Materials Data on Ti4Cu2O by Materials Project
Ti4Cu2O crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted bent 150 degrees geometry to four equivalent Cu and two equivalent O atoms. There are two shorter (2.70 Å) and two longer (3.02 Å) Ti–Cu bond lengths. Both Ti–O bond lengths are 2.12 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six equivalent Cu atoms. All Ti–Cu bond lengths are 2.48 Å. Cu is bonded in a 12-coordinate geometry to nine Ti and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.70 Å. O is bonded to six equivalent Ti atoms to form corner-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 35°.
- 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:
- 1197644
- Report Number(s):
- mp-22432
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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