Materials Data on Li2Fe5Si5O16 by Materials Project

Dataset · Mon Aug 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1297814· OSTI ID:1297814

Li2Fe5Si5O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.65 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.36 Å. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.17 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the third Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.03 Å. In the fourth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. In the fifth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three LiO4 tetrahedra, and corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.72 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and corners with six FeO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with seven FeO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with three LiO4 tetrahedra, and corners with three FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Fe2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Fe2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Fe2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Fe2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe2+, and one Si4+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1297814
• Report Number(s): mp-767707
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Li-O-Si
Li2Fe5Si5O16
crystal structure