U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZnTcNiO4 by Materials Project
Abstract
TcNiZnO4 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Tc4+ is bonded to six O2- atoms to form TcO6 octahedra that share corners with three equivalent NiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two equivalent TcO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Tc–O bond distances ranging from 2.00–2.12 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four equivalent TcO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.16 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent ZnO6 octahedra, and corners with six equivalent TcO6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are a spread of Ni–O bond distances ranging from 1.94–2.04 Å. There are two inequivalent Zn2+ sites. In the first Zn2+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1216043
- 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; ZnTcNiO4; Ni-O-Tc-Zn
- OSTI Identifier:
- 1730892
- DOI:
- https://doi.org/10.17188/1730892
Citation Formats
The Materials Project. Materials Data on ZnTcNiO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1730892.
The Materials Project. Materials Data on ZnTcNiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1730892
The Materials Project. 2020.
"Materials Data on ZnTcNiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1730892. https://www.osti.gov/servlets/purl/1730892. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1730892,
title = {Materials Data on ZnTcNiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {TcNiZnO4 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Tc4+ is bonded to six O2- atoms to form TcO6 octahedra that share corners with three equivalent NiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two equivalent TcO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Tc–O bond distances ranging from 2.00–2.12 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four equivalent TcO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.16 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent ZnO6 octahedra, and corners with six equivalent TcO6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are a spread of Ni–O bond distances ranging from 1.94–2.04 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three equivalent NiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent TcO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.33 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent ZnO6 octahedra, and corners with six equivalent TcO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Zn–O bond distances ranging from 2.00–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tc4+ and two Zn2+ atoms to form distorted corner-sharing OZn2Tc2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Tc4+, one Ni2+, and two Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Tc4+, one Ni2+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Tc4+, one Ni2+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded to one Tc4+, two Ni2+, and one Zn2+ atom to form distorted OZnTcNi2 tetrahedra that share a cornercorner with one OZnTcNi2 tetrahedra, corners with two equivalent OZn2Tc2 trigonal pyramids, and an edgeedge with one OZnTcNi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Tc4+ and two Ni2+ atoms.},
doi = {10.17188/1730892},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}