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Title: Materials Data on MnPH15C3N(ClO)3 by Materials Project

Abstract

MnC3PNH15(OCl)3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two MnC3PNH15(OCl)3 clusters. Mn2+ is bonded to three O2- and three Cl1- atoms to form MnCl3O3 octahedra that share a cornercorner with one PC3O tetrahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.28 Å. There are a spread of Mn–Cl bond distances ranging from 2.55–2.62 Å. There are three inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to one P5+, one N3-, and two H1+ atoms to form distorted corner-sharing CPH2N tetrahedra. The C–P bond length is 1.84 Å. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. In the second C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the third C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.78 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. P5+ is bonded to three C+3.33- and one O2-more » atom to form distorted PC3O tetrahedra that share a cornercorner with one MnCl3O3 octahedra and a cornercorner with one NH3C tetrahedra. The corner-sharing octahedral tilt angles are 39°. The P–O bond length is 1.51 Å. N3- is bonded to one C+3.33- and three H1+ atoms to form distorted NH3C tetrahedra that share a cornercorner with one PC3O tetrahedra. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are fifteen 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 O2- atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mn2+ atom.« less

Publication Date:
Other Number(s):
mp-1200911
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; MnPH15C3N(ClO)3; C-Cl-H-Mn-N-O-P
OSTI Identifier:
1724777
DOI:
https://doi.org/10.17188/1724777

Citation Formats

The Materials Project. Materials Data on MnPH15C3N(ClO)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1724777.
The Materials Project. Materials Data on MnPH15C3N(ClO)3 by Materials Project. United States. doi:https://doi.org/10.17188/1724777
The Materials Project. 2019. "Materials Data on MnPH15C3N(ClO)3 by Materials Project". United States. doi:https://doi.org/10.17188/1724777. https://www.osti.gov/servlets/purl/1724777. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1724777,
title = {Materials Data on MnPH15C3N(ClO)3 by Materials Project},
author = {The Materials Project},
abstractNote = {MnC3PNH15(OCl)3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two MnC3PNH15(OCl)3 clusters. Mn2+ is bonded to three O2- and three Cl1- atoms to form MnCl3O3 octahedra that share a cornercorner with one PC3O tetrahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.28 Å. There are a spread of Mn–Cl bond distances ranging from 2.55–2.62 Å. There are three inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to one P5+, one N3-, and two H1+ atoms to form distorted corner-sharing CPH2N tetrahedra. The C–P bond length is 1.84 Å. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. In the second C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the third C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.78 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. P5+ is bonded to three C+3.33- and one O2- atom to form distorted PC3O tetrahedra that share a cornercorner with one MnCl3O3 octahedra and a cornercorner with one NH3C tetrahedra. The corner-sharing octahedral tilt angles are 39°. The P–O bond length is 1.51 Å. N3- is bonded to one C+3.33- and three H1+ atoms to form distorted NH3C tetrahedra that share a cornercorner with one PC3O tetrahedra. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are fifteen 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 O2- atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mn2+ atom.},
doi = {10.17188/1724777},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}