DOI: 10.17188/1288078
title: Materials Data on Mg5Al4Fe(SiO4)6 by Materials Project

description: Mg5FeAl4(SiO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.45 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.40 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.74 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.56 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.40 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.47 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.47 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.41 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.53 Å. In the tenth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.53 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.02–2.62 Å. In the second Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.37 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 square pyramids that share corners with three SiO4 tetrahedra and corners with two SiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.87–1.92 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 square pyramids that share corners with three SiO4 tetrahedra and corners with two SiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.87–1.94 Å. In the third Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.76–1.87 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.84 Å. In the fifth Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.76–1.85 Å. In the sixth Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.76–2.45 Å. In the seventh Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 square pyramids that share corners with three SiO4 tetrahedra and corners with two SiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.86–1.93 Å. In the eighth Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 square pyramids that share corners with three SiO4 tetrahedra and corners with two SiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.88–1.92 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO5 square pyramids. 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 two AlO5 square pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO5 square pyramid and a cornercorner with one SiO5 trigonal bipyramid. There is one shorter (1.65 Å) and three longer (1.67 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 AlO5 square pyramid, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one SiO5 trigonal bipyramid. There is three shorter (1.66 Å) and one longer (1.67 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 AlO5 square pyramids and a cornercorner with one AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO5 square pyramids. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share corners with two AlO5 square pyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.71–1.88 Å. In the eighth Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share corners with two AlO5 square pyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.69–1.91 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO5 square pyramid and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO5 square pyramid, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share corners with two AlO5 square pyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.70–1.86 Å. In the twelfth Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share corners with two AlO5 square pyramids, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.69–1.93 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Mg2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Fe2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mg2+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom to form distorted OMgAlFeSi tetrahedra that share a cornercorner with one OMg2AlSi tetrahedra and an edgeedge with one OMgAlFeSi tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Si4+ atom. In the thirty-first O2- site, O2- is bonded to two Mg2+, one Al3+, and one Si4+ atom to form distorted OMg2AlSi tetrahedra that share a cornercorner with one OMgAlFeSi tetrahedra and an edgeedge with one OMg2AlSi tetrahedra. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Mg2+, one Al3+, and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded to two Mg2+, one Al3+, and one Si4+ atom to form distorted OMg2AlSi tetrahedra that share a cornercorner with one OMgAlFeSi tetrahedra and an edgeedge with one OMg2AlSi tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one Fe2+, and one Si4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the forty-second O2- site, O2- is bonded in