Materials Data on TiGa2O5 by Materials Project

Dataset · Mon Jul 16 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1712000· OSTI ID:1712000

Ga2TiO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.24 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four GaO6 octahedra and edges with five GaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Ti–O bond distances ranging from 1.83–2.23 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form distorted GaO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with four GaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Ga–O bond distances ranging from 1.94–2.12 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form distorted GaO6 octahedra that share corners with three GaO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with three GaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Ga–O bond distances ranging from 1.91–2.17 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form distorted GaO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one GaO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four GaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are a spread of Ga–O bond distances ranging from 1.92–2.10 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form distorted GaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three GaO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with three GaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of Ga–O bond distances ranging from 1.92–2.26 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Ga3+ atoms. In the third O2- site, O2- is bonded to one Ti4+ and three Ga3+ atoms to form distorted OTiGa3 trigonal pyramids that share corners with two equivalent OTi2Ga2 tetrahedra, corners with two OTi2Ga2 trigonal pyramids, and edges with four OTiGa3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Ti4+ and two Ga3+ atoms to form distorted OTi2Ga2 trigonal pyramids that share corners with four OTiGa3 trigonal pyramids, an edgeedge with one OTi2Ga2 tetrahedra, and edges with three OTiGa3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Ti4+ and three Ga3+ atoms to form distorted OTiGa3 trigonal pyramids that share corners with four OTiGa3 trigonal pyramids, an edgeedge with one OTi2Ga2 tetrahedra, and edges with three OTiGa3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Ti4+ and three Ga3+ atoms to form distorted OTiGa3 trigonal pyramids that share a cornercorner with one OTi2Ga2 tetrahedra, corners with three OTi2Ga2 trigonal pyramids, an edgeedge with one OTi2Ga2 tetrahedra, and edges with three OTiGa3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Ti4+ and three Ga3+ atoms to form distorted OTiGa3 trigonal pyramids that share a cornercorner with one OTi2Ga2 tetrahedra, corners with three OTiGa3 trigonal pyramids, an edgeedge with one OTi2Ga2 tetrahedra, and edges with three OTiGa3 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Ti4+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing OTi2Ga2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two Ga3+ 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: 1712000
• Report Number(s): mp-1101038
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-O-Ti
TiGa2O5
crystal structure