Materials Data on Ca3(CoN2)2 by Materials Project
Ca3(CoN2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.41–2.49 Å. In the second Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.39–2.45 Å. In the third Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.38–2.54 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.65 Å) and one longer (1.66 Å) Co–N bond length. In the second Co3+ site, Co3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.65 Å) and one longer (1.66 Å) Co–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Co3+ atom. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Co3+ atom. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Co3+ atom. In the fourth N3- site, N3- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Co3+ atom.
- 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:
- 1318026
- Report Number(s):
- mvc-10858
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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