Materials Data on Gd3NCl6 by Materials Project

doi:10.17188/1281045

Title: Materials Data on Gd3NCl6 by Materials Project

Abstract

Gd3NCl6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to one N3- and six Cl1- atoms. The Gd–N bond length is 2.25 Å. There are a spread of Gd–Cl bond distances ranging from 2.69–2.98 Å. In the second Gd3+ site, Gd3+ is bonded in a 1-coordinate geometry to one N3- and seven Cl1- atoms. The Gd–N bond length is 2.26 Å. There are a spread of Gd–Cl bond distances ranging from 2.68–3.32 Å. In the third Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Cl1- atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) Gd–N bond lengths. There are a spread of Gd–Cl bond distances ranging from 2.86–3.27 Å. N3- is bonded to four Gd3+ atoms to form edge-sharing NGd4 tetrahedra. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Gd3+ atoms. In the third Cl1- site, Cl1- is bonded in amore »« less

Publication Date:: 2020-07-18

Other Number(s):: mp-651160

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; Gd3NCl6; Cl-Gd-N

OSTI Identifier:: 1281045

DOI:: 10.17188/1281045

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                    The Materials Project. Materials Data on Gd3NCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281045.

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                    The Materials Project. Materials Data on Gd3NCl6 by Materials Project.  United States.  doi:10.17188/1281045.

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                    The Materials Project. 2020.  
"Materials Data on Gd3NCl6 by Materials Project".  United States.  doi:10.17188/1281045.  https://www.osti.gov/servlets/purl/1281045. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1281045,

  title        = {Materials Data on Gd3NCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Gd3NCl6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to one N3- and six Cl1- atoms. The Gd–N bond length is 2.25 Å. There are a spread of Gd–Cl bond distances ranging from 2.69–2.98 Å. In the second Gd3+ site, Gd3+ is bonded in a 1-coordinate geometry to one N3- and seven Cl1- atoms. The Gd–N bond length is 2.26 Å. There are a spread of Gd–Cl bond distances ranging from 2.68–3.32 Å. In the third Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Cl1- atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) Gd–N bond lengths. There are a spread of Gd–Cl bond distances ranging from 2.86–3.27 Å. N3- is bonded to four Gd3+ atoms to form edge-sharing NGd4 tetrahedra. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Gd3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Gd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Gd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Gd3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Gd3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a square co-planar geometry to four Gd3+ atoms.},

  doi          = {10.17188/1281045},

  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)