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Title: Materials Data on MnPH4N(OF)3 by Materials Project

Abstract

MnPNH4(OF)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two MnPNH4(OF)3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with four equivalent PO3F tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (1.95 Å) and two longer (2.26 Å) Mn–O bond lengths. Both Mn–F bond lengths are 1.91 Å. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO4F2 octahedra and corners with two equivalent PO3F tetrahedra. The corner-sharing octahedral tilt angles are 46°. Both Mn–O bond lengths are 1.96 Å. There are two shorter (1.88 Å) and two longer (2.21 Å) Mn–F bond lengths. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length.more » The P–F bond length is 1.60 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are four 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- and one F1- atom. The H–F bond length is 1.64 Å. 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+ and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Mn3+ atoms.« less

Publication Date:
Other Number(s):
mp-1197191
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; MnPH4N(OF)3; F-H-Mn-N-O-P
OSTI Identifier:
1662241
DOI:
https://doi.org/10.17188/1662241

Citation Formats

The Materials Project. Materials Data on MnPH4N(OF)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662241.
The Materials Project. Materials Data on MnPH4N(OF)3 by Materials Project. United States. doi:https://doi.org/10.17188/1662241
The Materials Project. 2019. "Materials Data on MnPH4N(OF)3 by Materials Project". United States. doi:https://doi.org/10.17188/1662241. https://www.osti.gov/servlets/purl/1662241. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1662241,
title = {Materials Data on MnPH4N(OF)3 by Materials Project},
author = {The Materials Project},
abstractNote = {MnPNH4(OF)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two MnPNH4(OF)3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with four equivalent PO3F tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (1.95 Å) and two longer (2.26 Å) Mn–O bond lengths. Both Mn–F bond lengths are 1.91 Å. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO4F2 octahedra and corners with two equivalent PO3F tetrahedra. The corner-sharing octahedral tilt angles are 46°. Both Mn–O bond lengths are 1.96 Å. There are two shorter (1.88 Å) and two longer (2.21 Å) Mn–F bond lengths. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.60 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are four 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- and one F1- atom. The H–F bond length is 1.64 Å. 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+ and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Mn3+ atoms.},
doi = {10.17188/1662241},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}