Materials Data on Ti5Bi4(PbO9)2 by Materials Project
Pb2Bi4Ti5O18 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ti–O bond distances ranging from 1.84–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.52 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.51 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–25°. There are a spread of Ti–O bond distances ranging from 1.82–2.17 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.26 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.26 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.79 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.80 Å. In the third 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 2.23–2.70 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 2.23–2.76 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+, one Pb2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+, one Pb2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+, two equivalent Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+, two equivalent Pb2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+, two Pb2+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+, two Pb2+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+, two Pb2+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+, two Pb2+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+, two equivalent Pb2+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+, two equivalent Pb2+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+, one Pb2+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+, one Pb2+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+, two equivalent Pb2+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+, two equivalent Pb2+, and one Bi3+ atom.
- 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:
- 1675458
- Report Number(s):
- mp-1217792
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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