DOI: 10.17188/1665744
title: Materials Data on LiMn4P7O24 by Materials Project

description: (LiMn4P7O23)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one LiMn4P7O23 framework. In the LiMn4P7O23 framework, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.07–2.10 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.21–2.02 Å. In the second Mn3+ site, Mn3+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.11–2.10 Å. In the third Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.27–1.97 Å. In the fourth Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.17–2.46 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.34–1.87 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 1.28–2.14 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 1.00–2.43 Å. In the fourth P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (2.35 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.61–2.38 Å. In the sixth 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 1.39–2.41 Å. In the seventh 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 1.37–2.01 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one O2- atom. The O–O bond length is 2.08 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one Mn3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one P5+ and three O2- atoms. There are one shorter (2.41 Å) and one longer (2.47 Å) O–O bond lengths. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Li1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one O2- atom. In the eighteenth O2- site, O2- is bonded in a distorted L-shaped geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a water-like geometry to one Mn3+ 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 2-coordinate geometry to one Mn3+ and one P5+ atom.