Materials Data on TiZnO2 by Materials Project
Ti(Zn)O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.99–2.17 Å. In the second Ti2+ site, Ti2+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with two equivalent TiO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the third Ti2+ site, Ti2+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent ZnO5 square pyramids, edges with two equivalent TiO5 trigonal bipyramids, and a faceface with one ZnO5 square pyramid. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the fourth Ti2+ site, Ti2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.97–2.20 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one TiO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.07–2.28 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 square pyramids that share corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent ZnO5 square pyramids, and a faceface with one TiO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.10–2.54 Å. In the third Zn2+ site, Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.29 Å. In the fourth Zn2+ site, Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti2+ and one Zn2+ atom. In the second O2- site, O2- is bonded to three Ti2+ and two equivalent Zn2+ atoms to form OTi3Zn2 square pyramids that share corners with four OTi2Zn3 trigonal bipyramids, edges with two equivalent OTi3Zn2 square pyramids, and edges with three OTi2Zn3 trigonal bipyramids. In the third O2- site, O2- is bonded to three Ti2+ and two equivalent Zn2+ atoms to form OTi3Zn2 square pyramids that share corners with four OTi2Zn3 trigonal bipyramids, edges with two equivalent OTi3Zn2 square pyramids, and edges with three OTi2Zn3 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti2+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded to two equivalent Ti2+ and three Zn2+ atoms to form distorted OTi2Zn3 trigonal bipyramids that share corners with three OTi2Zn3 trigonal bipyramids, edges with two equivalent OTi3Zn2 square pyramids, and edges with three OTi2Zn3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two equivalent Ti2+ and three Zn2+ atoms to form distorted OTi2Zn3 trigonal bipyramids that share corners with four OTi3Zn2 square pyramids, corners with three OTi2Zn3 trigonal bipyramids, an edgeedge with one OTi3Zn2 square pyramid, and edges with three OTi2Zn3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two equivalent Ti2+ and three Zn2+ atoms to form distorted OTi2Zn3 trigonal bipyramids that share corners with three OTi2Zn3 trigonal bipyramids, edges with two equivalent OTi3Zn2 square pyramids, and edges with three OTi2Zn3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two equivalent Ti2+ and three Zn2+ atoms to form distorted OTi2Zn3 trigonal bipyramids that share corners with four OTi3Zn2 square pyramids, corners with three OTi2Zn3 trigonal bipyramids, an edgeedge with one OTi3Zn2 square pyramid, and edges with three OTi2Zn3 trigonal bipyramids.
- 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:
- 1321088
- Report Number(s):
- mvc-4616
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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