Materials Data on Re2O7 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1338673· OSTI ID:1338673

Re2O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two Re2O7 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with two equivalent ReO6 octahedra and corners with two ReO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Re–O bond distances ranging from 1.72–2.19 Å. In the second Re7+ site, Re7+ is bonded to four O2- atoms to form corner-sharing ReO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Re–O bond distances ranging from 1.72–1.80 Å. In the third Re7+ site, Re7+ is bonded to four O2- atoms to form corner-sharing ReO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Re–O bond distances ranging from 1.72–1.81 Å. In the fourth Re7+ site, Re7+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with two equivalent ReO6 octahedra and corners with two ReO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Re–O bond distances ranging from 1.72–2.16 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ atoms. 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 bent 150 degrees geometry to two Re7+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re7+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. 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 single-bond geometry to one Re7+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ atoms.

• 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: 1338673
• Report Number(s): mp-1016092
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Re
Re2O7
crystal structure