Materials Data on Ba3(PSe4)2 by Materials Project

doi:10.17188/1276245

Title: Materials Data on Ba3(PSe4)2 by Materials Project

Dataset
Other Related Research

Abstract

Ba3(PSe4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.40–3.82 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.71 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.24 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.23 Å) and one longer (2.24 Å) P–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom. In the second Se2- site, Se2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-571415

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; Ba3(PSe4)2; Ba-P-Se

OSTI Identifier:: 1276245

DOI:: https://doi.org/10.17188/1276245

Citation Formats


                    The Materials Project. Materials Data on Ba3(PSe4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276245.

Copy to clipboard


                    The Materials Project. Materials Data on Ba3(PSe4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276245

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ba3(PSe4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276245.  https://www.osti.gov/servlets/purl/1276245. Pub date:Wed Jul 15 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1276245,

  title        = {Materials Data on Ba3(PSe4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3(PSe4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.40–3.82 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.71 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.24 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.23 Å) and one longer (2.24 Å) P–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ba2+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom.},

  doi          = {10.17188/1276245},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1276245

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on K3La(PSe4)2 by Materials Project

Dataset The Materials Project

K3La(PSe4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–4.04 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.46–4.11 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging frommore »« less
Materials Data on Rb3Ce(PSe4)2 by Materials Project

Dataset The Materials Project

Rb3Ce(PSe4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.47–4.05 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–3.97 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging frommore »« less
Materials Data on K2In(PSe4)2 by Materials Project

Dataset The Materials Project

K2In(PSe4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.88- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.81 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.88- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.92 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to eight Se+1.88- atoms. There are a spread of K–Se bond distances ranging frommore »« less
Materials Data on K4Eu(PSe4)2 by Materials Project

Dataset The Materials Project

K4Eu(PSe4)2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.27–3.67 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.46–4.05 Å. Eu2+ is bonded to eight Se2- atoms to form distorted EuSe8 hexagonal bipyramids that share edges with two equivalent EuSe8 hexagonal bipyramids and edges with fourmore »« less
Materials Data on Ba3(PO4)2 by Materials Project

Dataset The Materials Project

Ba3(PO4)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra and edges with six equivalent PO4 tetrahedra. There are six shorter (2.78 Å) and six longer (3.28 Å) Ba–O bond lengths. P5+ is bonded to four O2- atoms tomore »« less

Similar Records