Materials Data on Ti5Sb5O17 by Materials Project

Abstract

Ti5Sb5O17 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.42 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.46 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.47 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.45 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.47 Å. There are five inequivalent Sb3+ sites. In the first 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 2.11–2.21 Å. In the second 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 2.05–2.77 Å. In the third 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 2.07–2.52 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 2.08–2.22 Å. In the fifth 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 2.05–2.50 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti+3.80+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.80+ and one Sb3+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti+3.80+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti+3.80+ and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.80+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti+3.80+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti+3.80+ and two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti+3.80+ and one Sb3+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti+3.80+ and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti+3.80+ and two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.80+ and one Sb3+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ti+3.80+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti+3.80+ and two Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti+3.80+ and one Sb3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ti+3.80+ and two Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti+3.80+ and one Sb3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti+3.80+ and one Sb3+ atom.