Materials Data on Gd2TiO5 by Materials Project

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

DOI:https://doi.org/10.17188/1299460· OSTI ID:1299460

Gd2TiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 hexagonal pyramids that share a cornercorner with one GdO7 pentagonal bipyramid, corners with two equivalent TiO4 tetrahedra, edges with six equivalent GdO7 hexagonal pyramids, edges with two equivalent GdO7 pentagonal bipyramids, and an edgeedge with one TiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.29–2.58 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GdO7 hexagonal pyramid, corners with four equivalent TiO4 tetrahedra, edges with two equivalent GdO7 hexagonal pyramids, edges with three equivalent GdO7 pentagonal bipyramids, and an edgeedge with one TiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.33–2.49 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent GdO7 hexagonal pyramids, corners with four equivalent GdO7 pentagonal bipyramids, an edgeedge with one GdO7 hexagonal pyramid, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.81–1.86 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Gd3+ and one Ti4+ 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: 1299460
• Report Number(s): mp-770065
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Gd-O-Ti
Gd2TiO5
crystal structure