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Title: Materials Data on MnH30C6Se5N6 by Materials Project

Abstract

MnH30(CN)6(Se)5 crystallizes in the orthorhombic Pnna space group. The structure is zero-dimensional and consists of four MnH30(CN)6 clusters and four Se clusters. In each MnH30(CN)6 cluster, Mn2+ is bonded to six N3- atoms to form MnN6 octahedra that share corners with six CH3N tetrahedra. There are a spread of Mn–N bond distances ranging from 2.29–2.35 Å. There are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnN6 octahedra. The corner-sharing octahedral tilt angles are 59°. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the second C+0.67- site, C+0.67- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnN6 octahedra. The corner-sharing octahedral tilt angles are 58°. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the third C+0.67- site, C+0.67- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnN6 octahedra. The corner-sharing octahedral tilt angles are 60°. The C–N bond length is 1.48 Å. Allmore » C–H bond lengths are 1.10 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Mn2+, one C+0.67-, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Mn2+, one C+0.67-, 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 Mn2+, one C+0.67-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- 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 C+0.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- 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 C+0.67- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In each Se cluster, there are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.35 Å) and one longer (2.39 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Se2- atoms. In the third Se2- site, Se2- is bonded in a single-bond geometry to one Se2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1225968
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; MnH30C6Se5N6; C-H-Mn-N-Se
OSTI Identifier:
1666599
DOI:
https://doi.org/10.17188/1666599

Citation Formats

The Materials Project. Materials Data on MnH30C6Se5N6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1666599.
The Materials Project. Materials Data on MnH30C6Se5N6 by Materials Project. United States. doi:https://doi.org/10.17188/1666599
The Materials Project. 2019. "Materials Data on MnH30C6Se5N6 by Materials Project". United States. doi:https://doi.org/10.17188/1666599. https://www.osti.gov/servlets/purl/1666599. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1666599,
title = {Materials Data on MnH30C6Se5N6 by Materials Project},
author = {The Materials Project},
abstractNote = {MnH30(CN)6(Se)5 crystallizes in the orthorhombic Pnna space group. The structure is zero-dimensional and consists of four MnH30(CN)6 clusters and four Se clusters. In each MnH30(CN)6 cluster, Mn2+ is bonded to six N3- atoms to form MnN6 octahedra that share corners with six CH3N tetrahedra. There are a spread of Mn–N bond distances ranging from 2.29–2.35 Å. There are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnN6 octahedra. The corner-sharing octahedral tilt angles are 59°. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the second C+0.67- site, C+0.67- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnN6 octahedra. The corner-sharing octahedral tilt angles are 58°. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the third C+0.67- site, C+0.67- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnN6 octahedra. The corner-sharing octahedral tilt angles are 60°. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Mn2+, one C+0.67-, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Mn2+, one C+0.67-, 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 Mn2+, one C+0.67-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- 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 C+0.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- 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 C+0.67- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In each Se cluster, there are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.35 Å) and one longer (2.39 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Se2- atoms. In the third Se2- site, Se2- is bonded in a single-bond geometry to one Se2- atom.},
doi = {10.17188/1666599},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}