Materials Data on Na3Nd5Cl18 by Materials Project

doi:10.17188/1282749

Title: Materials Data on Na3Nd5Cl18 by Materials Project

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Abstract

Na3Nd5Cl18 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (3.01 Å) and three longer (3.13 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.76 Å) and three longer (3.20 Å) Na–Cl bond lengths. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.88–3.01 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.90 Å) and three longer (3.00 Å) Nd–Cl bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.92–2.95 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the second Cl1- site, Cl1- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-675555

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Na3Nd5Cl18; Cl-Na-Nd

OSTI Identifier:: 1282749

DOI:: https://doi.org/10.17188/1282749

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                    The Materials Project. Materials Data on Na3Nd5Cl18 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282749.

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                    The Materials Project. Materials Data on Na3Nd5Cl18 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282749

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                    The Materials Project. 2020.  
"Materials Data on Na3Nd5Cl18 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282749.  https://www.osti.gov/servlets/purl/1282749. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1282749,

  title        = {Materials Data on Na3Nd5Cl18 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3Nd5Cl18 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (3.01 Å) and three longer (3.13 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.76 Å) and three longer (3.20 Å) Na–Cl bond lengths. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.88–3.01 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.90 Å) and three longer (3.00 Å) Nd–Cl bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.92–2.95 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the second Cl1- site, Cl1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Nd2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nd3+ atoms.},

  doi          = {10.17188/1282749},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1282749

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