Materials Data on MnTe4(H3N)6 by Materials Project

doi:10.17188/1662288

Title: Materials Data on MnTe4(H3N)6 by Materials Project

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Abstract

Mn(NH3)6(Te)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four Mn(NH3)6 clusters and two Te ribbons oriented in the (1, 0, 0) direction. In each Mn(NH3)6 cluster, Mn2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Mn–N bond distances ranging from 2.24–2.30 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in a distorted trigonalmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1196302

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; MnTe4(H3N)6; H-Mn-N-Te

OSTI Identifier:: 1662288

DOI:: https://doi.org/10.17188/1662288

Citation Formats


                    The Materials Project. Materials Data on MnTe4(H3N)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662288.

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                    The Materials Project. Materials Data on MnTe4(H3N)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662288

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                    The Materials Project. 2020.  
"Materials Data on MnTe4(H3N)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662288.  https://www.osti.gov/servlets/purl/1662288. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1662288,

  title        = {Materials Data on MnTe4(H3N)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn(NH3)6(Te)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four Mn(NH3)6 clusters and two Te ribbons oriented in the (1, 0, 0) direction. In each Mn(NH3)6 cluster, Mn2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Mn–N bond distances ranging from 2.24–2.30 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are eighteen 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 thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In each Te ribbon, there are four inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a distorted water-like geometry to three Te+0.50- atoms. There are a spread of Te–Te bond distances ranging from 2.79–3.90 Å. In the second Te+0.50- site, Te+0.50- is bonded in a distorted linear geometry to two Te+0.50- atoms. There are one shorter (2.92 Å) and one longer (3.27 Å) Te–Te bond lengths. In the third Te+0.50- site, Te+0.50- is bonded in a distorted water-like geometry to two Te+0.50- atoms. In the fourth Te+0.50- site, Te+0.50- is bonded in a distorted water-like geometry to two Te+0.50- atoms.},

  doi          = {10.17188/1662288},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1662288

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