Materials Data on Li2V3P4H4O19 by Materials Project

Abstract

Li2V3P4H4O19 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.30 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.47 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–40°. There are a spread of V–O bond distances ranging from 1.71–2.08 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of V–O bond distances ranging from 1.73–2.08 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–41°. There are a spread of V–O bond distances ranging from 1.71–2.05 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–58°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.