Materials Data on ZrReSi2 by Materials Project
ZrReSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.77–2.96 Å. In the second Zr4+ site, Zr4+ is bonded to seven Si4- atoms to form ZrSi7 pentagonal bipyramids that share corners with two equivalent ReSi6 octahedra, corners with two equivalent ZrSi7 pentagonal bipyramids, edges with three equivalent ZrSi7 pentagonal bipyramids, and faces with two equivalent ReSi6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Zr–Si bond distances ranging from 2.79–2.92 Å. There are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.44–2.66 Å. In the second Re4+ site, Re4+ is bonded to six Si4- atoms to form distorted ReSi6 octahedra that share corners with two equivalent ZrSi7 pentagonal bipyramids, edges with two equivalent ReSi6 octahedra, and faces with two equivalent ZrSi7 pentagonal bipyramids. There are a spread of Re–Si bond distances ranging from 2.54–2.57 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Zr4+, two equivalent Re4+, and one Si4- atom. The Si–Si bond length is 2.44 Å. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to four equivalent Zr4+, two equivalent Re4+, and one Si4- atom. The Si–Si bond length is 2.46 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five Zr4+ and four Re4+ atoms. In the fourth Si4- site, Si4- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and four Re4+ atoms. In the fifth Si4- site, Si4- is bonded in a 7-coordinate geometry to three Zr4+, three Re4+, and one Si4- atom. The Si–Si bond length is 2.36 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:
- 1691301
- Report Number(s):
- mp-1196218
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on ZrMnSi2 by Materials Project
Materials Data on ZrMnSi2 by Materials Project