Materials Data on Nd12C6I17 by Materials Project

doi:10.17188/1276195

Title: Materials Data on Nd12C6I17 by Materials Project

Abstract

Nd12(C2)3I17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to one C+3.17- and five I1- atoms to form distorted NdCI5 octahedra that share corners with two NdCI5 octahedra, edges with two equivalent NdC4I4 hexagonal bipyramids, and edges with two NdCI5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Nd–C bond length is 2.33 Å. There are a spread of Nd–I bond distances ranging from 3.14–3.39 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four C+3.17- and four I1- atoms. There are a spread of Nd–C bond distances ranging from 2.69–2.86 Å. There are a spread of Nd–I bond distances ranging from 3.28–3.33 Å. In the third Nd3+ site, Nd3+ is bonded to four C+3.17- and four I1- atoms to form distorted NdC4I4 hexagonal bipyramids that share a cornercorner with one NdC4I4 hexagonal bipyramid, an edgeedge with one NdC4I4 hexagonal bipyramid, edges with four NdCI5 octahedra, and a faceface with one NdC2I4 octahedra. There are a spread of Nd–C bond distances ranging from 2.66–2.88 Å. There are a spread of Nd–I bond distances ranging from 3.15–3.74more »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-571309

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; Nd12C6I17; C-I-Nd

OSTI Identifier:: 1276195

DOI:: 10.17188/1276195

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                    The Materials Project. Materials Data on Nd12C6I17 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276195.

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                    The Materials Project. Materials Data on Nd12C6I17 by Materials Project.  United States.  doi:10.17188/1276195.

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                    The Materials Project. 2020.  
"Materials Data on Nd12C6I17 by Materials Project".  United States.  doi:10.17188/1276195.  https://www.osti.gov/servlets/purl/1276195. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1276195,

  title        = {Materials Data on Nd12C6I17 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd12(C2)3I17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to one C+3.17- and five I1- atoms to form distorted NdCI5 octahedra that share corners with two NdCI5 octahedra, edges with two equivalent NdC4I4 hexagonal bipyramids, and edges with two NdCI5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Nd–C bond length is 2.33 Å. There are a spread of Nd–I bond distances ranging from 3.14–3.39 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four C+3.17- and four I1- atoms. There are a spread of Nd–C bond distances ranging from 2.69–2.86 Å. There are a spread of Nd–I bond distances ranging from 3.28–3.33 Å. In the third Nd3+ site, Nd3+ is bonded to four C+3.17- and four I1- atoms to form distorted NdC4I4 hexagonal bipyramids that share a cornercorner with one NdC4I4 hexagonal bipyramid, an edgeedge with one NdC4I4 hexagonal bipyramid, edges with four NdCI5 octahedra, and a faceface with one NdC2I4 octahedra. There are a spread of Nd–C bond distances ranging from 2.66–2.88 Å. There are a spread of Nd–I bond distances ranging from 3.15–3.74 Å. In the fourth Nd3+ site, Nd3+ is bonded to two C+3.17- and four I1- atoms to form distorted NdC2I4 octahedra that share a cornercorner with one NdCI5 octahedra, edges with two NdCI5 octahedra, and a faceface with one NdC4I4 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 73°. There are one shorter (2.54 Å) and one longer (2.57 Å) Nd–C bond lengths. There are a spread of Nd–I bond distances ranging from 3.04–3.23 Å. In the fifth Nd3+ site, Nd3+ is bonded to one C+3.17- and five I1- atoms to form distorted NdCI5 octahedra that share corners with two NdC2I4 octahedra, edges with two equivalent NdC4I4 hexagonal bipyramids, and an edgeedge with one NdC2I4 octahedra. The corner-sharing octahedra tilt angles range from 2–73°. The Nd–C bond length is 2.31 Å. There are a spread of Nd–I bond distances ranging from 3.16–3.43 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to three C+3.17- and four I1- atoms. There are one shorter (2.37 Å) and two longer (2.71 Å) Nd–C bond lengths. There are a spread of Nd–I bond distances ranging from 3.22–3.43 Å. There are three inequivalent C+3.17- sites. In the first C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five Nd3+ and one C+3.17- atom. The C–C bond length is 1.39 Å. In the second C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five Nd3+ and one C+3.17- atom. The C–C bond length is 1.40 Å. In the third C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five Nd3+ and one C+3.17- atom. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three Nd3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to four Nd3+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two Nd3+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the eighth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Nd3+ atoms. In the ninth I1- site, I1- is bonded in a distorted T-shaped geometry to three Nd3+ atoms.},

  doi          = {10.17188/1276195},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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)