Materials Data on Li14V9(P2O7)8 by Materials Project

Abstract

Li14V9(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 1.88–2.10 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to three O atoms. There is two shorter (1.37 Å) and one longer (2.08 Å) Li–O bond length. In the third Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.38–2.59 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 1.41–2.06 Å. In the fifth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.37–2.59 Å. In the sixth Li site, Li is bonded in a 5-coordinate geometry to one P and four O atoms. The Li–P bond length is 2.34 Å. There are a spread of Li–O bond distances ranging from 1.86–2.46 Å. In the seventh Li site, Li is bonded in a 5-coordinate geometry to one P and four O atoms. The Li–P bond length is 2.27 Å. There are a spread of Li–O bond distances ranging from 1.99–2.45 Å. There are five inequivalent V sites. In the first V site, V is bonded in a distorted linear geometry to three O atoms. There are a spread of V–O bond distances ranging from 1.55–2.45 Å. In the second V site, V is bonded in a distorted octahedral geometry to six O atoms. There are a spread of V–O bond distances ranging from 2.41–2.54 Å. In the third V site, V is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (2.17 Å) and one longer (2.33 Å) V–O bond lengths. In the fourth V site, V is bonded in a distorted linear geometry to three O atoms. There are a spread of V–O bond distances ranging from 1.53–2.46 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 2.24–2.65 Å. There are eight inequivalent P sites. In the first P site, P is bonded in a 1-coordinate geometry to three O atoms. There are a spread of P–O bond distances ranging from 0.97–2.32 Å. In the second P site, P is bonded in a distorted T-shaped geometry to one Li and three O atoms. There are a spread of P–O bond distances ranging from 1.38–1.51 Å. In the third P site, P is bonded in a 1-coordinate geometry to three O atoms. There are a spread of P–O bond distances ranging from 0.98–2.32 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 1.28–2.19 Å. In the fifth 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 1.12–2.36 Å. In the sixth P site, P is bonded in a distorted T-shaped geometry to one Li and three O atoms. There are a spread of P–O bond distances ranging from 1.38–1.51 Å. In the seventh 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 1.14–2.38 Å. In the eighth P site, P is bonded in a distorted water-like geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.30–2.19 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Li atom. In the second O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one P atom. In the third O site, O is bonded in a single-bond geometry to one V and 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 1-coordinate geometry to two V and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one Li and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one V and one P atom. In the eighth O site, O is bonded in a water-like geometry to one Li and one P atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Li and one P atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to one Li, one V, and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Li and one V atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one P atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Li and one P atom. In the fifteenth O site, O is bonded in a distorted see-saw-like geometry to one Li, two V, and one P atom. In the sixteenth O site, O is bonded in a tetrahedral geometry to two Li, one V, and one P atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to two Li, one V, and one P atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one V and one P atom. In the nineteenth O site, O is bonded in a 1-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 V, and one P atom. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one V, and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to one P atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two Li, one V, and one P atom. In the twenty-fourth O site, O is bonded in a 1-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 single-bond geometry to two V and one P atom. In the twenty-eighth O site, O is bonded in a single-bond geometry to one Li and one P atom.