Materials Data on Ca11(CN5)2 by Materials Project
Ca11N6(CN2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four N3- atoms to form distorted CaN4 trigonal pyramids that share a cornercorner with one CaN6 octahedra, corners with four equivalent CaN5 square pyramids, corners with seven equivalent CaN4 trigonal pyramids, edges with two equivalent CaN6 octahedra, and an edgeedge with one CaN5 square pyramid. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ca–N bond distances ranging from 2.37–2.85 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with two equivalent CaN6 octahedra, corners with two equivalent CaN4 trigonal pyramids, edges with three CaN6 octahedra, edges with four equivalent CaN5 square pyramids, and edges with four equivalent CaN4 trigonal pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ca–N bond distances ranging from 2.41–2.92 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 square pyramids that share corners with three equivalent CaN5 square pyramids, corners with four equivalent CaN4 trigonal pyramids, edges with four CaN6 octahedra, edges with three equivalent CaN5 square pyramids, and an edgeedge with one CaN4 trigonal pyramid. There are a spread of Ca–N bond distances ranging from 2.31–2.64 Å. In the fourth Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with four equivalent CaN6 octahedra, edges with four CaN6 octahedra, and edges with eight equivalent CaN5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.55 Å) and four longer (2.59 Å) Ca–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ca2+ atoms to form distorted NCa6 octahedra that share corners with seven NCa6 octahedra, a cornercorner with one NCa4C trigonal bipyramid, edges with five NCa6 octahedra, and edges with two equivalent NCa4C trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–52°. In the second N3- site, N3- is bonded to six Ca2+ atoms to form NCa6 octahedra that share corners with two equivalent NCa6 octahedra, corners with two equivalent NCa4C trigonal bipyramids, edges with eleven NCa6 octahedra, and an edgeedge with one NCa4C trigonal bipyramid. The corner-sharing octahedral tilt angles are 0°. In the third N3- site, N3- is bonded to five Ca2+ and one C4+ atom to form distorted NCa5C octahedra that share corners with five NCa5C octahedra, a cornercorner with one NCa4C trigonal bipyramid, and edges with eight NCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. In the fourth N3- site, N3- is bonded to four Ca2+ and one C4+ atom to form distorted NCa4C trigonal bipyramids that share corners with five NCa5C octahedra, corners with two equivalent NCa4C trigonal bipyramids, and edges with five NCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–79°.
- 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:
- 1208408
- Report Number(s):
- mp-4800
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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