Materials Data on La2BiO5 by Materials Project

Abstract

La2BiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.21–2.78 Å. In the second La+2.50+ site, La+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.67 Å. In the third La+2.50+ site, La+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.24–2.73 Å. In the fourth La+2.50+ site, La+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.29–3.03 Å. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.25 Å. In the second Bi5+ site, Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.63 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three La+2.50+ and one Bi5+ atom to form a mixture of corner and edge-sharing OLa3Bi tetrahedra. In the second O2- site, O2- is bonded to three La+2.50+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OLa3Bi tetrahedra. In the third O2- site, O2- is bonded to three La+2.50+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OLa3Bi tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La+2.50+ and one Bi5+ atom. In the fifth O2- site, O2- is bonded to three La+2.50+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OLa3Bi tetrahedra. In the sixth O2- site, O2- is bonded to three La+2.50+ and one Bi5+ atom to form a mixture of corner and edge-sharing OLa3Bi tetrahedra. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two La+2.50+ and one Bi5+ atom. In the eighth O2- site, O2- is bonded to three La+2.50+ and one Bi5+ atom to form a mixture of corner and edge-sharing OLa3Bi tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La+2.50+ and one Bi5+ atom. In the tenth O2- site, O2- is bonded to two La+2.50+ and two Bi5+ atoms to form a mixture of corner and edge-sharing OLa2Bi2 tetrahedra.