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Title: Materials Data on FePH6(NO2)2 by Materials Project

Abstract

FePH6(NO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to two N3- and four O2- atoms to form FeN2O4 octahedra that share corners with four equivalent PO4 tetrahedra. There are one shorter (2.16 Å) and one longer (2.17 Å) Fe–N bond lengths. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeN2O4 octahedra. The corner-sharing octahedra tilt angles range from 35–49°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Inmore » 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 N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1181488
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; FePH6(NO2)2; Fe-H-N-O-P
OSTI Identifier:
1722340
DOI:
https://doi.org/10.17188/1722340

Citation Formats

The Materials Project. Materials Data on FePH6(NO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1722340.
The Materials Project. Materials Data on FePH6(NO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1722340
The Materials Project. 2020. "Materials Data on FePH6(NO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1722340. https://www.osti.gov/servlets/purl/1722340. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1722340,
title = {Materials Data on FePH6(NO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {FePH6(NO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to two N3- and four O2- atoms to form FeN2O4 octahedra that share corners with four equivalent PO4 tetrahedra. There are one shorter (2.16 Å) and one longer (2.17 Å) Fe–N bond lengths. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeN2O4 octahedra. The corner-sharing octahedra tilt angles range from 35–49°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six 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 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 N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom.},
doi = {10.17188/1722340},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}