Materials Data on Li2SnP2O7 by Materials Project

Abstract

Li2SnP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Sn2+ and two O2- atoms. The Li–Sn bond length is 2.16 Å. There is one shorter (1.87 Å) and one longer (1.93 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.22–2.61 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.48 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.61–1.92 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.46 Å) and one longer (2.26 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.62 Å. In the seventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.27–2.58 Å. In the eighth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Sn2+ and two O2- atoms. The Li–Sn bond length is 2.34 Å. There is one shorter (1.51 Å) and one longer (2.03 Å) Li–O bond length. There are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to one Li1+ and three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.47 Å. In the second Sn2+ site, Sn2+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.70 Å) and one longer (2.40 Å) Sn–O bond lengths. In the third Sn2+ site, Sn2+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 1.93–2.72 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 1-coordinate geometry to one Li1+ and three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.03–2.73 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.17–2.06 Å. In the second 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 1.51–1.95 Å. In the third P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.03–2.01 Å. In the fourth P5+ site, P5+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.28–2.40 Å. In the fifth 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 1.15–2.34 Å. In the sixth P5+ site, P5+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.54 Å) P–O bond length. In the seventh 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 1.45–2.04 Å. In the eighth P5+ site, P5+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.17–2.06 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Sn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. 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 distorted single-bond geometry to one Li1+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one Sn2+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom.