Materials Data on Mg5Sn(BO5)2 by Materials Project

Abstract

Mg5SnB2O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–66°. There are a spread of Mg–O bond distances ranging from 2.03–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–66°. There are a spread of Mg–O bond distances ranging from 2.04–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two MgO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 2.04–2.23 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two MgO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 2.03–2.22 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with two MgO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Mg–O bond distances ranging from 1.98–2.24 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with two MgO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Mg–O bond distances ranging from 1.98–2.20 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with two MgO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Mg–O bond distances ranging from 1.98–2.20 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with two MgO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Mg–O bond distances ranging from 1.98–2.25 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent SnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent SnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.42 Å) B–O bond length. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four MgO6 octahedra and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–62°. There are a spread of Sn–O bond distances ranging from 2.03–2.18 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four MgO6 octahedra and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–63°. There are a spread of Sn–O bond distances ranging from 2.03–2.16 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one B3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+, one B3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one B3+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one B3+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded to three Mg2+ and one Sn4+ atom to form distorted OMg3Sn tetrahedra that share corners with three OMg4Sn square pyramids, corners with three equivalent OMg3Sn tetrahedra, and an edgeedge with one OMg4Sn square pyramid. In the fourteenth O2- site, O2- is bonded to three Mg2+ and one Sn4+ atom to form distorted OMg3Sn tetrahedra that share corners with three OMg4Sn square pyramids, corners with three equivalent OMg3Sn tetrahedra, and an edgeedge with one OMg4Sn square pyramid. In the fifteenth O2- site, O2- is bonded to four Mg2+ and one Sn4+ atom to form OMg4Sn square pyramids that share corners with two equivalent OMg4Sn square pyramids, corners with three OMg3Sn tetrahedra, edges with three OMg4Sn square pyramids, and an edgeedge with one OMg3Sn tetrahedra. In the sixteenth O2- site, O2- is bonded to four Mg2+ and one Sn4+ atom to form OMg4Sn square pyramids that share corners with two equivalent OMg4Sn square pyramids, corners with three OMg3Sn tetrahedra, edges with three OMg4Sn square pyramids, and an edgeedge with one OMg3Sn tetrahedra. In the seventeenth O2- site, O2- is bonded to three Mg2+ and one Sn4+ atom to form distorted OMg3Sn tetrahedra that share corners with three OMg4Sn square pyramids, corners with three equivalent OMg3Sn tetrahedra, and an edgeedge with one OMg4Sn square pyramid. In the eighteenth O2- site, O2- is bonded to three Mg2+ and one Sn4+ atom to form distorted OMg3Sn tetrahedra that share corners with three OMg4Sn square pyramids, corners with three equivalent OMg3Sn tetrahedra, and an edgeedge with one OMg4Sn square pyramid. In the nineteenth O2- site, O2- is bonded to four Mg2+ and one Sn4+ atom to form OMg4Sn square pyramids that share corners with two equivalent OMg4Sn square pyramids, corners with three OMg3Sn tetrahedra, edges with three OMg4Sn square pyramids, and an edgeedge with one OMg3Sn tetrahedra. In the twentieth O2- site, O2- is bonded to four Mg2+ and one Sn4+ atom to form OMg4Sn square pyramids that share corners with two equivalent OMg4Sn square pyramids, corners with three OMg3Sn tetrahedra, edges with three OMg4Sn square pyramids, and an edgeedge with one OMg3Sn tetrahedra.