Materials Data on CsAl by Materials Project

doi:10.17188/1751304

Title: Materials Data on CsAl by Materials Project

Dataset
Other Related Research

Abstract

AlCs is Zintl Phase structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of two AlCs frameworks. Cs is bonded to four equivalent Al atoms to form distorted corner-sharing CsAl4 tetrahedra. All Cs–Al bond lengths are 3.62 Å. Al is bonded to four equivalent Cs atoms to form distorted corner-sharing AlCs4 tetrahedra.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1063660

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; CsAl; Al-Cs

OSTI Identifier:: 1751304

DOI:: https://doi.org/10.17188/1751304

Citation Formats


                    The Materials Project. Materials Data on CsAl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751304.

Copy to clipboard


                    The Materials Project. Materials Data on CsAl by Materials Project.  United States.  doi:https://doi.org/10.17188/1751304

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on CsAl by Materials Project".  United States.  doi:https://doi.org/10.17188/1751304.  https://www.osti.gov/servlets/purl/1751304. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1751304,

  title        = {Materials Data on CsAl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AlCs is Zintl Phase structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of two AlCs frameworks. Cs is bonded to four equivalent Al atoms to form distorted corner-sharing CsAl4 tetrahedra. All Cs–Al bond lengths are 3.62 Å. Al is bonded to four equivalent Cs atoms to form distorted corner-sharing AlCs4 tetrahedra.},

  doi          = {10.17188/1751304},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1751304

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on CsAl(H2N)4 by Materials Project

Dataset The Materials Project

CsAl(NH2)4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to four equivalent N3- and eight H1+ atoms. All Cs–N bond lengths are 3.35 Å. There are four shorter (3.21 Å) and four longer (3.33 Å) Cs–H bond lengths. Al3+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Al–N bond lengths are 1.87 Å. N3- is bonded in a 3-coordinate geometry to one Cs1+, one Al3+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are two inequivalent H1+ sites. In the first H1+more »« less
Materials Data on CsAl(SiO3)2 by Materials Project

Dataset The Materials Project

CsAlSi2O6 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.45–3.68 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å)more »« less
Materials Data on CsAl(MoO4)2 (SG:164) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on CsAl(MoO4)2 by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on CsAl by Materials Project

Dataset The Materials Project

AlCs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are a spread of Cs–Al bond distances ranging from 3.92–4.09 Å. Al is bonded in a 8-coordinate geometry to six equivalent Cs and two equivalent Al atoms. Both Al–Al bond lengths are 2.57 Å.

Similar Records