DOI: 10.17188/1283895
title: Materials Data on Li3Bi3P8O29 by Materials Project

description: Li3Bi3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first 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 1.91–2.39 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 1.85–2.43 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one BiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.85–2.41 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.84 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one BiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.88–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Li–O bond distances ranging from 1.81–2.32 Å. There are six inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.16–2.23 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.25 Å. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.15–2.23 Å. In the fourth Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.16–2.27 Å. In the fifth Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.16–2.24 Å. In the sixth Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.22 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BiO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BiO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi5+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi5+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi5+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi5+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi5+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi5+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi5+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi5+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a disto