Materials Data on LiBi4P7O24 by Materials Project
Li2O2(Bi4P7O20)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two lithium hydroxide molecules; two water molecules; two water water molecules; and one Bi4P7O20 ribbon oriented in the (1, 2, 1) direction. In the Bi4P7O20 ribbon, there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.62 Å) Bi–O bond length. In the second Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 1.33–2.32 Å. In the third Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 1.43–2.29 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 1.27–2.78 Å. There are seven 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 1.31–2.29 Å. In the second P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.23–2.14 Å. In the third P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.92–2.53 Å. In the fourth 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 1.25–2.34 Å. In the fifth P5+ site, P5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.56–1.74 Å. In the sixth 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 1.36–2.07 Å. In the seventh P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.93 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+, one P5+, and one O2- atom. The O–O bond length is 1.73 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+, two P5+, and one O2- atom. The O–O bond length is 1.68 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one O2- atom. The O–O bond length is 1.52 Å. In the eleventh O2- site, O2- is bonded in a water-like geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Bi3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in an L-shaped geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+, one P5+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a water-like geometry to one Bi3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+, one P5+, and one O2- atom.