Materials Data on Rb3Ga2(Se2O7)2 by Materials Project

doi:10.17188/1666763

Title: Materials Data on Rb3Ga2(Se2O7)2 by Materials Project

Dataset
Other Related Research

Abstract

Rb3Ga2(Se2O7)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.48 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are two shorter (2.74 Å) and four longer (3.43 Å) Rb–O bond lengths. Ga+2.50+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ga–O bond distances ranging from 1.93–2.07 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.67 Å) and two longer (1.75 Å) Se–O bond length. In the second Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.74 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ga+2.50+, andmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1197961

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; Rb3Ga2(Se2O7)2; Ga-O-Rb-Se

OSTI Identifier:: 1666763

DOI:: https://doi.org/10.17188/1666763

Citation Formats


                    The Materials Project. Materials Data on Rb3Ga2(Se2O7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1666763.

Copy to clipboard


                    The Materials Project. Materials Data on Rb3Ga2(Se2O7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1666763

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Rb3Ga2(Se2O7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1666763.  https://www.osti.gov/servlets/purl/1666763. Pub date:Wed Jul 15 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1666763,

  title        = {Materials Data on Rb3Ga2(Se2O7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb3Ga2(Se2O7)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.48 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are two shorter (2.74 Å) and four longer (3.43 Å) Rb–O bond lengths. Ga+2.50+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ga–O bond distances ranging from 1.93–2.07 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.67 Å) and two longer (1.75 Å) Se–O bond length. In the second Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.74 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ga+2.50+, and one Se5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent Ga+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Ga+2.50+, and one Se5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and one Se5+ atom.},

  doi          = {10.17188/1666763},

  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/10.17188/1666763

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Na4GeH28(Se2O7)2 by Materials Project

Dataset The Materials Project

(Na2(H2O)7)2GeSe4 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two GeSe4 clusters and one Na2(H2O)7 sheet oriented in the (0, 0, 1) direction. In each GeSe4 cluster, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are two shorter (2.38 Å) and two longer (2.40 Å) Ge–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one Ge4+ atom. In the second Se2- site, Se2- is bonded in a single-bond geometry to one Ge4+ atom. In the Na2(H2O)7more »« less
Materials Data on BaV2H2(Se2O7)2 by Materials Project

Dataset The Materials Project

BaV2H2(Se2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.01 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.37 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. There are two inequivalent Se+3.50+ sites. In the first Se+3.50+ site, Se+3.50+ is bonded inmore »« less
Materials Data on Rb4Ca(Se2O7)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 Li2Cu3(Se2O7)2 by Materials Project

Dataset The Materials Project

Li2Cu3(Se2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and corners with two equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.07 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent SeO4 tetrahedra and corners with three equivalent LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging frommore »« less
Materials Data on Na2Zn3H4(Se2O7)2 by Materials Project

Dataset The Materials Project

Na2Zn3H4(Se2O7)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Na2Zn3H4(Se2O7)2 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.85 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.36 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms.more »« less

Similar Records