Materials Data on La2Mn(SeO)2 by Materials Project

Abstract

La2Mn(SeO)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.11 Å) and two longer (3.28 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.35–2.39 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.16 Å) and two longer (3.35 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.34–2.39 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are a spread of La–Se bond distances ranging from 3.25–3.51 Å. There are a spread of La–O bond distances ranging from 2.39–2.47 Å. In the fourth La3+ site, La3+ is bonded in a 4-coordinate geometry to two equivalent Se2- and four O2- atoms. There are one shorter (3.50 Å) and one longer (3.53 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.37–2.42 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Se2- atoms to form corner-sharing MnSe4 trigonal pyramids. There are a spread of Mn–Se bond distances ranging from 2.59–2.69 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are a spread of Mn–Se bond distances ranging from 2.83–3.03 Å. Both Mn–O bond lengths are 2.05 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two La3+ and four Mn2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mn2+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to four La3+ and three Mn2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded to three La3+ and one Mn2+ atom to form a mixture of edge and corner-sharing OLa3Mn tetrahedra. In the fourth O2- site, O2- is bonded to three La3+ and one Mn2+ atom to form a mixture of edge and corner-sharing OLa3Mn tetrahedra.