Materials Data on KTi2(PO4)3 by Materials Project
KTi2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.78 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.97 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. All P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1265008
- Report Number(s):
- mp-541238
- Country of Publication:
- United States
- Language:
- English
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