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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiNbCo3(PO4)6 by Materials Project

LiNbCo3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.07 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.01 Å) Nb–O bond length. There are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.07 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.99 Å) Co–O bond length. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (1.97 Å) Co–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There is three shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on LiNbCo3(PO4)6 by Materials Project

(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.

36 MATERIALS SCIENCE↗