Materials Data on Rb2PrO3 by Materials Project

doi:10.17188/1299685

Title: Materials Data on Rb2PrO3 by Materials Project

Abstract

Rb2PrO3 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four RbO6 octahedra, edges with five equivalent PrO6 octahedra, and edges with seven RbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Rb–O bond distances ranging from 2.82–3.09 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with four equivalent PrO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with eight RbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of Rb–O bond distances ranging from 2.77–3.17 Å. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six RbO6 octahedra, edges with three equivalent PrO6 octahedra, and edges with nine RbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Pr–O bond distances ranging from 2.39–2.45 Å.more »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-770322

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; Rb2PrO3; O-Pr-Rb

OSTI Identifier:: 1299685

DOI:: 10.17188/1299685

Citation Formats


                    The Materials Project. Materials Data on Rb2PrO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1299685.

Copy to clipboard


                    The Materials Project. Materials Data on Rb2PrO3 by Materials Project.  United States.  doi:10.17188/1299685.

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Rb2PrO3 by Materials Project".  United States.  doi:10.17188/1299685.  https://www.osti.gov/servlets/purl/1299685. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1299685,

  title        = {Materials Data on Rb2PrO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb2PrO3 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four RbO6 octahedra, edges with five equivalent PrO6 octahedra, and edges with seven RbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Rb–O bond distances ranging from 2.82–3.09 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with four equivalent PrO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with eight RbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of Rb–O bond distances ranging from 2.77–3.17 Å. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six RbO6 octahedra, edges with three equivalent PrO6 octahedra, and edges with nine RbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Pr–O bond distances ranging from 2.39–2.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Pr4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Pr4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Pr4+ atoms.},

  doi          = {10.17188/1299685},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: 10.17188/1299685

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 Rb2PrO3 by Materials Project

Dataset The Materials Project

Rb2PrO3 is Krennerite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.30 Å. Pr4+ is bonded to five O2- atoms to form distorted edge-sharing PrO5 trigonal bipyramids. There are a spread of Pr–O bond distances ranging from 2.23–2.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Pr4+ atoms. In the second O2- site, O2- is bondedmore »« less
Materials Data on Rb2PrO3 by Materials Project

Dataset The Materials Project

Rb2PrO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.31 Å. Pr4+ is bonded to five O2- atoms to form distorted edge-sharing PrO5 trigonal bipyramids. There are a spread of Pr–O bond distances ranging from 2.21–2.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Pr4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometrymore »« less
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

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)