Materials Data on Ti21Re25 by Materials Project
Ti21Re25 is Frank-Kasper $$\mu$$ Phase-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to six Ti and four Re atoms. There are a spread of Ti–Ti bond distances ranging from 3.01–3.18 Å. There are two shorter (2.75 Å) and two longer (2.80 Å) Ti–Re bond lengths. In the second Ti site, Ti is bonded in a 7-coordinate geometry to seven Ti and seven Re atoms. There are a spread of Ti–Ti bond distances ranging from 2.98–3.42 Å. There are a spread of Ti–Re bond distances ranging from 2.81–2.97 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Re atoms. There are one shorter (3.03 Å) and two longer (3.16 Å) Ti–Ti bond lengths. There are a spread of Ti–Re bond distances ranging from 2.95–3.15 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to six Ti and eight Re atoms. There are one shorter (2.86 Å) and one longer (3.01 Å) Ti–Ti bond lengths. There are a spread of Ti–Re bond distances ranging from 2.85–3.15 Å. There are six inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Ti and six Re atoms to form ReTi6Re6 cuboctahedra that share corners with sixteen ReTi6Re6 cuboctahedra, edges with six ReTi7Re5 cuboctahedra, and faces with eighteen ReTi6Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.60–2.67 Å. In the second Re site, Re is bonded to seven Ti and five Re atoms to form a mixture of edge, face, and corner-sharing ReTi7Re5 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.56–2.64 Å. In the third Re site, Re is bonded to eight Ti and four Re atoms to form ReTi8Re4 cuboctahedra that share corners with eight ReTi7Re5 cuboctahedra, edges with two equivalent ReTi8Re4 cuboctahedra, and faces with fourteen ReTi7Re5 cuboctahedra. Both Re–Re bond lengths are 2.58 Å. In the fourth Re site, Re is bonded to seven Ti and five Re atoms to form a mixture of edge, face, and corner-sharing ReTi7Re5 cuboctahedra. There are one shorter (2.57 Å) and one longer (2.59 Å) Re–Re bond lengths. In the fifth Re site, Re is bonded to seven Ti and five Re atoms to form a mixture of distorted edge, face, and corner-sharing ReTi7Re5 cuboctahedra. The Re–Re bond length is 2.53 Å. In the sixth Re site, Re is bonded to six equivalent Ti and six equivalent Re atoms to form ReTi6Re6 cuboctahedra that share corners with twelve equivalent ReTi7Re5 cuboctahedra, edges with six equivalent ReTi7Re5 cuboctahedra, and faces with twenty ReTi6Re6 cuboctahedra.
- 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:
- 1665104
- Report Number(s):
- mp-1196561
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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