Materials Data on Zn2Te15(H3N)8 by Materials Project

doi:10.17188/1694541

Title: Materials Data on Zn2Te15(H3N)8 by Materials Project

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Abstract

(Zn(NH3)4)2(Te)15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four Zn(NH3)4 clusters and one Te framework. In each Zn(NH3)4 cluster, Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are one shorter (2.03 Å) and three longer (2.04 Å) Zn–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are twelve 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 inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1203875

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; Zn2Te15(H3N)8; H-N-Te-Zn

OSTI Identifier:: 1694541

DOI:: https://doi.org/10.17188/1694541

Citation Formats


                    The Materials Project. Materials Data on Zn2Te15(H3N)8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1694541.

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                    The Materials Project. Materials Data on Zn2Te15(H3N)8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1694541

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                    The Materials Project. 2020.  
"Materials Data on Zn2Te15(H3N)8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1694541.  https://www.osti.gov/servlets/purl/1694541. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1694541,

  title        = {Materials Data on Zn2Te15(H3N)8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Zn(NH3)4)2(Te)15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four Zn(NH3)4 clusters and one Te framework. In each Zn(NH3)4 cluster, Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are one shorter (2.03 Å) and three longer (2.04 Å) Zn–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are twelve 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 N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the Te framework, there are eight inequivalent Te+0.27- sites. In the first Te+0.27- site, Te+0.27- is bonded in a 4-coordinate geometry to four Te+0.27- atoms. There are two shorter (3.10 Å) and two longer (3.33 Å) Te–Te bond lengths. In the second Te+0.27- site, Te+0.27- is bonded in a distorted single-bond geometry to one Te+0.27- atom. The Te–Te bond length is 2.82 Å. In the third Te+0.27- site, Te+0.27- is bonded in a 4-coordinate geometry to four Te+0.27- atoms. There are a spread of Te–Te bond distances ranging from 2.85–3.69 Å. In the fourth Te+0.27- site, Te+0.27- is bonded in a distorted water-like geometry to two Te+0.27- atoms. The Te–Te bond length is 2.80 Å. In the fifth Te+0.27- site, Te+0.27- is bonded in a 2-coordinate geometry to three Te+0.27- atoms. The Te–Te bond length is 2.89 Å. In the sixth Te+0.27- site, Te+0.27- is bonded in a 2-coordinate geometry to two Te+0.27- atoms. The Te–Te bond length is 2.89 Å. In the seventh Te+0.27- site, Te+0.27- is bonded in a distorted bent 120 degrees geometry to two Te+0.27- atoms. The Te–Te bond length is 2.82 Å. In the eighth Te+0.27- site, Te+0.27- is bonded in a 2-coordinate geometry to three Te+0.27- atoms.},

  doi          = {10.17188/1694541},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1694541

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