Materials Data on Ti4B2N3 by Materials Project
Ti4B2N3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ti4B2N3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six N3- atoms to form a mixture of distorted corner and edge-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (1.93 Å) and three longer (2.29 Å) Ti–N bond lengths. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing TiN6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are three shorter (2.11 Å) and three longer (2.13 Å) Ti–N bond lengths. In the third Ti+3.75+ site, Ti+3.75+ is bonded to three equivalent B3- and three equivalent N3- atoms to form a mixture of corner and edge-sharing TiB3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ti–B bond lengths are 2.24 Å. All Ti–N bond lengths are 2.15 Å. In the fourth Ti+3.75+ site, Ti+3.75+ is bonded to six B3- atoms to form a mixture of corner and edge-sharing TiB6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.17 Å) and three longer (2.28 Å) Ti–B bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to six Ti+3.75+ atoms to form BTi6 octahedra that share corners with three equivalent NTi6 octahedra, edges with three equivalent NTi6 octahedra, and edges with six equivalent BTi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second B3- site, B3- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.75+ atoms. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to three equivalent Ti+3.75+ atoms. In the second N3- site, N3- is bonded to six Ti+3.75+ atoms to form a mixture of corner and edge-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third N3- site, N3- is bonded to six Ti+3.75+ atoms to form NTi6 octahedra that share corners with three equivalent BTi6 octahedra, corners with three equivalent NTi6 octahedra, edges with three equivalent BTi6 octahedra, and edges with nine NTi6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.
- 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:
- 1694560
- Report Number(s):
- mp-1217108
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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