Materials Data on NdY3(Mo4O15)2 by Materials Project

Abstract

NdY3(Mo4O15)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nd3+ is bonded to seven O2- atoms to form NdO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.36–2.45 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form YO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.29–2.39 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form YO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.29–2.39 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form YO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.28–2.41 Å. There are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid and corners with three YO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid and corners with three YO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid and corners with three YO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid and corners with three YO7 pentagonal bipyramids. There is three shorter (1.79 Å) and one longer (1.81 Å) Mo–O bond length. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share a cornercorner with one YO7 pentagonal bipyramid, corners with two equivalent NdO7 pentagonal bipyramids, and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.91 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid, corners with two equivalent YO7 pentagonal bipyramids, and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.90 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three YO7 pentagonal bipyramids and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.91 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three YO7 pentagonal bipyramids and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.91 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd3+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms.