DOI: 10.17188/1282300
title: Materials Data on LiSn(PO3)3 by Materials Project

description: (LiSnP3O8)2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four water molecules and one LiSnP3O8 cluster. In the LiSnP3O8 cluster, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two P5+ and three O2- atoms. There is one shorter (1.84 Å) and one longer (2.03 Å) Li–P bond length. There are a spread of Li–O bond distances ranging from 1.56–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.85 Å) Li–O bond length. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted single-bond geometry to one O2- atom. The Sn–O bond length is 1.67 Å. In the second Sn2+ site, Sn2+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.96 Å) and one longer (2.67 Å) Sn–O bond lengths. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.26–1.92 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to one Li1+ and three O2- atoms. There is two shorter (1.27 Å) and one longer (1.78 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.79 Å) P–O bond length. In the fourth 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 1.79–2.31 Å. In the fifth P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.16–2.16 Å. In the sixth P5+ site, P5+ is bonded in a 2-coordinate geometry to one Li1+ and two O2- atoms. There is one shorter (1.16 Å) and one longer (1.65 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one O2- atom. The O–O bond length is 1.60 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+, one P5+, and one O2- atom. The O–O bond length is 1.54 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Li1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one O2- atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn2+ and one P5+ atom.