Materials Data on Mn2CuH12(NO2)4 by Materials Project

doi:10.17188/1288464

Title: Materials Data on Mn2CuH12(NO2)4 by Materials Project

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Abstract

Mn2CuN2H6O5(NH2O)2H2O crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four hydroxylamine molecules, two water molecules, and two Mn2CuN2H6O5 clusters. In each Mn2CuN2H6O5 cluster, there are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded in a 3-coordinate geometry to two equivalent N3-, two equivalent H1+, and one O2- atom. Both Mn–N bond lengths are 1.84 Å. Both Mn–H bond lengths are 1.84 Å. The Mn–O bond length is 1.63 Å. In the second Mn7+ site, Mn7+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (2.04 Å) Mn–O bond length. Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.91 Å) Cu–O bond length. N3- is bonded in a distorted trigonal planar geometry to one Mn7+, one H1+, and one O2- atom. The N–H bond length is 1.04 Å. The N–O bond length is 1.33 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-746774

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; Mn2CuH12(NO2)4; Cu-H-Mn-N-O

OSTI Identifier:: 1288464

DOI:: https://doi.org/10.17188/1288464

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                    The Materials Project. Materials Data on Mn2CuH12(NO2)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288464.

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                    The Materials Project. Materials Data on Mn2CuH12(NO2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288464

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                    The Materials Project. 2020.  
"Materials Data on Mn2CuH12(NO2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288464.  https://www.osti.gov/servlets/purl/1288464. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1288464,

  title        = {Materials Data on Mn2CuH12(NO2)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn2CuN2H6O5(NH2O)2H2O crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four hydroxylamine molecules, two water molecules, and two Mn2CuN2H6O5 clusters. In each Mn2CuN2H6O5 cluster, there are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded in a 3-coordinate geometry to two equivalent N3-, two equivalent H1+, and one O2- atom. Both Mn–N bond lengths are 1.84 Å. Both Mn–H bond lengths are 1.84 Å. The Mn–O bond length is 1.63 Å. In the second Mn7+ site, Mn7+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (2.04 Å) Mn–O bond length. Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.91 Å) Cu–O bond length. N3- is bonded in a distorted trigonal planar geometry to one Mn7+, one H1+, and one O2- atom. The N–H bond length is 1.04 Å. The N–O bond length is 1.33 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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 2-coordinate geometry to one Mn7+ and one H1+ atom. The H–H bond length is 0.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one N3- atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Mn7+ and one Cu2+ atom.},

  doi          = {10.17188/1288464},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1288464

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