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

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 » 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.« less

Publication Date:
Other Number(s):
mp-746774
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
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

Citation Formats

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