Materials Data on CaTcN3 by Materials Project
CaTcN3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.40–2.64 Å. Tc7+ is bonded to five N3- atoms to form distorted TcN5 trigonal bipyramids that share a cornercorner with one NCa2TcN tetrahedra, corners with two equivalent TcN5 trigonal bipyramids, and edges with two equivalent TcN5 trigonal bipyramids. There are a spread of Tc–N bond distances ranging from 1.77–2.04 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Ca2+ and one Tc7+ atom to form distorted NCa3Tc trigonal pyramids that share corners with nine NCaTc3 tetrahedra, corners with two equivalent NCa3Tc trigonal pyramids, edges with two NCaTc3 tetrahedra, and edges with two equivalent NCa3Tc trigonal pyramids. In the second N3- site, N3- is bonded to one Ca2+ and three equivalent Tc7+ atoms to form distorted NCaTc3 tetrahedra that share corners with seven NCaTc3 tetrahedra, corners with four equivalent NCa3Tc trigonal pyramids, edges with two equivalent NCaTc3 tetrahedra, and an edgeedge with one NCa3Tc trigonal pyramid. In the third N3- site, N3- is bonded to two equivalent Ca2+, one Tc7+, and one N3- atom to form distorted NCa2TcN tetrahedra that share corners with seven NCaTc3 tetrahedra, a cornercorner with one TcN5 trigonal bipyramid, corners with five equivalent NCa3Tc trigonal pyramids, and an edgeedge with one NCa3Tc trigonal pyramid. The N–N bond length is 1.28 Å.
- 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:
- 1316931
- Report Number(s):
- mp-989638
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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