U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on DyTiClO3 by Materials Project
Abstract
DyTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Dy–O bond distances ranging from 2.18–2.49 Å. There are a spread of Dy–Cl bond distances ranging from 2.85–3.17 Å. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing ODyTi3 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Dy3+ and one Ti4+ atom. Cl1- is bonded in a 4-coordinate geometry to four equivalent Dy3+ atoms.
- Publication Date:
- Other Number(s):
- mp-556108
- 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; Cl-Dy-O-Ti; DyTiClO3; crystal structure
- OSTI Identifier:
- 1269177
- DOI:
- https://doi.org/10.17188/1269177
Citation Formats
Materials Data on DyTiClO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269177.
Materials Data on DyTiClO3 by Materials Project. United States. doi:https://doi.org/10.17188/1269177
2020.
"Materials Data on DyTiClO3 by Materials Project". United States. doi:https://doi.org/10.17188/1269177. https://www.osti.gov/servlets/purl/1269177. Pub date:Thu Jul 16 04:00:00 UTC 2020
@article{osti_1269177,
title = {Materials Data on DyTiClO3 by Materials Project},
abstractNote = {DyTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Dy–O bond distances ranging from 2.18–2.49 Å. There are a spread of Dy–Cl bond distances ranging from 2.85–3.17 Å. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing ODyTi3 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Dy3+ and one Ti4+ atom. Cl1- is bonded in a 4-coordinate geometry to four equivalent Dy3+ atoms.},
doi = {10.17188/1269177},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}