Title: Materials Data on AsP3H18C6(SO)6 by Materials Project

Abstract

C6AsP3H18(SO)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two C6AsP3H18(SO)6 clusters. there are six inequivalent C1- sites. In the first C1- site, C1- 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 second C1- site, C1- 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 third C1- site, C1- 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 fourth C1- site, C1- 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 ismore » 1.45 Å. In the fifth C1- site, C1- 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 sixth C1- site, C1- 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. As3- is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.37–2.40 Å. There are three 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. There are one shorter (1.97 Å) and one longer (2.06 Å) P–S bond lengths. 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. There are one shorter (1.96 Å) and one longer (2.07 Å) P–S bond lengths. There is one shorter (1.60 Å) and one longer (1.61 Å) P–O bond length. In the third P5+ site, P5+ is bonded to two S2- and two O2- atoms to form distorted PS2O2 tetrahedra that share corners with two CH3O tetrahedra. There are one shorter (1.96 Å) and one longer (2.07 Å) P–S bond lengths. There is one shorter (1.60 Å) and one longer (1.61 Å) P–O bond length. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one As3- and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one As3- and one P5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fifth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the sixth S2- site, S2- is bonded in an L-shaped geometry to one As3- and one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom.« less

Authors:

The Materials Project

Publication Date:

2020-04-30

Other Number(s):

mp-553984

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; AsP3H18C6(SO)6; As-C-H-O-P-S

OSTI Identifier:

1184547

DOI:

https://doi.org/10.17188/1184547