Materials Data on Tl6V7P5O31 by Materials Project
V7Tl6P5O31 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent V+4.43+ sites. In the first V+4.43+ site, V+4.43+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO4 tetrahedra, corners with two PO4 tetrahedra, and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. In the second V+4.43+ site, V+4.43+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of V–O bond distances ranging from 1.70–2.20 Å. In the third V+4.43+ site, V+4.43+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of V–O bond distances ranging from 1.70–2.19 Å. In the fourth V+4.43+ site, V+4.43+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.03 Å. In the fifth V+4.43+ site, V+4.43+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–1.86 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.86–3.42 Å. In the second Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.59 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.89–3.43 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.83–3.07 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–47°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–46°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V+4.43+, two Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.43+ and three Tl1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one V+4.43+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two V+4.43+ and three Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V+4.43+ and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Tl1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.43+, one Tl1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V+4.43+, one Tl1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.43+ and two Tl1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one V+4.43+, two Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.43+, two Tl1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.43+, one Tl1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one V+4.43+, two Tl1+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.43+, two Tl1+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.43+ and three Tl1+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two V+4.43+ and one Tl1+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.43+ and one Tl1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.43+, one Tl1+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.43+, three Tl1+, and one P5+ atom.