U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NiAs2 by Materials Project
Abstract
NiAs2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent As1- atoms to form NiAs6 octahedra that share corners with eight equivalent NiAs6 octahedra, corners with six equivalent AsNi3As tetrahedra, and edges with two equivalent NiAs6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are two shorter (2.36 Å) and four longer (2.40 Å) Ni–As bond lengths. As1- is bonded to three equivalent Ni2+ and one As1- atom to form distorted AsNi3As tetrahedra that share corners with three equivalent NiAs6 octahedra, corners with thirteen equivalent AsNi3As tetrahedra, and an edgeedge with one AsNi3As tetrahedra. The corner-sharing octahedra tilt angles range from 75–77°. The As–As bond length is 2.49 Å.
- Publication Date:
- Other Number(s):
- mp-19814
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-Ni; NiAs2; crystal structure
- OSTI Identifier:
- 1195012
- DOI:
- https://doi.org/10.17188/1195012
Citation Formats
Materials Data on NiAs2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1195012.
Materials Data on NiAs2 by Materials Project. United States. doi:https://doi.org/10.17188/1195012
2020.
"Materials Data on NiAs2 by Materials Project". United States. doi:https://doi.org/10.17188/1195012. https://www.osti.gov/servlets/purl/1195012. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1195012,
title = {Materials Data on NiAs2 by Materials Project},
abstractNote = {NiAs2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent As1- atoms to form NiAs6 octahedra that share corners with eight equivalent NiAs6 octahedra, corners with six equivalent AsNi3As tetrahedra, and edges with two equivalent NiAs6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are two shorter (2.36 Å) and four longer (2.40 Å) Ni–As bond lengths. As1- is bonded to three equivalent Ni2+ and one As1- atom to form distorted AsNi3As tetrahedra that share corners with three equivalent NiAs6 octahedra, corners with thirteen equivalent AsNi3As tetrahedra, and an edgeedge with one AsNi3As tetrahedra. The corner-sharing octahedra tilt angles range from 75–77°. The As–As bond length is 2.49 Å.},
doi = {10.17188/1195012},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}