Materials Data on Ti2Si2O5 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1313592· OSTI ID:1313592

Ti2Si2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Ti–O bond lengths are 2.31 Å. In the second Ti site, Ti is bonded to twelve O atoms to form TiO12 cuboctahedra that share corners with four equivalent TiO12 cuboctahedra, faces with four equivalent TiO12 cuboctahedra, and faces with eight equivalent SiO5 square pyramids. There are eight shorter (2.47 Å) and four longer (2.68 Å) Ti–O bond lengths. Si is bonded to five O atoms to form SiO5 square pyramids that share corners with five equivalent SiO5 square pyramids and faces with four equivalent TiO12 cuboctahedra. There is one shorter (1.69 Å) and four longer (1.90 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to four Ti and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing OTi4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–71°. In the second O site, O is bonded in a linear geometry to four equivalent Ti and two equivalent Si atoms.

• 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: 1313592
• Report Number(s): mp-971724
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Si-Ti
Ti2Si2O5
crystal structure