Materials Data on MnTe2H20(CN)4 by Materials Project

doi:10.17188/1680409

Title: Materials Data on MnTe2H20(CN)4 by Materials Project

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Abstract

MnH20Te2(CN)4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two MnH20Te2(CN)4 ribbons oriented in the (0, 0, 1) direction. Mn2+ is bonded in a distorted square co-planar geometry to four N3- and two equivalent Te2- atoms. There are two shorter (2.27 Å) and two longer (2.32 Å) Mn–N bond lengths. Both Mn–Te bond lengths are 3.05 Å. There are two inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the second C+1.50- site, C+1.50- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Mn2+, one C+1.50-, 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 2-coordinate geometry to one Mn2+, one C+1.50-, and two H1+ atoms. Both N–H bondmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1198837

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; MnTe2H20(CN)4; C-H-Mn-N-Te

OSTI Identifier:: 1680409

DOI:: https://doi.org/10.17188/1680409

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                    The Materials Project. Materials Data on MnTe2H20(CN)4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1680409.

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                    The Materials Project. Materials Data on MnTe2H20(CN)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680409

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                    The Materials Project. 2019.  
"Materials Data on MnTe2H20(CN)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680409.  https://www.osti.gov/servlets/purl/1680409. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1680409,

  title        = {Materials Data on MnTe2H20(CN)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MnH20Te2(CN)4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two MnH20Te2(CN)4 ribbons oriented in the (0, 0, 1) direction. Mn2+ is bonded in a distorted square co-planar geometry to four N3- and two equivalent Te2- atoms. There are two shorter (2.27 Å) and two longer (2.32 Å) Mn–N bond lengths. Both Mn–Te bond lengths are 3.05 Å. There are two inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the second C+1.50- site, C+1.50- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Mn2+, one C+1.50-, 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 2-coordinate geometry to one Mn2+, one C+1.50-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are ten 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 C+1.50- 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 C+1.50- 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 C+1.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. Te2- is bonded in a water-like geometry to one Mn2+ and one Te2- atom. The Te–Te bond length is 2.80 Å.},

  doi          = {10.17188/1680409},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1680409

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