Materials Data on LiNbCo3(PO4)6 by Materials Project

Abstract

(LiNbCo3P6O23)2O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one water molecule and one LiNbCo3P6O23 framework. In the LiNbCo3P6O23 framework, Li1+ is bonded in a 6-coordinate geometry to two Co4+ and four O2- atoms. There are one shorter (2.09 Å) and one longer (2.22 Å) Li–Co bond lengths. There are a spread of Li–O bond distances ranging from 2.14–2.32 Å. Nb5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.02–2.09 Å. There are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.96–2.03 Å. In the second Co4+ site, Co4+ is bonded in a 2-coordinate geometry to one Li1+ and two O2- atoms. There is one shorter (1.42 Å) and one longer (1.55 Å) Co–O bond length. In the third Co4+ site, Co4+ is bonded in a distorted linear geometry to one Li1+ and two O2- atoms. There is one shorter (1.34 Å) and one longer (1.56 Å) Co–O bond length. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.25–2.34 Å. In the second P5+ site, P5+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.15–2.33 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 1.55–2.22 Å. In the fourth P5+ site, P5+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.59–2.54 Å. In the fifth P5+ site, P5+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.23–2.37 Å. In the sixth P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.18–2.34 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Co4+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 1.77 Å. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one P5+ and one O2- atom. The O–O bond length is 1.96 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Co4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Co4+ and one O2- atom. The O–O bond length is 2.00 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two P5+ and two O2- atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+, one P5+, and one O2- atom. The O–O bond length is 2.64 Å. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Co4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Co4+, one P5+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two P5+ and three O2- atoms. There are one shorter (1.96 Å) and one longer (2.43 Å) O–O bond lengths. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one O2- atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+, one P5+, and one O2- atom.