Materials Data on Zr(SO6)2 by Materials Project

doi:10.17188/1685107

Title: Materials Data on Zr(SO6)2 by Materials Project

Dataset
Other Related Research

Abstract

Zr(SO6)2 crystallizes in the orthorhombic Fddd space group. The structure is two-dimensional and consists of four Zr(SO6)2 sheets oriented in the (0, 0, 1) direction. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.17 Å) and four longer (2.21 Å) Zr–O bond lengths. S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the second O site, O is bonded in a single-bond geometry to one Zr atom. In the third O site, O is bonded in a single-bond geometry to one S atom.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1194417

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; Zr(SO6)2; O-S-Zr

OSTI Identifier:: 1685107

DOI:: https://doi.org/10.17188/1685107

Citation Formats


                    The Materials Project. Materials Data on Zr(SO6)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1685107.

Copy to clipboard


                    The Materials Project. Materials Data on Zr(SO6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685107

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on Zr(SO6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685107.  https://www.osti.gov/servlets/purl/1685107. Pub date:Sat Jan 12 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1685107,

  title        = {Materials Data on Zr(SO6)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr(SO6)2 crystallizes in the orthorhombic Fddd space group. The structure is two-dimensional and consists of four Zr(SO6)2 sheets oriented in the (0, 0, 1) direction. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.17 Å) and four longer (2.21 Å) Zr–O bond lengths. S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the second O site, O is bonded in a single-bond geometry to one Zr atom. In the third O site, O is bonded in a single-bond geometry to one S atom.},

  doi          = {10.17188/1685107},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1685107

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Li2MnH8(SO6)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 K2MgH8(SO6)2 by Materials Project

Dataset The Materials Project

K2MgH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to one H1+ and nine O2- atoms. The K–H bond length is 2.95 Å. There are a spread of K–O bond distances ranging from 2.81–3.29 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.83 Å. There are a spread of K–O bond distances ranging from 2.71–3.08 Å. There are two inequivalent Mg2+ sites.more »« less
Materials Data on PuH8(SO6)2 by Materials Project

Dataset The Materials Project

PuH8(SO6)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two PuH8(SO6)2 sheets oriented in the (0, 0, 1) direction. Pu4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pu–O bond distances ranging from 2.32–2.41 Å. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å.more »« less
Materials Data on Na2ZnH8(SO6)2 by Materials Project

Dataset The Materials Project

Na2ZnH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Na–O bond distances ranging from 2.38–2.61 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–67°. Theremore »« less
Materials Data on ZnH12(SO6)2 by Materials Project

Dataset The Materials Project

Zn(H2O)6(SO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two sulfur trioxide molecules and one zinc hexahydrate molecule.

Similar Records