Materials Data on Li14Ni9(P2O7)8 by Materials Project

Abstract

Li14Ni9(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 1.98–2.12 Å. In the second Li site, Li is bonded in a distorted bent 150 degrees geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.27–2.16 Å. In the third 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 2.25–2.56 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 1.31–2.12 Å. In the fifth Li site, Li is bonded in a 1-coordinate geometry to one P and four O atoms. The Li–P bond length is 2.26 Å. There are a spread of Li–O bond distances ranging from 1.95–2.53 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 2.26–2.53 Å. In the seventh Li site, Li is bonded in a 1-coordinate geometry to one P and four O atoms. The Li–P bond length is 2.01 Å. There are a spread of Li–O bond distances ranging from 1.77–2.40 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted linear geometry to three O atoms. There are a spread of Ni–O bond distances ranging from 1.44–2.29 Å. In the second Ni site, Ni is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 2.23–2.52 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (2.12 Å) and one longer (2.26 Å) Ni–O bond lengths. In the fourth Ni site, Ni is bonded in a distorted linear geometry to three O atoms. There are a spread of Ni–O bond distances ranging from 1.42–2.31 Å. In the fifth Ni site, Ni is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ni–O bond distances ranging from 2.17–2.56 Å. There are eight inequivalent P sites. In the first P site, P is bonded in a distorted single-bond geometry to three O atoms. There are a spread of P–O bond distances ranging from 0.96–2.30 Å. In the second P site, P is bonded in a 3-coordinate geometry to one Li and three O atoms. There are a spread of P–O bond distances ranging from 1.38–1.63 Å. In the third P site, P is bonded in a distorted single-bond geometry to three O atoms. There are a spread of P–O bond distances ranging from 0.97–2.29 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 1.12–2.32 Å. In the fifth 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 1.24–2.00 Å. In the sixth P site, P is bonded in a 3-coordinate geometry to one Li and three O atoms. There are a spread of P–O bond distances ranging from 1.38–1.55 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 1.12–2.33 Å. In the eighth P site, P is bonded in a distorted water-like geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.28–2.01 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Li atom. In the second O site, O is bonded in a 3-coordinate geometry to one Li, one Ni, and one P atom. In the third O site, O is bonded in a single-bond geometry to one Ni 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 distorted single-bond geometry to two Ni atoms. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a water-like geometry to one Li and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Ni and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Li and one P atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Ni, 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 Ni atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Ni, 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 tetrahedral geometry to two Li, one Ni, and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Li, one Ni, and one P atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Li, two Ni, and one P atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one P atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to two Li 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 trigonal non-coplanar geometry to one Li, one Ni, and one P atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one Li, one Ni, and one P atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two Li, one Ni, and one P atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Li and one P atom. In the twenty-fifth O site, O is bonded in an L-shaped 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 Ni atoms. In the twenty-eighth O site, O is bonded in a single-bond geometry to one P atom.