Materials Data on Ba2Ti5(Bi2O9)2 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1681021· OSTI ID:1681021

Ba2Bi4Ti5O18 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, a faceface with one BiO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.86 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ti–O bond distances ranging from 1.79–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.96 Å) and two longer (2.03 Å) Ti–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.95 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent BiO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with four equivalent BiO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.53–2.88 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ and four equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ti4+, and two equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°.

• 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: 1681021
• Report Number(s): mp-1228482
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Bi-O-Ti
Ba2Ti5(Bi2O9)2
crystal structure