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Title: Materials Data on Fe2P3C8N3(ClO2)4 by Materials Project

Abstract

(Fe(CO)4)2P3N3Cl4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of eight Fe(CO)4 clusters and four P3N3Cl4 clusters. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted see-saw-like geometry to four C1+ atoms. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C1+ site, C1+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry tomore » one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted see-saw-like geometry to four C1+ atoms. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C1+ site, C1+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In each P3N3Cl4 cluster, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.60 Å) P–N bond length. There are one shorter (2.02 Å) and one longer (2.03 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.60 Å) P–N bond length. Both P–Cl bond lengths are 2.03 Å. In the third P5+ site, P5+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both P–N bond lengths are 1.64 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.« less

Publication Date:
Other Number(s):
mp-705041
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; Fe2P3C8N3(ClO2)4; C-Cl-Fe-N-O-P
OSTI Identifier:
1285826
DOI:
https://doi.org/10.17188/1285826

Citation Formats

The Materials Project. Materials Data on Fe2P3C8N3(ClO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285826.
The Materials Project. Materials Data on Fe2P3C8N3(ClO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1285826
The Materials Project. 2020. "Materials Data on Fe2P3C8N3(ClO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1285826. https://www.osti.gov/servlets/purl/1285826. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285826,
title = {Materials Data on Fe2P3C8N3(ClO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {(Fe(CO)4)2P3N3Cl4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of eight Fe(CO)4 clusters and four P3N3Cl4 clusters. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted see-saw-like geometry to four C1+ atoms. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C1+ site, C1+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted see-saw-like geometry to four C1+ atoms. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C1+ site, C1+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In each P3N3Cl4 cluster, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.60 Å) P–N bond length. There are one shorter (2.02 Å) and one longer (2.03 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.60 Å) P–N bond length. Both P–Cl bond lengths are 2.03 Å. In the third P5+ site, P5+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both P–N bond lengths are 1.64 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1285826},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}