U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on YbTi2CdO6F by Materials Project
Abstract
YbTi2CdO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb3+ is bonded to six O2- and two equivalent F1- atoms to form distorted YbO6F2 hexagonal bipyramids that share edges with two equivalent YbO6F2 hexagonal bipyramids, edges with four equivalent CdO6F2 hexagonal bipyramids, and edges with six TiO6 octahedra. There are four shorter (2.50 Å) and two longer (2.53 Å) Yb–O bond lengths. Both Yb–F bond lengths are 2.19 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 CdO6F2 hexagonal bipyramids, and edges with four equivalent YbO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There is two shorter (1.96 Å) and four longer (1.97 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 YbO6F2 hexagonal bipyramids, and edges with four equivalent CdO6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There is four shorter (1.96 Å) and two longer (1.98 Å) Ti–O bond length. Cd2+ is bondedmore »
- Publication Date:
- Other Number(s):
- mp-677010
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cd-F-O-Ti-Yb; crystal structure; YbTi2CdO6F
- OSTI Identifier:
- 1283224
- DOI:
- https://doi.org/10.17188/1283224
Citation Formats
Materials Data on YbTi2CdO6F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1283224.
Materials Data on YbTi2CdO6F by Materials Project. United States. doi:https://doi.org/10.17188/1283224
2020.
"Materials Data on YbTi2CdO6F by Materials Project". United States. doi:https://doi.org/10.17188/1283224. https://www.osti.gov/servlets/purl/1283224. Pub date:Fri May 01 20:00:00 EDT 2020
@article{osti_1283224,
title = {Materials Data on YbTi2CdO6F by Materials Project},
abstractNote = {YbTi2CdO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb3+ is bonded to six O2- and two equivalent F1- atoms to form distorted YbO6F2 hexagonal bipyramids that share edges with two equivalent YbO6F2 hexagonal bipyramids, edges with four equivalent CdO6F2 hexagonal bipyramids, and edges with six TiO6 octahedra. There are four shorter (2.50 Å) and two longer (2.53 Å) Yb–O bond lengths. Both Yb–F bond lengths are 2.19 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 CdO6F2 hexagonal bipyramids, and edges with four equivalent YbO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There is two shorter (1.96 Å) and four longer (1.97 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 YbO6F2 hexagonal bipyramids, and edges with four equivalent CdO6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There is four shorter (1.96 Å) and two longer (1.98 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 YbO6F2 hexagonal bipyramids, and edges with six TiO6 octahedra. There are two shorter (2.51 Å) and four longer (2.56 Å) Cd–O bond lengths. Both Cd–F bond lengths are 2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, two Ti4+, and one Cd2+ atom. 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 Yb3+ and two equivalent Cd2+ atoms to form corner-sharing FYb2Cd2 tetrahedra.},
doi = {10.17188/1283224},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}