Materials Data on Te4P2O13 by Materials Project
Te4P2O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TeO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.14 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.79 Å. In the third Te4+ site, Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.94–2.45 Å. In the fourth Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.94 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms.