10.17188/1289007
None Available
Materials Data on TaGaO4 by Materials Project
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
2017
Specialized Mix
36 MATERIALS SCIENCE
crystal structure
TaGaO4
Ga-O-Ta
The Materials Project
2017
en
GaTaO4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ta–O bond distances ranging from 1.92–2.15 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are four shorter (1.99 Å) and two longer (2.10 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Ga3+ atoms.