Materials Data on TaAgWO7 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1739837· OSTI ID:1739837

TaWO6AgO crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of two AgO ribbons oriented in the (1, 0, 0) direction and one TaWO6 framework. In each AgO ribbon, Ag3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.00 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent Ag3+ atoms. In the TaWO6 framework, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ta–O bond length. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There is two shorter (1.92 Å) and four longer (1.94 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one W6+ 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: 1739837
• Report Number(s): mp-1218048
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-O-Ta-W
TaAgWO7
crystal structure