Materials Data on La3MnO7 by Materials Project

Abstract

La3MnO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent La+2.33+ sites. In the first La+2.33+ site, La+2.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.68 Å. In the second La+2.33+ site, La+2.33+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–3.00 Å. In the third La+2.33+ site, La+2.33+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.50–3.05 Å. In the fourth La+2.33+ site, La+2.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.69 Å. In the fifth La+2.33+ site, La+2.33+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–3.01 Å. In the sixth La+2.33+ site, La+2.33+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.51–3.05 Å. There are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.83–2.13 Å. In the second Mn7+ site, Mn7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.83–2.13 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four La+2.33+ and one Mn7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four La+2.33+ and one Mn7+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five La+2.33+ and one Mn7+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four La+2.33+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four La+2.33+ and one Mn7+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four La+2.33+ and one Mn7+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to five La+2.33+ and one Mn7+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four La+2.33+ atoms.