Materials Data on Cd5(AsO5)4 by Materials Project

doi:10.17188/1740948

Title: Materials Data on Cd5(AsO5)4 by Materials Project

Dataset
Other Related Research

Abstract

Cd5(AsO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.32 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.36 Å. In the third Cd site, Cd is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.42 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°.more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1202822

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; Cd5(AsO5)4; As-Cd-O

OSTI Identifier:: 1740948

DOI:: https://doi.org/10.17188/1740948

Citation Formats


                    The Materials Project. Materials Data on Cd5(AsO5)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740948.

Copy to clipboard


                    The Materials Project. Materials Data on Cd5(AsO5)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740948

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Cd5(AsO5)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740948.  https://www.osti.gov/servlets/purl/1740948. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1740948,

  title        = {Materials Data on Cd5(AsO5)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cd5(AsO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.32 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.36 Å. In the third Cd site, Cd is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.42 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one As atom. In the third O site, O is bonded in a single-bond geometry to one Cd atom. In the fourth O site, O is bonded in a single-bond geometry to one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Cd atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Cd and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Cd and one As atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom.},

  doi          = {10.17188/1740948},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1740948

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Cd5(PO5)4 by Materials Project

Dataset The Materials Project

Cd5(PO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.38 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one CdO6 octahedra. The corner-sharingmore »« less
Materials Data on Li2Ti4Co(AsO5)4 by Materials Project

Dataset The Materials Project

Li2Ti4Co(AsO5)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four AsO4 tetrahedra, edges with two LiO6 octahedra, and faces with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 2.01–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner withmore »« less
Materials Data on K2Mo3(AsO5)4 (SG:15) 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 K2Mo3(AsO5)4 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 Ca4MgCo(AsO5)4 by Materials Project

Dataset The Materials Project

Ca4MgCo(AsO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.77 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.98 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Mg–O bondmore »« less

Similar Records