Materials Data on BAsO4 by Materials Project

doi:10.17188/1188130

Title: Materials Data on BAsO4 by Materials Project

Abstract

BAsO4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. All B–O bond lengths are 1.48 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. There is two shorter (1.71 Å) and two longer (1.72 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one As5+ atom.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-07-15

Other Number(s):: mp-11654

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; BAsO4; As-B-O

OSTI Identifier:: 1188130

DOI:: 10.17188/1188130

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on BAsO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188130.

Copy to clipboard


                    Persson, Kristin, & Project, Materials. Materials Data on BAsO4 by Materials Project.  United States.  doi:10.17188/1188130.

Copy to clipboard


                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on BAsO4 by Materials Project".  United States.  doi:10.17188/1188130.  https://www.osti.gov/servlets/purl/1188130. Pub date:Wed Jul 15 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1188130,

  title        = {Materials Data on BAsO4 by Materials Project},

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {BAsO4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. All B–O bond lengths are 1.48 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. There is two shorter (1.71 Å) and two longer (1.72 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one As5+ atom.},

  doi          = {10.17188/1188130},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: 10.17188/1188130

Save / Share:

Export Metadata

Save to My Library

The Materials Project

Persson, Kristin

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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

Materials Data on BAsO4 by Materials Project

Dataset Persson, Kristin ; Project, Materials

BAsO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. All B–O bond lengths are 1.48 Å. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. All As–O bond lengths are 1.72 Å. O2- is bonded in a bent 120 degrees geometry to one B3+ and one As5+ atom.
Materials Data on BaSO4 by Materials Project

Dataset Persson, Kristin ; Project, Materials

BaSO4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All Ba–O bond lengths are 3.09 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.49 Å. O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one S6+ atom.
Materials Data on BaSO4 by Materials Project

Dataset Persson, Kristin ; Project, Materials

BaSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.13 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to onemore »« less
Materials Data on BaSO4 by Materials Project

Dataset Persson, Kristin ; Project, Materials

BaSO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.29 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+more »« less
Materials Data on Sr2CoClO3 (SG:129) by Materials Project

Dataset Persson, Kristin

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

Similar Records

Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)