Materials Data on LiFe3(SiO4)2 by Materials Project
LiFe3(SiO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.73 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.36 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.35 Å. There are nine inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.17 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.08 Å. In the fourth Fe+2.33+ site, Fe+2.33+ 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 two shorter (2.00 Å) and two longer (2.02 Å) Fe–O bond lengths. In the fifth Fe+2.33+ site, Fe+2.33+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. In the sixth Fe+2.33+ site, Fe+2.33+ 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 seventh Fe+2.33+ site, Fe+2.33+ is bonded to four O2- atoms to form distorted 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 1.97–2.10 Å. In the eighth Fe+2.33+ site, Fe+2.33+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.05 Å. In the ninth Fe+2.33+ site, Fe+2.33+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.02 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with five FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the sixth 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 three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.33+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.33+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.33+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.33+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.33+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.33+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.33+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.33+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.33+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.33+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.33+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.33+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.33+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.33+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.33+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe+2.33+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.33+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.33+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.33+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.33+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.33+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.33+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.33+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.33+ and one Si4+ atom.
- 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:
- 1307161
- Report Number(s):
- mp-780681
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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