Materials Data on La2Mo2O9 by Materials Project

Abstract

La2Mo2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.88 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.08 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.89 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.05 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.80–1.98 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.78 Å) and one longer (1.82 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.02 Å. In the fourth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two La3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two La3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two La3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Mo6+ atom.