Materials Data on Fe(SiP)4 by Materials Project
FeSi4P4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Fe3+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.26–2.28 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Fe3+ and three P+3.25+ atoms to form distorted SiFeP3 tetrahedra that share corners with three equivalent SiP4 tetrahedra and corners with three equivalent SiFeP3 trigonal pyramids. There are two shorter (2.32 Å) and one longer (2.33 Å) Si–P bond lengths. In the second Si4- site, Si4- is bonded to four P+3.25+ atoms to form corner-sharing SiP4 tetrahedra. There are one shorter (2.23 Å) and three longer (2.26 Å) Si–P bond lengths. In the third Si4- site, Si4- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three P+3.25+ atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Si–P bond lengths. In the fourth Si4- site, Si4- is bonded to one Fe3+ and three P+3.25+ atoms to form distorted corner-sharing SiFeP3 trigonal pyramids. There are one shorter (2.28 Å) and two longer (2.33 Å) Si–P bond lengths. There are four inequivalent P+3.25+ sites. In the first P+3.25+ site, P+3.25+ is bonded in a distorted T-shaped geometry to three Si4- atoms. In the second P+3.25+ site, P+3.25+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. In the third P+3.25+ site, P+3.25+ is bonded in a tetrahedral geometry to four Si4- atoms. In the fourth P+3.25+ site, P+3.25+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms.
- 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:
- 1313040
- Report Number(s):
- mp-9198
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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