Materials Data on Re2S2O13 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1314604· OSTI ID:1314604

Re2S2O13 crystallizes in the orthorhombic Pba2 space group. The structure is two-dimensional and consists of one Re2S2O13 sheet oriented in the (1, 0, 0) direction. Re7+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share a cornercorner with one ReO6 octahedra and corners with three equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Re–O bond distances ranging from 1.70–2.21 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of S–O bond distances ranging from 1.42–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Re7+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Re7+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Re7+ atoms. 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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1314604
• Report Number(s): mp-974650
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Re-S
Re2S2O13
crystal structure