Materials Data on BaLa2Cl8 by Materials Project

doi:10.17188/1300968

Title: Materials Data on BaLa2Cl8 by Materials Project

Abstract

BaLa2Cl8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve Cl1- atoms to form distorted face-sharing BaCl12 cuboctahedra. There are a spread of Ba–Cl bond distances ranging from 3.20–3.66 Å. La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.91–2.93 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent La3+ atoms.

Publication Date:: 2020-07-22

Other Number(s):: mp-771973

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; BaLa2Cl8; Ba-Cl-La

OSTI Identifier:: 1300968

DOI:: 10.17188/1300968

Citation Formats


                    The Materials Project. Materials Data on BaLa2Cl8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300968.

Copy to clipboard


                    The Materials Project. Materials Data on BaLa2Cl8 by Materials Project.  United States.  doi:10.17188/1300968.

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on BaLa2Cl8 by Materials Project".  United States.  doi:10.17188/1300968.  https://www.osti.gov/servlets/purl/1300968. Pub date:Wed Jul 22 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1300968,

  title        = {Materials Data on BaLa2Cl8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaLa2Cl8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve Cl1- atoms to form distorted face-sharing BaCl12 cuboctahedra. There are a spread of Ba–Cl bond distances ranging from 3.20–3.66 Å. La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.91–2.93 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent La3+ atoms.},

  doi          = {10.17188/1300968},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: 10.17188/1300968

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 BaLa2Cl8 by Materials Project

Dataset The Materials Project

BaLa2Cl8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.08–3.25 Å. La3+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing LaCl6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of La–Cl bond distances ranging from 2.71–2.97 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one La3+ atom.more »« less
Materials Data on BaLa2Cl8 by Materials Project

Dataset The Materials Project

BaLa2Cl8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (3.08 Å) and four longer (3.51 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. All Ba–Cl bond lengths are 3.05 Å. La3+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances rangingmore »« 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)