Materials Data on Fe3(SiO4)2 by Materials Project

Abstract

Fe3(SiO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ 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 1.86–2.01 Å. In the second Fe+2.67+ site, Fe+2.67+ 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 1.83–1.99 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.96 Å. In the fourth Fe+2.67+ site, Fe+2.67+ 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 2.01–2.11 Å. In the fifth Fe+2.67+ site, Fe+2.67+ 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 1.82–2.02 Å. In the sixth Fe+2.67+ site, Fe+2.67+ 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 2.00–2.14 Å. In the seventh Fe+2.67+ site, Fe+2.67+ 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 1.94–2.05 Å. In the eighth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.08 Å. In the ninth Fe+2.67+ site, Fe+2.67+ 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 1.86–2.02 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 1.62–1.68 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 1.62–1.70 Å. In the third 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 1.62–1.68 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 1.61–1.69 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom.