DOI: 10.17188/1263953
title: Materials Data on Mn4P7O24 by Materials Project

description: (Mn4(PO3)7)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of six water molecules and one Mn4(PO3)7 ribbon oriented in the (1, 2, 1) direction. In the Mn4(PO3)7 ribbon, there are four inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.06–1.94 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.09–2.07 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.35–1.96 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.24–2.49 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 1.33–1.89 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 1.35–2.13 Å. In the third P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.18–2.36 Å. In the fourth P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.22–2.31 Å. 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 1.62–2.36 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 1.39–2.32 Å. In the seventh 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 1.40–1.99 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn+3.25+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.25+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one O2- atom. The O–O bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.25+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ and one O2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+3.25+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn+3.25+ and 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 1.46 Å. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mn+3.25+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+3.25+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+3.25+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn+3.25+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted L-shaped geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+3.25+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn+3.25+, one P5+, and one O2- atom. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mn+3.25+ and one P5+ 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 bent 150 degrees geometry to one Mn+3.25+ and one P5+ atom.