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

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 » 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.« less

Authors:
Publication Date:
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

Citation Formats

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