Materials Data on Cu4SnP10 by Materials Project

doi:10.17188/1206721

Title: Materials Data on Cu4SnP10 by Materials Project

Abstract

Cu4SnP10 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four P+0.60- atoms to form CuP4 tetrahedra that share corners with twelve PCuSnP2 tetrahedra. All Cu–P bond lengths are 2.27 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three P+0.60- atoms. All Cu–P bond lengths are 2.26 Å. Sn2+ is bonded in a distorted T-shaped geometry to three equivalent P+0.60- atoms. All Sn–P bond lengths are 2.75 Å. There are four inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded to two equivalent Cu1+ and two P+0.60- atoms to form PCu2P2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCuSnP2 tetrahedra. Both P–P bond lengths are 2.19 Å. In the second P+0.60- site, P+0.60- is bonded to one Cu1+ and three equivalent P+0.60- atoms to form corner-sharing PCuP3 tetrahedra. In the third P+0.60- site, P+0.60- is bonded to one Cu1+ and three P+0.60- atoms to form corner-sharing PCuP3 tetrahedra. Both P–P bond lengths are 2.20 Å. In the fourth P+0.60- site, P+0.60- is bonded to one Cu1+, one Sn2+,more »« less

Publication Date:: 2020-07-15

Other Number(s):: mp-34126

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; Cu4SnP10; Cu-P-Sn

OSTI Identifier:: 1206721

DOI:: 10.17188/1206721

Citation Formats


                    The Materials Project. Materials Data on Cu4SnP10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206721.

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                    The Materials Project. Materials Data on Cu4SnP10 by Materials Project.  United States.  doi:10.17188/1206721.

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                    The Materials Project. 2020.  
"Materials Data on Cu4SnP10 by Materials Project".  United States.  doi:10.17188/1206721.  https://www.osti.gov/servlets/purl/1206721. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1206721,

  title        = {Materials Data on Cu4SnP10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu4SnP10 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four P+0.60- atoms to form CuP4 tetrahedra that share corners with twelve PCuSnP2 tetrahedra. All Cu–P bond lengths are 2.27 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three P+0.60- atoms. All Cu–P bond lengths are 2.26 Å. Sn2+ is bonded in a distorted T-shaped geometry to three equivalent P+0.60- atoms. All Sn–P bond lengths are 2.75 Å. There are four inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded to two equivalent Cu1+ and two P+0.60- atoms to form PCu2P2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCuSnP2 tetrahedra. Both P–P bond lengths are 2.19 Å. In the second P+0.60- site, P+0.60- is bonded to one Cu1+ and three equivalent P+0.60- atoms to form corner-sharing PCuP3 tetrahedra. In the third P+0.60- site, P+0.60- is bonded to one Cu1+ and three P+0.60- atoms to form corner-sharing PCuP3 tetrahedra. Both P–P bond lengths are 2.20 Å. In the fourth P+0.60- site, P+0.60- is bonded to one Cu1+, one Sn2+, and two equivalent P+0.60- atoms to form distorted PCuSnP2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCuSnP2 tetrahedra.},

  doi          = {10.17188/1206721},

  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)