Materials Data on LaSb(SBr)2 by Materials Project

doi:10.17188/1283601

Title: Materials Data on LaSb(SBr)2 by Materials Project

Abstract

LaSbS2Br2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two LaSbS2Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four Br1- atoms. There are a spread of La–S bond distances ranging from 3.00–3.18 Å. There are a spread of La–Br bond distances ranging from 3.11–3.24 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to three S2- and six Br1- atoms. There are a spread of La–S bond distances ranging from 2.96–3.31 Å. There are a spread of La–Br bond distances ranging from 3.12–3.33 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.53 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.55 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to threemore »« less

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-04-30

Other Number(s):: mp-680334

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; LaSb(SBr)2; Br-La-S-Sb

OSTI Identifier:: 1283601

DOI:: 10.17188/1283601

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on LaSb(SBr)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283601.

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                    Persson, Kristin, & Project, Materials. Materials Data on LaSb(SBr)2 by Materials Project.  United States.  doi:10.17188/1283601.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on LaSb(SBr)2 by Materials Project".  United States.  doi:10.17188/1283601.  https://www.osti.gov/servlets/purl/1283601. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1283601,

  title        = {Materials Data on LaSb(SBr)2 by Materials Project},

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {LaSbS2Br2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two LaSbS2Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four Br1- atoms. There are a spread of La–S bond distances ranging from 3.00–3.18 Å. There are a spread of La–Br bond distances ranging from 3.11–3.24 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to three S2- and six Br1- atoms. There are a spread of La–S bond distances ranging from 2.96–3.31 Å. There are a spread of La–Br bond distances ranging from 3.12–3.33 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.53 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.55 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sb3+ atom. In the second S2- site, S2- is bonded to three La3+ and one Sb3+ atom to form distorted corner-sharing SLa3Sb tetrahedra. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one La3+ and two Sb3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two La3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two La3+ atoms.},

  doi          = {10.17188/1283601},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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The Materials Project

Persson, Kristin

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 »

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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)