DOI: 10.17188/1693014
title: Materials Data on La2Mo4O15 by Materials Project

description: La2Mo4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first 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 2.39–2.78 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 2.42–3.00 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.64 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 2.39–3.13 Å. In the fifth 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 2.46–2.85 Å. In the sixth 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 2.49–2.72 Å. There are twelve inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one MoO4 tetrahedra and a cornercorner with one MoO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.79–2.19 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the third Mo6+ site, Mo6+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one MoO4 tetrahedra and a cornercorner with one MoO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.76–2.17 Å. In the fourth Mo6+ site, Mo6+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one MoO4 tetrahedra and a cornercorner with one MoO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.76–2.13 Å. In the fifth Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–1.96 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.76–1.81 Å. In the eighth Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share a cornercorner with one MoO4 tetrahedra and a cornercorner with one MoO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.77–2.23 Å. In the ninth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the tenth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.90 Å. In the eleventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the twelfth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one Mo6+ atom. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the thirty-sixth O2- site, O2- is bonded in a single-bond geometry to one La3+ and one Mo6+ atom. In the thirty-seventh O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Mo6+ atom. In the thirty-ninth O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Mo6+ atom. In the forty-first O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the forty-third O2- site, O2- is bonded in a linear geometry to one La3+ and two Mo6+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Mo6+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom.