Materials Data on BaPr2Ti3O10 by Materials Project
BaPr2Ti3O10 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.71 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.84 Å. In the second Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.99 Å. There are two inequivalent Ti4+ sites. In the first 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 1.77–2.32 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are a spread of Ti–O bond distances ranging from 1.94–1.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Pr3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OPr2Ti2 tetrahedra.
- 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:
- 1269685
- Report Number(s):
- mp-557074
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on BaSm2Ti3O10 by Materials Project
Materials Data on MgTi2Nb2(PbO3)5 by Materials Project