Materials Data on Mn(BO2)2 by Materials Project

Abstract

Mn(BO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.74 Å. In the second Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.55 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and two B3+ atoms.