Materials Data on Li14Sn9(P2O7)8 by Materials Project

Abstract

Li14Sn9(P2O7)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.40–2.25 Å. In the third Li site, Li is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.30–2.48 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.36–2.42 Å. In the fifth Li site, Li is bonded in a 2-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.30–2.62 Å. In the sixth Li site, Li is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.47–2.22 Å. In the seventh Li site, Li is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.56–2.22 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Sn–O bond distances ranging from 1.91–2.46 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four O atoms. There are two shorter (2.61 Å) and two longer (2.69 Å) Sn–O bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.08 Å) and one longer (2.33 Å) Sn–O bond lengths. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Sn–O bond distances ranging from 1.83–2.60 Å. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Sn–O bond distances ranging from 2.38–2.60 Å. There are eight inequivalent P sites. In the first P site, P is bonded in a 1-coordinate geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.12–2.45 Å. In the second P site, P is bonded in a 3-coordinate geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.17–1.64 Å. In the third P site, P is bonded in a 1-coordinate geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.13–2.44 Å. In the fourth P site, P is bonded in a 2-coordinate geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.25–2.29 Å. In the fifth P site, P is bonded in a distorted single-bond geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.14–2.44 Å. In the sixth P site, P is bonded in a 3-coordinate geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.32–1.51 Å. In the seventh P site, P is bonded in a 4-coordinate geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.22–2.43 Å. In the eighth P site, P is bonded in a 2-coordinate geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.27–2.24 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Li and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Li, one Sn, and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Li and two P atoms. In the fifth O site, O is bonded in a distorted water-like geometry to one Sn and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Li and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one Sn and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the ninth O site, O is bonded in a water-like geometry to one Li and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Li and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two P and one O atom. The O–O bond length is 1.68 Å. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Li and one P atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Sn, and one P atom. In the fourteenth O site, O is bonded in an L-shaped geometry to one Li and one P atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Li, two Sn, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Sn, and one P atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Li, one Sn, and one P atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Sn and one P atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to three Li and one P atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to one Li, one Sn, and one P atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to one Li, one Sn, one P, and one O atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to one Sn and one P atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to one Li, one Sn, and one P atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to three Li and one P atom. In the twenty-fifth O site, O is bonded in a water-like geometry to one Li and one P atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one P atom. In the twenty-seventh O site, O is bonded in a distorted water-like geometry to one Sn and one P atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one Li and one P atom.