Materials Data on Li5Co9(P2O7)8 by Materials Project

Abstract

Li5Co9(P2O7)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a distorted bent 120 degrees geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.80–2.62 Å. In the second 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 1.89–2.62 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to one Co, one P, and four O atoms. The Li–Co bond length is 1.84 Å. The Li–P bond length is 2.32 Å. There are a spread of Li–O bond distances ranging from 1.66–2.49 Å. In the fourth 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 1.95–2.40 Å. In the fifth 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 2.09–2.53 Å. There are nine inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Co–O bond distances ranging from 2.69–2.77 Å. In the second Co site, Co is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Co–O bond distances ranging from 1.76–2.08 Å. In the third Co site, Co is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Co–O bond distances ranging from 1.72–1.94 Å. In the fourth Co site, Co is bonded in a 7-coordinate geometry to six O atoms. There are a spread of Co–O bond distances ranging from 2.09–2.45 Å. In the fifth Co site, Co is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Co–O bond distances ranging from 2.14–2.55 Å. In the sixth Co site, Co is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Co–O bond distances ranging from 1.98–2.56 Å. In the seventh Co site, Co is bonded in a 5-coordinate geometry to one Li and four O atoms. There are a spread of Co–O bond distances ranging from 1.74–2.11 Å. In the eighth Co site, Co is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Co–O bond distances ranging from 1.76–2.19 Å. In the ninth Co site, Co is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Co–O bond distances ranging from 1.92–2.55 Å. There are sixteen inequivalent P sites. In the first P site, P is bonded in a distorted single-bond geometry to five O atoms. There are a spread of P–O bond distances ranging from 0.92–2.42 Å. In the second 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 0.90–1.83 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 1.18–2.40 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 1.13–2.30 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 0.91–1.89 Å. In the sixth 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 1.18–2.02 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 1.09–2.31 Å. In the eighth P site, P is bonded in a 2-coordinate geometry to one Li and four O atoms. There are a spread of P–O bond distances ranging from 1.22–2.41 Å. In the ninth 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 1.04–2.11 Å. In the tenth 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 0.92–1.97 Å. In the eleventh 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 1.06–2.28 Å. In the twelfth 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 1.10–2.25 Å. In the thirteenth 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 1.04–2.00 Å. In the fourteenth 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 1.12–2.15 Å. In the fifteenth 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 1.02–2.15 Å. In the sixteenth 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 1.15–2.44 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two P atoms. In the second O site, O is bonded in a single-bond geometry to one Co and one P atom. In the third O site, O is bonded in a single-bond geometry to one Li atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one P and one O atom. The O–O bond length is 1.95 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Co atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Co and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Co atom. In the ninth O site, O is bonded in a single-bond geometry to one Co and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Li, one Co, and one P atom. In the eleventh O site, O is bonded in a distorted L-shaped geometry to one Co and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one P and one O atom. The O–O bond length is 1.91 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Co atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to two Li, one P, and one O atom. The O–O bond length is 1.76 Å. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Co, one P, and one O atom. The O–O bond length is 1.79 Å. In the sixteenth O site, O is bonded in a water-like geometry to two P atoms. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one Co, one P, and one O atom. In the eighteenth O site, O is bonded in a single-bond geometry to one Co, one P, and one O atom. The O–O bond length is 1.86 Å. In the nineteenth O site, O is bonded in a single-bond geometry to one Co and one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Co, one P, and one O atom. In the twenty-first O site, O is bonded in a single-bond geometry to one Co and one P atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one Li, one Co, and one P atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to one Li, one Co, and one P atom. In the twenty-fourth O site, O is bonded in a water-like geometry to one Li and one P atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to two Li and one P atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one Co and one P atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Co and one P atom. In the twenty-eighth O site, O is bonded in a water-like geometry to two P atoms. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to one Co and one O atom. In the thirtieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Co and two P atoms. In the thirty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Co and two P atoms. In the thirty-second O site, O is bonded in a distorted single-bond geometry to one Co and one P atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to one Li, one Co, and two P atoms. In the thirty-fourth O site, O is bonded in a single-bond geometry to one Co and one P atom. In the thirty-fifth O site, O is bonded in a distorted single-bond geometry to one Co and one P atom. In the thirty-sixth O site, O is bonded in a distorted single-bond geometry to one Li, one Co, and one P atom. In the thirty-seventh O site, O is bonded in a 2-coordinate geometry to one Co and one P atom. In the thirty-eighth O site, O is bonded in a distorted single-bond geometry to one Co and one P atom. In the thirty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Co and one P atom. In the fortieth O site, O is bonded in a distorted T-shaped geometry to two Li and one P atom. In the forty-first O site, O is bonded in a 1-coordinate geometry to one Co and one P atom. In the forty-second O site, O is bonded in a 2-coordinate geometry to one P and one O atom. The O–O bond length is 1.92 Å. In the forty-third O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the forty-fourth O site, O is bonded in a single-bond geometry to one Co and one P atom. In the forty-fifth O site, O is bonded in a 2-coordinate geometry to one Co and one P atom. In the forty-sixth O site, O is bonded in a distorted single-bond geometry to one Co and one P atom. In the forty-seventh O site, O is bonded in a 2-coordinate geometry to two Co, one P, and one O atom. In the forty-eighth O site, O is bonded in a single-bond geometry to one Co and one O atom. In the forty-ninth O site, O is bonded in a 5-coordinate geometry to one Li, one Co, and one P atom. In the fiftieth O site, O is bonded in a 3-coordinate geometry to one Co and two P atoms. In the fifty-first O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the fifty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Co and one P atom. In the fifty-third O site, O is bonded in a 1-coordinate geometry to one Co, two P, and one O atom. In the fifty-fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifty-fifth O site, O is bonded in a water-like geometry to two P atoms. In the fifty-sixth O site, O is bonded in a distorted single-bond geometry to one Co and one P atom.