Materials Data on LiSm(CuP)2 by Materials Project

doi:10.17188/1313993

Title: Materials Data on LiSm(CuP)2 by Materials Project

Dataset
Other Related Research

Abstract

LiSm(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 SmP6 octahedra, faces with six equivalent LiCu6P6 cuboctahedra, and faces with two equivalent SmP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–Cu bond lengths are 2.55 Å. All Li–P bond lengths are 2.79 Å. Sm3+ is bonded to six equivalent P3- atoms to form SmP6 octahedra that share corners with twelve equivalent LiCu6P6 cuboctahedra, edges with six equivalent SmP6 octahedra, and faces with two equivalent LiCu6P6 cuboctahedra. All Sm–P bond lengths are 2.92 Å. Cu1+ is bonded in a 7-coordinate geometry to three equivalent Li1+ and four equivalent P3- atoms. There are three shorter (2.37 Å) and one longer (2.61 Å) Cu–P bond lengths. P3- is bonded in a 10-coordinate geometry to three equivalent Li1+, three equivalent Sm3+, and four equivalent Cu1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-973019

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; LiSm(CuP)2; Cu-Li-P-Sm

OSTI Identifier:: 1313993

DOI:: https://doi.org/10.17188/1313993

Citation Formats


                    The Materials Project. Materials Data on LiSm(CuP)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313993.

Copy to clipboard


                    The Materials Project. Materials Data on LiSm(CuP)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1313993

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on LiSm(CuP)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1313993.  https://www.osti.gov/servlets/purl/1313993. Pub date:Thu Jul 16 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1313993,

  title        = {Materials Data on LiSm(CuP)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiSm(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 SmP6 octahedra, faces with six equivalent LiCu6P6 cuboctahedra, and faces with two equivalent SmP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–Cu bond lengths are 2.55 Å. All Li–P bond lengths are 2.79 Å. Sm3+ is bonded to six equivalent P3- atoms to form SmP6 octahedra that share corners with twelve equivalent LiCu6P6 cuboctahedra, edges with six equivalent SmP6 octahedra, and faces with two equivalent LiCu6P6 cuboctahedra. All Sm–P bond lengths are 2.92 Å. Cu1+ is bonded in a 7-coordinate geometry to three equivalent Li1+ and four equivalent P3- atoms. There are three shorter (2.37 Å) and one longer (2.61 Å) Cu–P bond lengths. P3- is bonded in a 10-coordinate geometry to three equivalent Li1+, three equivalent Sm3+, and four equivalent Cu1+ atoms.},

  doi          = {10.17188/1313993},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1313993

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on LiSm(MoO4)2 by Materials Project

Dataset The Materials Project

LiSm(MoO4)2 is Brookite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.69 Å. Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.49 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded inmore »« less
Materials Data on LiSm(WO4)2 by Materials Project

Dataset The Materials Project

LiSm(WO4)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 (2.45 Å) and four longer (2.49 Å) Li–O bond lengths. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.45 Å) Sm–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. In the second W6+more »« less
Materials Data on LiSm(SO4)2 by Materials Project

Dataset The Materials Project

LiSm(SO4)2 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.89 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.50 Å) Sm–O bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometrymore »« less
Materials Data on LiSm(WO4)2 by Materials Project

Dataset The Materials Project

LiSm(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 1.95–2.37 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.63 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 1.83–2.16 Å. In the second W6+ site, W6+ ismore »« less
Materials Data on LiSm(C2O5)2 by Materials Project

Dataset The Materials Project

LiSm(C2O5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.48 Å. Sm3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.52 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 themore »« less

Similar Records