Materials Data on K2U(BrO)4 by Materials Project

doi:10.17188/1685086

Title: Materials Data on K2U(BrO)4 by Materials Project

Dataset
Other Related Research

Abstract

K2UO4(Br)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four hydrobromic acid molecules and one K2UO4 sheet oriented in the (0, 1, 0) direction. In the K2UO4 sheet, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.41 Å. U4+ is bonded in a linear geometry to two equivalent O2- atoms. Both U–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one U4+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 18 00:00:00 EDT 2018

Other Number(s):: mp-1102885

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; K2U(BrO)4; Br-K-O-U

OSTI Identifier:: 1685086

DOI:: https://doi.org/10.17188/1685086

Citation Formats


                    The Materials Project. Materials Data on K2U(BrO)4 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1685086.

Copy to clipboard


                    The Materials Project. Materials Data on K2U(BrO)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685086

Copy to clipboard


                    The Materials Project. 2018.  
"Materials Data on K2U(BrO)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685086.  https://www.osti.gov/servlets/purl/1685086. Pub date:Wed Jul 18 00:00:00 EDT 2018

Copy to clipboard


                    
@article{osti_1685086,

  title        = {Materials Data on K2U(BrO)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2UO4(Br)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four hydrobromic acid molecules and one K2UO4 sheet oriented in the (0, 1, 0) direction. In the K2UO4 sheet, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.41 Å. U4+ is bonded in a linear geometry to two equivalent O2- atoms. Both U–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one U4+ atom.},

  doi          = {10.17188/1685086},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 18 00:00:00 EDT 2018},

  month        = {Wed Jul 18 00:00:00 EDT 2018}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1685086

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on SiPb4(BrO)4 by Materials Project

Dataset The Materials Project

Pb4Si(OBr)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and three Br1- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.03–3.33 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Br1- atoms. There are one shorter (2.34 Å) and one longer (2.38 Å) Pb–O bond lengths. There are amore »« less
Materials Data on LaGd3(BrO)4 by Materials Project

Dataset The Materials Project

Gd3La(OBr)4 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Gd3La(OBr)4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are two shorter (2.27 Å) and two longer (2.29 Å) Gd–O bond lengths. All Gd–Br bond lengths are 3.22 Å. In the second Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are one shorter (2.28 Å) and three longermore »« less
Materials Data on Rb2U(BrO)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 La3Gd(BrO)4 by Materials Project

Dataset The Materials Project

GdLa(OBr)2(LaOBr)2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one GdLa(OBr)2 sheet oriented in the (0, 0, 1) direction and one LaOBr sheet oriented in the (0, 0, 1) direction. In the GdLa(OBr)2 sheet, Gd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Gd–O bond lengths are 2.33 Å. All Gd–Br bond lengths are 3.31 Å. La3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.29 Å.more »« less
Materials Data on Fe3Sb2(BrO)4 by Materials Project

Dataset The Materials Project

Fe3Sb2(OBr)4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Fe3Sb2(OBr)4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted linear geometry to two equivalent O2- and four Br1- atoms. Both Fe–O bond lengths are 1.97 Å. There are two shorter (2.73 Å) and two longer (2.87 Å) Fe–Br bond lengths. In the second Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Br1- atoms. Both Fe–O bond lengths are 2.00more »« less

Similar Records