Materials Data on Ca2NiN2 by Materials Project
Ca2NiN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.42–2.68 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.41–2.69 Å. In the third Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.31–2.51 Å. In the fourth Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.51 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Ni–N bond distances ranging from 1.84–1.93 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Ni–N bond distances ranging from 1.84–1.91 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Ni2+ atom to form a mixture of edge and corner-sharing NCa5Ni octahedra. The corner-sharing octahedra tilt angles range from 2–38°. In the second N3- site, N3- is bonded to five Ca2+ and one Ni2+ atom to form a mixture of edge and corner-sharing NCa5Ni octahedra. The corner-sharing octahedra tilt angles range from 2–39°. In the third N3- site, N3- is bonded to four Ca2+ and two Ni2+ atoms to form a mixture of distorted edge and corner-sharing NCa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 2–38°. In the fourth N3- site, N3- is bonded to four Ca2+ and two Ni2+ atoms to form a mixture of distorted edge and corner-sharing NCa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 2–39°.
- 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:
- 1319437
- Report Number(s):
- mvc-15358
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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