DOI: 10.17188/1270869
title: Materials Data on Na5Li(PO4)2 by Materials Project

description: Na5Li(PO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one NaO6 octahedra, corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 101°. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO4 tetrahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent PO4 tetrahedra, and a faceface with one NaO5 square pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Na–O bond distances ranging from 2.34–2.50 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.82 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.77 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.76 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.84 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.75 Å. In the ninth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.84 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with two LiO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Na–O bond distances ranging from 2.35–2.50 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Li–O bond distances ranging from 1.93–1.96 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Li–O bond distances ranging from 1.94–1.97 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 four NaO6 octahedra, a cornercorner with one NaO5 square pyramid, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–71°. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with two LiO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There is one shorter (1.55 Å) and three 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 corners with two equivalent NaO5 square pyramids, corners with two LiO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO5 square pyramid and corners with two LiO4 tetrahedra. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, two Li1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom.