Materials Data on Ti8BiO7 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1674193· OSTI ID:1674193

Ti8BiO7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to one Bi and four O atoms. The Ti–Bi bond length is 3.23 Å. There are two shorter (2.06 Å) and two longer (2.09 Å) Ti–O bond lengths. In the second Ti site, Ti is bonded in a rectangular see-saw-like geometry to two equivalent Bi and four O atoms. Both Ti–Bi bond lengths are 2.98 Å. All Ti–O bond lengths are 2.04 Å. In the third Ti site, Ti is bonded in a distorted T-shaped geometry to three O atoms. There is two shorter (1.98 Å) and one longer (2.01 Å) Ti–O bond length. Bi is bonded in a 10-coordinate geometry to eight Ti and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.04 Å. There are three inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Ti atoms. In the second O site, O is bonded to five Ti atoms to form edge-sharing OTi5 square pyramids. In the third O site, O is bonded in a square co-planar geometry to four equivalent Ti 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: 1674193
• Report Number(s): mp-1105121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-O-Ti
Ti8BiO7
crystal structure