Materials Data on Nd2Mo4O15 by Materials Project

Abstract

Nd2Mo4O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with six MoO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.35–2.56 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.79 Å. There are four 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. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NdO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.85 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent NdO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.40 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms. 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 linear geometry to one Nd3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Nd3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Mo6+ atom.