Materials Data on Mg(SbO2)2 by Materials Project

Abstract

MgSb2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mg–O bond distances ranging from 1.96–2.14 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 2.02–2.40 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.98–2.49 Å. In the fourth 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 2.01–2.78 Å. In the fifth Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.01 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted corner-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.58 Å. There are twelve inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.07 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.07 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.04 Å. In the fourth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.94–2.56 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.03 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.12 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.02 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.73 Å. In the ninth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.06 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.02 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.11 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and one Sb3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Sb3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one Sb3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Sb3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Sb3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Sb3+ atoms.