Materials Data on ZnH8C2I2(N2O)2 by Materials Project

doi:10.17188/1285264

Title: Materials Data on ZnH8C2I2(N2O)2 by Materials Project

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Abstract

ZnC2H8I(N2O)2I crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydriodic acid molecules and two ZnC2H8I(N2O)2 ribbons oriented in the (0, 1, 0) direction. In each ZnC2H8I(N2O)2 ribbon, Zn2+ is bonded to one N3-, one O2-, and two equivalent I1- atoms to form distorted corner-sharing ZnI2NO tetrahedra. The Zn–N bond length is 2.14 Å. The Zn–O bond length is 1.94 Å. There are one shorter (2.69 Å) and one longer (2.72 Å) Zn–I bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.45 Å) C–N bond length. The C–O bond length is 1.23 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.29 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–Hmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

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)

Contributing Org.:: MIT; UC Berkeley; Duke; U Louvain

OSTI Identifier:: 1285264

Report Number(s):: mp-697957

DOE Contract Number:: AC02-05CH11231; EDCBEE

Resource Type:: Data

Resource Relation:: Related Information: https://materialsproject.org/citing

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; crystal structure; ZnH8C2I2(N2O)2; C-H-I-N-O-Zn

Citation Formats


                    The Materials Project. Materials Data on ZnH8C2I2(N2O)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285264.

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                    The Materials Project. Materials Data on ZnH8C2I2(N2O)2 by Materials Project.  United States.  https://doi.org/10.17188/1285264

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                    The Materials Project. 2020.  
        "Materials Data on ZnH8C2I2(N2O)2 by Materials Project".  United States.  https://doi.org/10.17188/1285264.  https://www.osti.gov/servlets/purl/1285264.

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@article{osti_1285264,

  title        = {Materials Data on ZnH8C2I2(N2O)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnC2H8I(N2O)2I crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydriodic acid molecules and two ZnC2H8I(N2O)2 ribbons oriented in the (0, 1, 0) direction. In each ZnC2H8I(N2O)2 ribbon, Zn2+ is bonded to one N3-, one O2-, and two equivalent I1- atoms to form distorted corner-sharing ZnI2NO tetrahedra. The Zn–N bond length is 2.14 Å. The Zn–O bond length is 1.94 Å. There are one shorter (2.69 Å) and one longer (2.72 Å) Zn–I bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.45 Å) C–N bond length. The C–O bond length is 1.23 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.29 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Zn2+, one C4+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 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 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C4+ atom. I1- is bonded in a bent 120 degrees geometry to two equivalent Zn2+ atoms.},

  doi          = {10.17188/1285264},

  url          = {https://www.osti.gov/biblio/1285264},
  journal      = {},
number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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