DOI: 10.17188/1305117
title: Materials Data on Li3V2P4(HO8)2 by Materials Project

description: Li3V2P4(HO8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.40 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.20 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.41 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.23 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.31 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.30 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.37 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.20 Å. There are six inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.09 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.97–2.09 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.96–2.10 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.09 Å. In the fifth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–2.08 Å. In the sixth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.97–2.10 Å. There are twelve 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 21–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 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 23–51°. There are a spread of P–O bond distances ranging from 1.52–1.57 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 23–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 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 23–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth 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 19–48°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the sixth 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 17–47°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the seventh 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 23–51°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eighth 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 23–51°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. In the ninth 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 22–49°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the tenth 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 19–51°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the eleventh 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 22–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the twelfth 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 23–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.33 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.33 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.36 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to one V+3.50+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one