Materials Data on K2TiPCO7 by Materials Project
K2TiCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.19 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.15 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–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 25–38°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Ti3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ti3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Ti3+, and one P5+ atom.
- 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:
- 1290048
- Report Number(s):
- mp-755542
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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