Materials Data on Ca3(BN2)2 by Materials Project
Ca3B2N4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of distorted corner, edge, and face-sharing CaN6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ca–N bond distances ranging from 2.44–2.67 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of distorted corner, edge, and face-sharing CaN6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Ca–N bond distances ranging from 2.38–2.75 Å. In the third Ca2+ site, Ca2+ is bonded to six N3- atoms to form face-sharing CaN6 octahedra. There are three shorter (2.35 Å) and three longer (2.40 Å) Ca–N bond lengths. In the fourth Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of corner, edge, and face-sharing CaN6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are two shorter (2.60 Å) and four longer (2.63 Å) Ca–N bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.34 Å. In the third B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.34 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one B3+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one B3+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one B3+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1728761
- Report Number(s):
- mp-1227905
- Country of Publication:
- United States
- Language:
- English
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