Materials Data on LiSn2(PO4)3 by Materials Project

Abstract

LiSn2P3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.67 Å) and one longer (2.00 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.61–2.35 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 1.81–2.48 Å. In the second Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 1.83–2.48 Å. In the third Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 1.61–2.11 Å. In the fourth Sn4+ site, Sn4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 1.59–2.18 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.46–2.02 Å. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.36–2.00 Å. In the third P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.32–1.89 Å. In the fourth P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.31–2.01 Å. In the fifth P5+ site, P5+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.44–2.01 Å. In the sixth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.29–1.90 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the thirteenth O2- site, O2- is bonded in an L-shaped geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Sn4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sn4+, and one P5+ atom.