Title: Materials Data on FeP3H18C6(SO)6 by Materials Project

Abstract

FeC6P3H18(SO)6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four FeC6P3H18(SO)6 clusters. Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share edges with three PS2O2 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.41–2.58 Å. There are three 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. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 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. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 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 1.44 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to twomore » equivalent S2- and two equivalent O2- atoms to form distorted PS2O2 tetrahedra that share corners with two equivalent CH3O tetrahedra and an edgeedge with one FeS6 octahedra. Both P–S bond lengths are 2.01 Å. Both P–O bond lengths are 1.60 Å. 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 FeS6 octahedra. There are one shorter (1.99 Å) and one longer (2.01 Å) P–S bond lengths. Both P–O bond lengths are 1.61 Å. There are nine 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. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Fe3+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Fe3+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Fe3+ and one P5+ atom. There are three 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.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-746355

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; FeP3H18C6(SO)6; C-Fe-H-O-P-S

OSTI Identifier:

1288440

DOI:

https://doi.org/10.17188/1288440