Materials Data on CdH2(SO4)2 by Materials Project

doi:10.17188/1290680

Title: Materials Data on CdH2(SO4)2 by Materials Project

Abstract

CdH2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CdH2(SO4)2 sheets oriented in the (0, 1, 0) direction. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.36 Å. There are two 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 1.00 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of S–O bond distances ranging from 1.47–1.58 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of S–O bond distances ranging from 1.45–1.58more »« less

Publication Date:: 2020-05-03

Other Number(s):: mp-756998

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; CdH2(SO4)2; Cd-H-O-S

OSTI Identifier:: 1290680

DOI:: https://doi.org/10.17188/1290680

Citation Formats


                    The Materials Project. Materials Data on CdH2(SO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290680.

Copy to clipboard


                    The Materials Project. Materials Data on CdH2(SO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290680

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on CdH2(SO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290680.  https://www.osti.gov/servlets/purl/1290680. Pub date:Sun May 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1290680,

  title        = {Materials Data on CdH2(SO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdH2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CdH2(SO4)2 sheets oriented in the (0, 1, 0) direction. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.36 Å. There are two 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 1.00 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of S–O bond distances ranging from 1.47–1.58 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of S–O bond distances ranging from 1.45–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom.},

  doi          = {10.17188/1290680},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1290680

Save / Share:

Export Metadata

Save to My Library

The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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

Materials Data on NaFe2H3(SO4)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 KNd(SO4)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 Zr(SO4)2 by Materials Project

Dataset The Materials Project

Zr(SO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with seven SO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.30 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ZrO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.43–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms tomore »« less
Materials Data on K3Na(SO4)2 by Materials Project

Dataset The Materials Project

K3Na(SO4)2 crystallizes in the trigonal P-3m1 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 ten O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.11 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent NaO6 octahedra. There are six shorter (2.95 Å) and six longer (3.34 Å) K–O bond lengths. Na1+ is bondedmore »« less
Materials Data on NaZn2H3(SO4)2 by Materials Project

Dataset The Materials Project

NaZn2H3(SO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaZn2H3(SO4)2 sheet oriented in the (0, 1, 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 2.40–2.83 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Zn–O bond distances ranging from 2.08–2.21 Å. In the second Zn2+more »« less

Similar Records

Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)