Materials Data on LiCo3Sb(PO4)6 by Materials Project

Abstract

LiCo3Sb(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.29–2.75 Å. There are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.65–1.95 Å. In the second Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.04–2.59 Å. In the third Co4+ site, Co4+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.27 Å) Co–O bond length. Sb5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.75–2.05 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted water-like geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–2.50 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.40 Å) and two longer (1.53 Å) P–O bond length. 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 1.46–2.47 Å. In the fourth 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 1.52–2.35 Å. In the fifth P5+ site, P5+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of P–O bond distances ranging from 1.48–2.49 Å. In the sixth P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.57–2.53 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one O2- atom. The O–O bond length is 2.80 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Co4+, three P5+, and one O2- atom. The O–O bond length is 1.94 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Co4+, two P5+, and one O2- atom. The O–O bond length is 2.21 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+, one P5+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one O2- atom. The O–O bond length is 2.96 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Co4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Co4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Co4+ and one O2- atom. The O–O bond length is 2.71 Å. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and seven O2- atoms. There are a spread of O–O bond distances ranging from 2.35–2.97 Å. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Li1+, one P5+, and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 1.62 Å. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+, two P5+, and two O2- atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one Sb5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Co4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Co4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and two O2- atoms.