DOI: 10.17188/1303275
title: Materials Data on Li5Mn3Bi2(PO4)6 by Materials Project

description: Li5Mn3Bi2(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.60 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.63 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.18 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.17 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.24 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.27 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.01–2.27 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.36 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.47 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.52 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 17–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+2.33+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn+2.33+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mn+2.33+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn+2.33+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+2.33+, one Bi3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Mn+2.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+2.33+, one Bi3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn+2.33+, one Bi3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn+2.33+, one Bi3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn+2.33+, one Bi3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Bi3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom.