Materials Data on NdH32C8N4Cl7 by Materials Project

doi:10.17188/1287888

Title: Materials Data on NdH32C8N4Cl7 by Materials Project

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Abstract

NdCl6((CH3)2NH2)2C4N2H16Cl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four dimethylazanium molecules, two C4N2H16Cl clusters, and two NdCl6 clusters. In each C4N2H16Cl cluster, there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a distorted tetrahedral geometry to two C2- and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.06 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bondmore »« less

Authors:: The Materials Project

Publication Date:: Thu May 11 00:00:00 EDT 2017

Other Number(s):: mp-738618

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; NdH32C8N4Cl7; C-Cl-H-N-Nd

OSTI Identifier:: 1287888

DOI:: https://doi.org/10.17188/1287888

Citation Formats


                    The Materials Project. Materials Data on NdH32C8N4Cl7 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1287888.

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                    The Materials Project. Materials Data on NdH32C8N4Cl7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287888

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                    The Materials Project. 2017.  
"Materials Data on NdH32C8N4Cl7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287888.  https://www.osti.gov/servlets/purl/1287888. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1287888,

  title        = {Materials Data on NdH32C8N4Cl7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdCl6((CH3)2NH2)2C4N2H16Cl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four dimethylazanium molecules, two C4N2H16Cl clusters, and two NdCl6 clusters. In each C4N2H16Cl cluster, there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a distorted tetrahedral geometry to two C2- and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.06 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.09 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent H1+ atoms. In each NdCl6 cluster, Nd3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.75–2.78 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nd3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nd3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nd3+ atom.},

  doi          = {10.17188/1287888},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu May 11 00:00:00 EDT 2017},

  month        = {Thu May 11 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1287888

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