Materials Data on Ti2Zn2O5 by Materials Project
Ti2Zn2O5 is Aluminum carbonitride-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ 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 1.87–2.17 Å. In the second Ti3+ site, Ti3+ 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 1.86–2.17 Å. In the third Ti3+ site, Ti3+ 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 1.87–2.17 Å. In the fourth Ti3+ site, Ti3+ 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 1.86–2.17 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.13–2.59 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.13–2.58 Å. In the third Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.13–2.60 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ti3+ and four Zn2+ atoms to form distorted OTi2Zn4 octahedra that share corners with twelve OTi2Zn2 tetrahedra, edges with two equivalent OTi2Zn4 octahedra, and edges with six OTi2Zn2 tetrahedra. In the second O2- site, O2- is bonded to two Ti3+ and two equivalent Zn2+ atoms to form distorted OTi2Zn2 tetrahedra that share corners with four OTi2Zn4 octahedra, corners with eight OTi2Zn2 tetrahedra, an edgeedge with one OTi2Zn4 octahedra, and edges with two equivalent OTi2Zn2 tetrahedra. The corner-sharing octahedra tilt angles range from 16–60°. In the third O2- site, O2- is bonded to two Ti3+ and two equivalent Zn2+ atoms to form distorted OTi2Zn2 tetrahedra that share corners with four OTi2Zn4 octahedra, corners with eight OTi2Zn2 tetrahedra, an edgeedge with one OTi2Zn4 octahedra, and edges with two equivalent OTi2Zn2 tetrahedra. The corner-sharing octahedra tilt angles range from 16–60°. In the fourth O2- site, O2- is bonded to two Ti3+ and two equivalent Zn2+ atoms to form distorted OTi2Zn2 tetrahedra that share corners with four OTi2Zn4 octahedra, corners with eight OTi2Zn2 tetrahedra, an edgeedge with one OTi2Zn4 octahedra, and edges with two equivalent OTi2Zn2 tetrahedra. The corner-sharing octahedra tilt angles range from 16–59°. In the fifth O2- site, O2- is bonded to two equivalent Ti3+ and two Zn2+ atoms to form OTi2Zn2 tetrahedra that share corners with two equivalent OTi2Zn4 octahedra, corners with six OTi2Zn2 tetrahedra, edges with two equivalent OTi2Zn4 octahedra, and edges with three OTi2Zn2 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the sixth O2- site, O2- is bonded to two equivalent Ti3+ and two Zn2+ atoms to form OTi2Zn2 tetrahedra that share corners with two equivalent OTi2Zn4 octahedra, corners with six OTi2Zn2 tetrahedra, edges with two equivalent OTi2Zn4 octahedra, and edges with three OTi2Zn2 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the seventh O2- site, O2- is bonded to two Ti3+ and two equivalent Zn2+ atoms to form distorted OTi2Zn2 tetrahedra that share corners with four OTi2Zn4 octahedra, corners with eight OTi2Zn2 tetrahedra, an edgeedge with one OTi2Zn4 octahedra, and edges with two equivalent OTi2Zn2 tetrahedra. The corner-sharing octahedra tilt angles range from 16–59°. In the eighth O2- site, O2- is bonded to two equivalent Ti3+ and two Zn2+ atoms to form OTi2Zn2 tetrahedra that share corners with two equivalent OTi2Zn4 octahedra, corners with six OTi2Zn2 tetrahedra, edges with two equivalent OTi2Zn4 octahedra, and edges with three OTi2Zn2 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the ninth O2- site, O2- is bonded to two Ti3+ and four Zn2+ atoms to form distorted OTi2Zn4 octahedra that share corners with twelve OTi2Zn2 tetrahedra, edges with two equivalent OTi2Zn4 octahedra, and edges with six OTi2Zn2 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Ti3+ and two Zn2+ atoms to form OTi2Zn2 tetrahedra that share corners with two equivalent OTi2Zn4 octahedra, corners with six OTi2Zn2 tetrahedra, edges with two equivalent OTi2Zn4 octahedra, and edges with three OTi2Zn2 tetrahedra. The corner-sharing octahedral tilt angles are 58°.
- 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:
- 1320725
- Report Number(s):
- mvc-3791
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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