Materials Data on LiCoP2O7 by Materials Project

Abstract

LiCoP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.47–2.22 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.60 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.40–2.60 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.60–2.34 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.54–1.87 Å. In the second Co3+ site, Co3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Co–O bond distances ranging from 2.11–2.68 Å. In the third Co3+ site, Co3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Co–O bond distances ranging from 2.00–2.61 Å. In the fourth Co3+ site, Co3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.49–1.82 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.49–2.14 Å. In the second P5+ site, P5+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.11–2.14 Å. In the third P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.44–2.08 Å. In the fourth P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.31–1.58 Å. In the fifth P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.32–1.59 Å. In the sixth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.46–2.12 Å. In the seventh P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.08–1.82 Å. In the eighth P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.31–2.25 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Co3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Co3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Li1+, one Co3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Co3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two Co3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Co3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to two Co3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Co3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Li1+, one Co3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Co3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one Co3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Co3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.