Materials Data on TaBi(WO5)2 by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1674077· OSTI ID:1674077

TaW2O9BiO crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional and consists of two BiO ribbons oriented in the (0, 0, 1) direction and one TaW2O9 framework. In each BiO ribbon, Bi3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Bi–O bond lengths are 1.99 Å. O2- is bonded in a linear geometry to two equivalent Bi3+ atoms. In the TaW2O9 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 1–33°. There are a spread of Ta–O bond distances ranging from 1.99–2.03 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of W–O bond distances ranging from 1.92–1.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ 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: 1674077
• Report Number(s): mp-1217993
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-O-Ta-W
TaBi(WO5)2
crystal structure