Materials Data on BaSr11Al4(O4F)4 by Materials Project

doi:10.17188/1745982

Title: Materials Data on BaSr11Al4(O4F)4 by Materials Project

Dataset
Other Related Research

Abstract

BaSr11Al4(O4F)4 crystallizes in the tetragonal P422 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to eight equivalent O2- and two equivalent F1- atoms. All Ba–O bond lengths are 2.93 Å. Both Ba–F bond lengths are 2.87 Å. There are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.74 Å. There are one shorter (2.55 Å) and one longer (2.56 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight equivalent O2- and two equivalent F1- atoms. All Sr–O bond lengths are 2.89 Å. Both Sr–F bond lengths are 2.82 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight equivalent O2- and two equivalent F1- atoms. All Sr–O bond lengths are 2.87 Å. Both Sr–F bond lengths are 2.83 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All Sr–O bond lengths are 2.89 Å. Both Sr–F bond lengths are 2.77more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1227818

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; BaSr11Al4(O4F)4; Al-Ba-F-O-Sr

OSTI Identifier:: 1745982

DOI:: https://doi.org/10.17188/1745982

Citation Formats


                    The Materials Project. Materials Data on BaSr11Al4(O4F)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1745982.

Copy to clipboard


                    The Materials Project. Materials Data on BaSr11Al4(O4F)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1745982

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on BaSr11Al4(O4F)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1745982.  https://www.osti.gov/servlets/purl/1745982. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1745982,

  title        = {Materials Data on BaSr11Al4(O4F)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaSr11Al4(O4F)4 crystallizes in the tetragonal P422 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to eight equivalent O2- and two equivalent F1- atoms. All Ba–O bond lengths are 2.93 Å. Both Ba–F bond lengths are 2.87 Å. There are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.74 Å. There are one shorter (2.55 Å) and one longer (2.56 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight equivalent O2- and two equivalent F1- atoms. All Sr–O bond lengths are 2.89 Å. Both Sr–F bond lengths are 2.82 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight equivalent O2- and two equivalent F1- atoms. All Sr–O bond lengths are 2.87 Å. Both Sr–F bond lengths are 2.83 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All Sr–O bond lengths are 2.89 Å. Both Sr–F bond lengths are 2.77 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.80 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, four Sr2+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Al3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to one Ba2+ and five Sr2+ atoms to form corner-sharing FBaSr5 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. In the second F1- site, F1- is bonded to six Sr2+ atoms to form corner-sharing FSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°.},

  doi          = {10.17188/1745982},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1745982

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Fe5(O4F)2 (SG: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 Na4Li4MnFe3P4(O4F)4 by Materials Project

Dataset The Materials Project

Na4Li4MnFe3P4(O4F)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.82 Å. There are one shorter (2.39 Å) and one longer (2.87 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.81 Å. There are one shorter (2.37 Å)more »« less
Materials Data on Na10FeP4H3(O4F)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 Ba3Sr9Al4(O4F)4 by Materials Project

Dataset The Materials Project

Ba3Sr9Al4(O4F)4 crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All Ba–O bond lengths are 2.94 Å. Both Ba–F bond lengths are 2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All Ba–O bond lengths are 2.95 Å. Both Ba–F bond lengths are 2.82 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6more »« less
Materials Data on Na5Mn3S4(O4F)4 by Materials Project

Dataset The Materials Project

Na5Mn3S4(O4F)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form distorted NaO4F2 octahedra that share corners with two equivalent MnO5F octahedra, corners with four SO4 tetrahedra, and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.47 Å) and two longer (2.49 Å) Na–O bond lengths. Both Na–F bond lengths are 2.30 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry tomore »« less

Similar Records