Materials Data on PrTl(PSe3)2 by Materials Project

doi:10.17188/1732608

Title: Materials Data on PrTl(PSe3)2 by Materials Project

Dataset
Other Related Research

Abstract

PrTl(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.10–3.46 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.33–3.78 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.21 Å) and two longer (2.23 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.22 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Pr3+, one Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one Pr3+, two equivalent Tl1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Tl1+, and one P4+ atom. In the fourthmore »« less

Publication Date:: Fri May 01 04:00:00 UTC 2020

Other Number(s):: mp-1195020

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; P-Pr-Se-Tl; PrTl(PSe3)2; crystal structure

OSTI Identifier:: 1732608

DOI:: https://doi.org/10.17188/1732608

Citation Formats


                    Materials Data on PrTl(PSe3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732608.

Copy to clipboard


                    Materials Data on PrTl(PSe3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732608

Copy to clipboard


                    2020.  
"Materials Data on PrTl(PSe3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732608.  https://www.osti.gov/servlets/purl/1732608. Pub date:Fri May 01 04:00:00 UTC 2020

Copy to clipboard


                    
@article{osti_1732608,

  title        = {Materials Data on PrTl(PSe3)2 by Materials Project},

  
  abstractNote = {PrTl(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.10–3.46 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.33–3.78 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.21 Å) and two longer (2.23 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.22 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Pr3+, one Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one Pr3+, two equivalent Tl1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Tl1+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Pr3+, one Tl1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Pr3+, two equivalent Tl1+, and one P4+ atom.},

  doi          = {10.17188/1732608},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 04:00:00 UTC 2020},

  month        = {Fri May 01 04:00:00 UTC 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1732608

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on PrTl(MoO4)2 by Materials Project

Dataset

TlPr(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.64 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.85–3.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120more »« less
Materials Data on PrTl(SO5)2 by Materials Project

Dataset

PrTl(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.99 Å. Tl is bonded in a distorted bent 120 degrees geometry to two O atoms. There are one shorter (2.69 Å) and one longer (2.70 Å) Tl–O bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the secondmore »« less
Materials Data on PrTl(MoO4)2 by Materials Project

Dataset

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 PrTl(WO4)2 by Materials Project

Dataset

PrTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.85 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of W–O bond distances ranging from 1.83–2.19 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.21 Å. There are four inequivalent O2-more »« less
Materials Data on PrTl(WO4)2 by Materials Project

Dataset

PrTl(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded to four O2- atoms to form distorted PrO4 tetrahedra that share corners with two equivalent WO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 21–47°. There are a spread of Pr–O bond distances ranging from 2.32–2.37 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent PrO4 tetrahedra and an edgeedge with one PrO4 tetrahedra. There are amore »« less

Similar Records