Materials Data on CuSbSe2 by Materials Project

doi:10.17188/1195454

Title: Materials Data on CuSbSe2 by Materials Project

Abstract

CuSbSe2 is Chalcostibite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent SbSe5 square pyramids, corners with four equivalent CuSe4 tetrahedra, and an edgeedge with one SbSe5 square pyramid. There are one shorter (2.41 Å) and three longer (2.44 Å) Cu–Se bond lengths. Sb3+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share corners with eight equivalent CuSe4 tetrahedra, edges with four equivalent SbSe5 square pyramids, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Sb–Se bond distances ranging from 2.64–3.20 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+ and two equivalent Sb3+ atoms to form corner-sharing SeCu2Sb2 tetrahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and three equivalent Sb3+ atoms.

Publication Date:: 2020-07-14

Other Number(s):: mp-20331

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; CuSbSe2; Cu-Sb-Se

OSTI Identifier:: 1195454

DOI:: https://doi.org/10.17188/1195454

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                    The Materials Project. Materials Data on CuSbSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1195454.

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                    The Materials Project. Materials Data on CuSbSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1195454

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                    The Materials Project. 2020.  
"Materials Data on CuSbSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1195454.  https://www.osti.gov/servlets/purl/1195454. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1195454,

  title        = {Materials Data on CuSbSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuSbSe2 is Chalcostibite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent SbSe5 square pyramids, corners with four equivalent CuSe4 tetrahedra, and an edgeedge with one SbSe5 square pyramid. There are one shorter (2.41 Å) and three longer (2.44 Å) Cu–Se bond lengths. Sb3+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share corners with eight equivalent CuSe4 tetrahedra, edges with four equivalent SbSe5 square pyramids, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Sb–Se bond distances ranging from 2.64–3.20 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+ and two equivalent Sb3+ atoms to form corner-sharing SeCu2Sb2 tetrahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and three equivalent Sb3+ atoms.},

  doi          = {10.17188/1195454},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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 »

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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)