Materials Data on Mg3Te4O11 by Materials Project

Abstract

Mg3Te4O11 is Antimony trioxide-derived structured and 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 five O2- atoms to form a mixture of distorted edge and corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.03–2.17 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 2.03–2.48 Å. In the fifth 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 2.03–2.17 Å. In the sixth 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 2.03–2.47 Å. There are eight inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.77 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.81 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.83 Å. In the fourth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.76 Å. In the fifth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.19 Å. In the sixth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.76 Å. In the seventh Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.19 Å. In the eighth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.75 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Te4+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Te4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two Te4+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Te4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Te4+ atoms.