Materials Data on TiP3 by Materials Project

Dataset · Mon Jul 20 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1316256· OSTI ID:1316256

The Materials Project

TiP3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti2+ is bonded to twelve P+0.67- atoms to form a mixture of edge, face, and corner-sharing TiP12 cuboctahedra. There are four shorter (2.57 Å) and eight longer (2.86 Å) Ti–P bond lengths. There are two inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded in a 12-coordinate geometry to four equivalent Ti2+ and four equivalent P+0.67- atoms. All P–P bond lengths are 2.57 Å. In the second P+0.67- site, P+0.67- is bonded in a square co-planar geometry to four equivalent Ti2+ 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: 1316256
• Report Number(s): mp-980204
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
TiP3
P-Ti