Materials Data on Ti2Sb2O7 by Materials Project

Abstract

Ti2Sb2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.44 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.86–2.46 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.39 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.50 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.74 Å. In the third Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.55 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.26 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Sb3+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+ and two equivalent Sb3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Sb3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Sb3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Sb3+ atom.