Materials Data on Yb3Ti3O14 by Materials Project
Yb3Ti3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.36 Å. In the second Yb site, Yb is bonded to eight O atoms to form YbO8 hexagonal bipyramids that share edges with six TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.65 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and edges with two equivalent YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with two equivalent YbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There is four shorter (1.96 Å) and two longer (1.99 Å) Ti–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to two Yb and two Ti atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 trigonal pyramids. In the second O site, O is bonded in a distorted L-shaped geometry to one Yb and one Ti atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Yb and one Ti atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and two equivalent Ti atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Yb atoms.
- 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:
- 1283031
- Report Number(s):
- mp-676370
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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