Materials Data on UTlH(SeO4)2 by Materials Project

doi:10.17188/1266373

Title: Materials Data on UTlH(SeO4)2 by Materials Project

Dataset
Other Related Research

Abstract

UTlH(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.83–2.47 Å. Tl1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.83–3.39 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.80 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+, one Tl1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Tl1+, and one Se4+ atom. Inmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-542045

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; UTlH(SeO4)2; H-O-Se-Tl-U

OSTI Identifier:: 1266373

DOI:: https://doi.org/10.17188/1266373

Citation Formats


                    The Materials Project. Materials Data on UTlH(SeO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266373.

Copy to clipboard


                    The Materials Project. Materials Data on UTlH(SeO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266373

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on UTlH(SeO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266373.  https://www.osti.gov/servlets/purl/1266373. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1266373,

  title        = {Materials Data on UTlH(SeO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UTlH(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.83–2.47 Å. Tl1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.83–3.39 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.80 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+, one Tl1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Tl1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Tl1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Tl1+, one H1+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Tl1+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one Se4+ atom.},

  doi          = {10.17188/1266373},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1266373

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on KMn(SeO4)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 YH5(SeO4)2 by Materials Project

Dataset The Materials Project

YH5(SeO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.47 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometrymore »« less
Materials Data on ZnH2(SeO4)2 by Materials Project

Dataset The Materials Project

ZnH2(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.18 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spreadmore »« less
Materials Data on K3H(SeO4)2 by Materials Project

Dataset The Materials Project

K3H(SeO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.98 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.38 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. Se6+ is bonded in a tetrahedral geometrymore »« less
Materials Data on Cs3H(SeO4)2 by Materials Project

Dataset The Materials Project

Cs3H(SeO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.55 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are two shorter (3.14 Å) and four longer (3.23 Å) Cs–O bond lengths. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. Se6+ is bonded in amore »« less

Similar Records