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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3P3(WO6)2 by Materials Project

Li3P3(WO6)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two WO6 octahedra, corners with four equivalent PO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Li–O bond distances ranging from 1.96–2.27 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent PO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three equivalent LiO4 trigonal pyramids. There are three shorter (2.17 Å) and three longer (2.18 Å) W–O bond lengths. In the second W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent PO4 tetrahedra and corners with three equivalent LiO4 trigonal pyramids. There are three shorter (2.13 Å) and three longer (2.20 Å) W–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra and corners with four equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–52°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one W3+, and one P5+ atom to form distorted corner-sharing OLi2PW tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one W3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3P3(WO6)2 by Materials Project

Li3P3(WO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.24 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 1.97–2.64 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two equivalent WO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of W–O bond distances ranging from 2.10–2.21 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of W–O bond distances ranging from 2.12–2.22 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 four WO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–43°. There is one shorter (1.52 Å) and three 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 four WO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 16–48°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–48°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one W3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one W3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one W3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one W3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one W3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W3+, and one P5+ atom.

36 MATERIALS SCIENCE↗