ce3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce3+ and one C4+ atom.},

  doi          = {10.17188/1685147},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1685147

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on LiCe(C2O5)2 by Materials Project

Dataset

LiCe(C2O5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. Ce3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.08–2.87 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+more »« less
Materials Data on LiCe(CuP)2 by Materials Project

Dataset

LiCe(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cu1+ and six equivalent P3- atoms to form LiCu6P6 cuboctahedra that share corners with twelve equivalent CeP6 octahedra, faces with six equivalent LiCu6P6 cuboctahedra, and faces with two equivalent CeP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–Cu bond lengths are 2.56 Å. All Li–P bond lengths are 2.79 Å. Ce3+ is bonded to six equivalent P3- atoms to form CeP6 octahedra that share corners with twelve equivalent LiCu6P6 cuboctahedra, edges with six equivalent CeP6 octahedra, and faces with twomore »« less
Materials Data on LiCe(MoO4)2 by Materials Project

Dataset

LiCe(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.53 Å) Li–O bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.47 Å) Ce–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+more »« less
Materials Data on LiCe(WO4)2 by Materials Project

Dataset

LiCe(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.41 Å. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.64 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.84–2.16 Å. In the second W6+ site, W6+ ismore »« less
Materials Data on CsH7(C2O5)2 by Materials Project

Dataset

CsH7(C2O5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CsH7(C2O5)2 sheet oriented in the (0, 0, 1) direction. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.48 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometrymore »« less

Similar Records