Materials Data on UTaN2 by Materials Project
UTaN2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U3+ is bonded to seven N3- atoms to form distorted UN7 pentagonal bipyramids that share corners with four equivalent UN7 pentagonal bipyramids, corners with three equivalent TaN5 trigonal bipyramids, edges with four equivalent UN7 pentagonal bipyramids, edges with seven equivalent TaN5 trigonal bipyramids, and faces with two equivalent UN7 pentagonal bipyramids. There are a spread of U–N bond distances ranging from 2.37–2.50 Å. Ta3+ is bonded to five N3- atoms to form TaN5 trigonal bipyramids that share corners with three equivalent UN7 pentagonal bipyramids, corners with four equivalent TaN5 trigonal bipyramids, edges with seven equivalent UN7 pentagonal bipyramids, and edges with two equivalent TaN5 trigonal bipyramids. There are a spread of Ta–N bond distances ranging from 2.16–2.23 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent U3+ and two equivalent Ta3+ atoms to form a mixture of corner, edge, and face-sharing NU4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 15–58°. In the second N3- site, N3- is bonded to three equivalent U3+ and three equivalent Ta3+ atoms to form a mixture of corner, edge, and face-sharing NU3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 15–58°.
- 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:
- 1710750
- Report Number(s):
- mp-1207909
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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