U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nd2Ti3(ClO4)2 by Materials Project
Abstract
Nd2Ti3(O4Cl)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.66 Å. There are a spread of Nd–Cl bond distances ranging from 2.85–3.07 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.80–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-559560
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Nd2Ti3(ClO4)2; Cl-Nd-O-Ti
- OSTI Identifier:
- 1270915
- DOI:
- https://doi.org/10.17188/1270915
Citation Formats
The Materials Project. Materials Data on Nd2Ti3(ClO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270915.
The Materials Project. Materials Data on Nd2Ti3(ClO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1270915
The Materials Project. 2020.
"Materials Data on Nd2Ti3(ClO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1270915. https://www.osti.gov/servlets/purl/1270915. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1270915,
title = {Materials Data on Nd2Ti3(ClO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2Ti3(O4Cl)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.66 Å. There are a spread of Nd–Cl bond distances ranging from 2.85–3.07 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.80–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.},
doi = {10.17188/1270915},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}