Materials Data on Li14Mn9(P2O7)8 by Materials Project

Abstract

Li14Mn9(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 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.30–2.60 Å. In the second Li site, Li is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.32–2.59 Å. In the third 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 1.32–2.05 Å. In the fourth Li site, Li is bonded in a 1-coordinate geometry to one P and four O atoms. The Li–P bond length is 2.40 Å. There are a spread of Li–O bond distances ranging from 1.84–2.40 Å. In the fifth Li site, Li is bonded in a 5-coordinate geometry to one P and four O atoms. The Li–P bond length is 2.28 Å. There are a spread of Li–O bond distances ranging from 1.96–2.39 Å. In the sixth 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 1.89–2.10 Å. In the seventh 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 1.33–2.04 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Mn–O bond distances ranging from 1.47–2.35 Å. In the second Mn site, Mn is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.50 Å. In the third Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.28–2.73 Å. In the fourth Mn site, Mn is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Mn–O bond distances ranging from 1.47–2.37 Å. In the fifth Mn site, Mn is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.44–2.63 Å. There are eight inequivalent P sites. In the first 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 1.40–1.49 Å. In the second 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 1.00–2.34 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 1.01–2.35 Å. In the fourth 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 1.12–2.37 Å. In the fifth P site, P is bonded in a distorted T-shaped geometry to one Li and three O atoms. There is two shorter (1.40 Å) and one longer (1.50 Å) P–O bond length. In the sixth 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 1.29–2.17 Å. In the seventh P site, P is bonded in a 2-coordinate geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.31–1.96 Å. In the eighth 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 1.15–2.38 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Li and one Mn atom. In the second O site, O is bonded in a 1-coordinate geometry to one Mn and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to one Li and two P atoms. In the fourth O site, O is bonded in a water-like geometry to one Li and one P atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Li and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Li and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one Mn and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Li, one Mn, and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Mn and one P atom. In the tenth O site, O is bonded in a water-like 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 atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Mn atoms. In the thirteenth O site, O is bonded in a distorted see-saw-like geometry to one Li, two Mn, 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 single-bond geometry to one Mn and one P atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Mn, and one P atom. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Mn, and one P atom. In the eighteenth O site, O is bonded in a single-bond geometry to one P atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to two Li, one Mn, and one P atom. In the twentieth O site, O is bonded in a single-bond geometry to one P atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to two Mn and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to three Li and one P atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two Li, one Mn, 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 distorted tetrahedral geometry to two Li, one Mn, and one P atom. In the twenty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Mn, and one P atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Li and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Mn, and one P atom.