Materials Data on GdTi2CdO6F by Materials Project
GdTi2CdO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Gd3+ is bonded to six O2- and two equivalent F1- atoms to form distorted GdO6F2 hexagonal bipyramids that share edges with two equivalent GdO6F2 hexagonal bipyramids, edges with four equivalent CdO6F2 hexagonal bipyramids, and edges with six TiO6 octahedra. There are four shorter (2.46 Å) and two longer (2.51 Å) Gd–O bond lengths. Both Gd–F bond lengths are 2.23 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent GdO6F2 hexagonal bipyramids, and edges with four equivalent CdO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There is four shorter (1.98 Å) and two longer (2.01 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent CdO6F2 hexagonal bipyramids, and edges with four equivalent GdO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ti–O bond length. Cd2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CdO6F2 hexagonal bipyramids that share edges with two equivalent CdO6F2 hexagonal bipyramids, edges with four equivalent GdO6F2 hexagonal bipyramids, and edges with six TiO6 octahedra. There are two shorter (2.51 Å) and four longer (2.59 Å) Cd–O bond lengths. Both Cd–F bond lengths are 2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, two Ti4+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cd2+ atoms. F1- is bonded to two equivalent Gd3+ and two equivalent Cd2+ atoms to form corner-sharing FGd2Cd2 tetrahedra.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1284776
- Report Number(s):
- mp-695048
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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