DOI: 10.17188/1713932
title: Materials Data on ReH3CSO6 by Materials Project

description: ReSO6CH3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of eight methane molecules and one ReSO6 ribbon oriented in the (1, 2, 1) direction. In the ReSO6 ribbon, there are four inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six O2- atoms to form distorted corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Re–O bond distances ranging from 1.72–2.23 Å. In the second Re7+ site, Re7+ is bonded to six O2- atoms to form distorted corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Re–O bond distances ranging from 1.72–2.21 Å. In the third Re7+ site, Re7+ is bonded to six O2- atoms to form distorted corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of Re–O bond distances ranging from 1.72–2.23 Å. In the fourth Re7+ site, Re7+ is bonded to six O2- atoms to form distorted corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. There are a spread of Re–O bond distances ranging from 1.72–2.21 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.44 Å) and two longer (1.51 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.51 Å) S–O bond length. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.51 Å. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.51 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Re7+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Re7+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent Re7+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re7+ and one S2- atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re7+ and one S2- atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re7+ and one S2- atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re7+ and one S2- atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Re7+ and one S2- atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Re7+ and one S2- atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one S2- atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Re7+ and one S2- atom.