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Title: Materials Data on FeP2H24C8S4NClO4 by Materials Project

Abstract

FeC4P2H12S4O4ClN(CH3)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two tetramethylammonium molecules and two FeC4P2H12S4O4Cl clusters. In each FeC4P2H12S4O4Cl cluster, Fe2+ is bonded to four S2- and one Cl1- atom to form distorted FeS4Cl trigonal bipyramids that share edges with two PS2O2 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.47–2.65 Å. The Fe–Cl bond length is 2.34 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the second C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the third C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bondmore » length is 1.45 Å. In the fourth C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two S2- and two O2- atoms to form distorted PS2O2 tetrahedra that share corners with two CH3O tetrahedra and an edgeedge with one FeS4Cl trigonal bipyramid. There are one shorter (1.99 Å) and one longer (2.01 Å) P–S bond lengths. There is one shorter (1.60 Å) and one longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two S2- and two O2- atoms to form distorted PS2O2 tetrahedra that share corners with two CH3O tetrahedra and an edgeedge with one FeS4Cl trigonal bipyramid. There is one shorter (1.99 Å) and one longer (2.00 Å) P–S bond length. Both P–O bond lengths are 1.62 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Fe2+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Fe2+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Fe2+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one Fe2+ and one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. Cl1- is bonded in a single-bond geometry to one Fe2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-744839
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; FeP2H24C8S4NClO4; C-Cl-Fe-H-N-O-P-S
OSTI Identifier:
1288335
DOI:
https://doi.org/10.17188/1288335

Citation Formats

The Materials Project. Materials Data on FeP2H24C8S4NClO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288335.
The Materials Project. Materials Data on FeP2H24C8S4NClO4 by Materials Project. United States. doi:https://doi.org/10.17188/1288335
The Materials Project. 2020. "Materials Data on FeP2H24C8S4NClO4 by Materials Project". United States. doi:https://doi.org/10.17188/1288335. https://www.osti.gov/servlets/purl/1288335. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1288335,
title = {Materials Data on FeP2H24C8S4NClO4 by Materials Project},
author = {The Materials Project},
abstractNote = {FeC4P2H12S4O4ClN(CH3)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two tetramethylammonium molecules and two FeC4P2H12S4O4Cl clusters. In each FeC4P2H12S4O4Cl cluster, Fe2+ is bonded to four S2- and one Cl1- atom to form distorted FeS4Cl trigonal bipyramids that share edges with two PS2O2 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.47–2.65 Å. The Fe–Cl bond length is 2.34 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the second C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the third C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the fourth C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two S2- and two O2- atoms to form distorted PS2O2 tetrahedra that share corners with two CH3O tetrahedra and an edgeedge with one FeS4Cl trigonal bipyramid. There are one shorter (1.99 Å) and one longer (2.01 Å) P–S bond lengths. There is one shorter (1.60 Å) and one longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two S2- and two O2- atoms to form distorted PS2O2 tetrahedra that share corners with two CH3O tetrahedra and an edgeedge with one FeS4Cl trigonal bipyramid. There is one shorter (1.99 Å) and one longer (2.00 Å) P–S bond length. Both P–O bond lengths are 1.62 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Fe2+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Fe2+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Fe2+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one Fe2+ and one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. Cl1- is bonded in a single-bond geometry to one Fe2+ atom.},
doi = {10.17188/1288335},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}