Materials Data on Na3LiSbP2O9 by Materials Project
Na3LiSbP2O9 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first 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 2.37–3.01 Å. In the second 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 2.35–2.75 Å. In the third 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 2.19–2.72 Å. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.61 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sb–O bond distances ranging from 2.07–2.26 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Li1+, and one P+4.50+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Li1+, and one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Li1+, one Sb5+, and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, one Sb5+, and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sb5+, and one P+4.50+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sb5+, and one P+4.50+ atom.