Materials Data on TiNbBi5WO15 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1752582· OSTI ID:1752582

Bi5TiNbWO15 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Ti–O bond distances ranging from 1.80–2.30 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Nb–O bond distances ranging from 1.88–2.27 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of W–O bond distances ranging from 1.87–2.09 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of W–O bond distances ranging from 1.87–2.09 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.62 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.59 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.62 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.52 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.52 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+, one Nb5+, and two equivalent Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Nb5+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Bi3+ 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: 1752582
• Report Number(s): mp-1217348
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Nb-O-Ti-W
TiNbBi5WO15
crystal structure