U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ti5ZnBi2(Pb2O9)2 by Materials Project
Abstract
Ti5ZnBi2(Pb2O9)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.75–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There is one shorter (1.75 Å) and four longer (1.99 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.74–2.00 Å. In the fourth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.78–1.98 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.01 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.15 Å. There are four inequivalent Pb2+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-695325
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ti5ZnBi2(Pb2O9)2; Bi-O-Pb-Ti-Zn
- OSTI Identifier:
- 1284823
- DOI:
- https://doi.org/10.17188/1284823
Citation Formats
The Materials Project. Materials Data on Ti5ZnBi2(Pb2O9)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284823.
The Materials Project. Materials Data on Ti5ZnBi2(Pb2O9)2 by Materials Project. United States. doi:https://doi.org/10.17188/1284823
The Materials Project. 2020.
"Materials Data on Ti5ZnBi2(Pb2O9)2 by Materials Project". United States. doi:https://doi.org/10.17188/1284823. https://www.osti.gov/servlets/purl/1284823. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1284823,
title = {Materials Data on Ti5ZnBi2(Pb2O9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti5ZnBi2(Pb2O9)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.75–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There is one shorter (1.75 Å) and four longer (1.99 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.74–2.00 Å. In the fourth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.78–1.98 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.01 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.15 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.02 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.95 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.85 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.95 Å. There are two inequivalent Bi3+ sites. In the first 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 2.29–2.99 Å. In the second 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 2.29–2.96 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ti4+, three Pb2+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded to one Ti4+, one Zn2+, one Pb2+, and one Bi3+ atom to form distorted OTiZnBiPb tetrahedra that share corners with two equivalent OTiZnBi2 tetrahedra and edges with three OTiZnBiPb tetrahedra. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+, one Pb2+, and three Bi3+ atoms. In the ninth O2- site, O2- is bonded to one Ti4+, one Zn2+, and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OTiZnBi2 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+, one Pb2+, and three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+, one Pb2+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Ti4+, three Pb2+, and one Bi3+ atom.},
doi = {10.17188/1284823},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}
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