Materials Data on TeSe(NO5)2 by Materials Project

doi:10.17188/1732810

Title: Materials Data on TeSe(NO5)2 by Materials Project

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Abstract

Te(NO3)2Te(NO4)2(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SeO3 clusters, two Te(NO3)2 clusters, and two Te(NO4)2 clusters. In each SeO3 cluster, Se6+ is bonded in a trigonal planar geometry to three O2- atoms. All Se–O bond lengths are 1.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In each Te(NO3)2 cluster, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.33 Å) N–O bond length. Te4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.83 Å) and two longer (2.25 Å) Te–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one N5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2019-09-05

Other Number(s):: mp-1179230

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; TeSe(NO5)2; N-O-Se-Te

OSTI Identifier:: 1732810

DOI:: https://doi.org/10.17188/1732810

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                    The Materials Project. Materials Data on TeSe(NO5)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1732810.

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                    The Materials Project. Materials Data on TeSe(NO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732810

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                    The Materials Project. 2019.  
"Materials Data on TeSe(NO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732810.  https://www.osti.gov/servlets/purl/1732810. Pub date:Thu Sep 05 00:00:00 EDT 2019

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@article{osti_1732810,

  title        = {Materials Data on TeSe(NO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Te(NO3)2Te(NO4)2(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SeO3 clusters, two Te(NO3)2 clusters, and two Te(NO4)2 clusters. In each SeO3 cluster, Se6+ is bonded in a trigonal planar geometry to three O2- atoms. All Se–O bond lengths are 1.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In each Te(NO3)2 cluster, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.33 Å) N–O bond length. Te4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.83 Å) and two longer (2.25 Å) Te–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one N5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In each Te(NO4)2 cluster, N5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.67 Å) N–O bond length. Te4+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (2.10 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one O2- atom. The O–O bond length is 1.37 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one N5+ and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.},

  doi          = {10.17188/1732810},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1732810

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