Materials Data on VP3(HO)6 by Materials Project

Abstract

VP3(HO)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PH2O2 tetrahedra. There are a spread of V–O bond distances ranging from 2.02–2.06 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PH2O2 tetrahedra. There are a spread of V–O bond distances ranging from 2.03–2.06 Å. There are six inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded to two H+0.33+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.52 Å. In the second P+2.33+ site, P+2.33+ is bonded to two H+0.33+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. Both P–H bond lengths are 1.42 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the third P+2.33+ site, P+2.33+ is bonded to two H+0.33+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two VO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. Both P–O bond lengths are 1.53 Å. In the fourth P+2.33+ site, P+2.33+ is bonded to two H+0.33+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–48°. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. Both P–O bond lengths are 1.53 Å. In the fifth P+2.33+ site, P+2.33+ is bonded to two H+0.33+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. In the sixth P+2.33+ site, P+2.33+ is bonded to two H+0.33+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are twelve inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fourth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fifth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the sixth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the seventh H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the eighth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the ninth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the tenth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the eleventh H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the twelfth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P+2.33+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P+2.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P+2.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P+2.33+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P+2.33+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P+2.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P+2.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P+2.33+ atom.