Materials Data on Sr(BiO2)2 by Materials Project

doi:10.17188/1203125

Title: Materials Data on Sr(BiO2)2 by Materials Project

Dataset
Other Related Research

Abstract

SrBi2O4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two SrBi2O4 sheets oriented in the (1, 0, 0) direction. Sr2+ is bonded to seven O2- atoms to form distorted edge-sharing SrO7 hexagonal pyramids. There are a spread of Sr–O bond distances ranging from 2.52–2.87 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.30 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Bi3+ atoms to form distorted OSrBi3 trigonal pyramids that share corners with three OSr3Bi tetrahedra, corners with two equivalent OSrBi3 trigonal pyramids, and edges with three OSr3Bi tetrahedra. In the second O2- site, O2- is bonded to three equivalent Sr2+ and one Bi3+ atom to form distorted OSr3Bi tetrahedra that share corners with nine OSr3Bi tetrahedra, corners with two equivalent OSrBi3 trigonal pyramids, edgesmore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-29048

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; Sr(BiO2)2; Bi-O-Sr

OSTI Identifier:: 1203125

DOI:: https://doi.org/10.17188/1203125

Citation Formats


                    The Materials Project. Materials Data on Sr(BiO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203125.

Copy to clipboard


                    The Materials Project. Materials Data on Sr(BiO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203125

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Sr(BiO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203125.  https://www.osti.gov/servlets/purl/1203125. Pub date:Fri Jul 17 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1203125,

  title        = {Materials Data on Sr(BiO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrBi2O4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two SrBi2O4 sheets oriented in the (1, 0, 0) direction. Sr2+ is bonded to seven O2- atoms to form distorted edge-sharing SrO7 hexagonal pyramids. There are a spread of Sr–O bond distances ranging from 2.52–2.87 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.30 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Bi3+ atoms to form distorted OSrBi3 trigonal pyramids that share corners with three OSr3Bi tetrahedra, corners with two equivalent OSrBi3 trigonal pyramids, and edges with three OSr3Bi tetrahedra. In the second O2- site, O2- is bonded to three equivalent Sr2+ and one Bi3+ atom to form distorted OSr3Bi tetrahedra that share corners with nine OSr3Bi tetrahedra, corners with two equivalent OSrBi3 trigonal pyramids, edges with three OSr3Bi tetrahedra, and an edgeedge with one OSrBi3 trigonal pyramid. In the third O2- site, O2- is bonded to three equivalent Sr2+ and one Bi3+ atom to form distorted OSr3Bi tetrahedra that share corners with nine OSr3Bi tetrahedra, a cornercorner with one OSrBi3 trigonal pyramid, edges with three OSr3Bi tetrahedra, and edges with two equivalent OSrBi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms.},

  doi          = {10.17188/1203125},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1203125

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Zn(BiO2)2 (SG: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 La(BiO2)2 by Materials Project

Dataset The Materials Project

La(BiO2)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three La(BiO2)2 sheets oriented in the (0, 0, 1) direction. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.51 Å) and two longer (2.67 Å) La–O bond lengths. Bi+2.50+ is bonded to four O2- atoms to form corner-sharing BiO4 trigonal pyramids. There are one shorter (2.15 Å) and three longer (2.36 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and one Bi+2.50+ atommore »« less
Materials Data on Cd(BiO2)2 by Materials Project

Dataset The Materials Project

Bi2CdO4 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with two equivalent CdO6 pentagonal pyramids, an edgeedge with one CdO6 pentagonal pyramid, and edges with four equivalent BiO5 square pyramids. There are two shorter (2.30 Å) and four longer (2.42 Å) Cd–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.14 Å) and two longer (2.37 Å) Bi–Omore »« less
Materials Data on Cu(BiO2)2 by Materials Project

Dataset The Materials Project

CuBi2O4 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Bi3+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.69 Å. O2- is bonded in a 4-coordinate geometry to one Cu2+ and three equivalent Bi3+ atoms.
Materials Data on Li(BiO2)2 by Materials Project

Dataset The Materials Project

Li(BiO2)2 is Ilmenite-like structured and crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.01 Å. Bi+3.50+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.23–2.49 Å. O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Bi+3.50+ atoms.

Similar Records