Materials Data on Pr2Ti3(ClO4)2 by Materials Project
Pr2Ti3(O4Cl)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.68 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–3.11 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 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 1.80–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Ti4+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ 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:
- 1267871
- Report Number(s):
- mp-554363
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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