Materials Data on Cd2PCl2 by Materials Project

doi:10.17188/1205551

Title: Materials Data on Cd2PCl2 by Materials Project

Abstract

Cd2PCl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one P2- and four Cl1- atoms to form distorted CdPCl4 square pyramids that share corners with four equivalent CdPCl4 square pyramids, a cornercorner with one PCd3P tetrahedra, and an edgeedge with one CdPCl4 square pyramid. The Cd–P bond length is 2.51 Å. There are a spread of Cd–Cl bond distances ranging from 2.52–2.98 Å. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to two equivalent P2- and three Cl1- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) Cd–P bond lengths. There are a spread of Cd–Cl bond distances ranging from 2.73–3.33 Å. P2- is bonded to three Cd2+ and one P2- atom to form PCd3P tetrahedra that share a cornercorner with one CdPCl4 square pyramid, corners with two equivalent PCd3P tetrahedra, and corners with five equivalent ClCd4 tetrahedra. The P–P bond length is 2.21 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to three Cd2+ atoms. In the second Cl1- site, Cl1- ismore »« less

Publication Date:: 2020-07-14

Other Number(s):: mp-31276

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; Cd2PCl2; Cd-Cl-P

OSTI Identifier:: 1205551

DOI:: https://doi.org/10.17188/1205551

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                    The Materials Project. Materials Data on Cd2PCl2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205551.

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                    The Materials Project. Materials Data on Cd2PCl2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205551

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                    The Materials Project. 2020.  
"Materials Data on Cd2PCl2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205551.  https://www.osti.gov/servlets/purl/1205551. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1205551,

  title        = {Materials Data on Cd2PCl2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cd2PCl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one P2- and four Cl1- atoms to form distorted CdPCl4 square pyramids that share corners with four equivalent CdPCl4 square pyramids, a cornercorner with one PCd3P tetrahedra, and an edgeedge with one CdPCl4 square pyramid. The Cd–P bond length is 2.51 Å. There are a spread of Cd–Cl bond distances ranging from 2.52–2.98 Å. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to two equivalent P2- and three Cl1- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) Cd–P bond lengths. There are a spread of Cd–Cl bond distances ranging from 2.73–3.33 Å. P2- is bonded to three Cd2+ and one P2- atom to form PCd3P tetrahedra that share a cornercorner with one CdPCl4 square pyramid, corners with two equivalent PCd3P tetrahedra, and corners with five equivalent ClCd4 tetrahedra. The P–P bond length is 2.21 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to three Cd2+ atoms. In the second Cl1- site, Cl1- is bonded to four Cd2+ atoms to form distorted ClCd4 tetrahedra that share corners with four equivalent ClCd4 tetrahedra, corners with five equivalent PCd3P tetrahedra, and an edgeedge with one ClCd4 tetrahedra.},

  doi          = {10.17188/1205551},

  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)