Materials Data on Rb3YCl6 by Materials Project

doi:10.17188/1276588

Title: Materials Data on Rb3YCl6 by Materials Project

Abstract

Rb3YCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.49–3.90 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.31–3.86 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.25–3.71 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.63–2.67 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.64–2.68 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinatemore »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-574571

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; Rb3YCl6; Cl-Rb-Y

OSTI Identifier:: 1276588

DOI:: 10.17188/1276588

Citation Formats


                    The Materials Project. Materials Data on Rb3YCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276588.

Copy to clipboard


                    The Materials Project. Materials Data on Rb3YCl6 by Materials Project.  United States.  doi:10.17188/1276588.

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Rb3YCl6 by Materials Project".  United States.  doi:10.17188/1276588.  https://www.osti.gov/servlets/purl/1276588. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1276588,

  title        = {Materials Data on Rb3YCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb3YCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.49–3.90 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.31–3.86 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.25–3.71 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.63–2.67 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.64–2.68 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded to four Rb1+ and one Y3+ atom to form distorted face-sharing ClRb4Y square pyramids. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Y3+ atom.},

  doi          = {10.17188/1276588},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: 10.17188/1276588

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 Yb5Ge3 by Materials Project

Dataset The Materials Project

Yb5Ge3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Yb–Ge bond lengths are 3.19 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.00–3.38 Å. Ge is bonded in a 9-coordinate geometry to nine Yb atoms.
Materials Data on PrBPt3 by Materials Project

Dataset The Materials Project

PrPt3B crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Pr3+ is bonded to twelve Pt2- atoms to form a mixture of distorted face and corner-sharing PrPt12 cuboctahedra. There are a spread of Pr–Pt bond distances ranging from 2.93–3.33 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 2-coordinate geometry to four equivalent Pr3+ and two equivalent B3+ atoms. Both Pt–B bond lengths are 2.24 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and one B3+ atom. The Pt–B bond lengthmore »« less
Materials Data on NdBPt3 by Materials Project

Dataset The Materials Project

NdPt3B crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Nd3+ is bonded to twelve Pt2- atoms to form a mixture of distorted face and corner-sharing NdPt12 cuboctahedra. There are a spread of Nd–Pt bond distances ranging from 2.92–3.32 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 2-coordinate geometry to four equivalent Nd3+ and two equivalent B3+ atoms. Both Pt–B bond lengths are 2.23 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one B3+ atom. The Pt–B bond lengthmore »« less
Materials Data on NaErO2 by Materials Project

Dataset The Materials Project

NaErO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent ErO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent ErO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Na–O bond lengths are 2.54 Å. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent ErO6 octahedra. The corner-sharing octahedral tiltmore »« less
Materials Data on KY2CuS4 by Materials Project

Dataset The Materials Project

KY2CuS4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.12–3.74 Å. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five equivalent YS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Y–S bond distances ranging from 2.72–2.83 Å. Cu1+ is bonded to four S2- atomsmore »« 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)