Materials Data on Nd3Si(Mo2O7)2 by Materials Project

Abstract

Nd3Si(Mo2O7)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first 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 2.37–2.79 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.77 Å. In the third 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 2.44–2.75 Å. There are four inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Mo–O bond distances ranging from 1.99–2.13 Å. In the second Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mo–O bond distances ranging from 2.07–2.19 Å. In the third Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one SiO4 tetrahedra and edges with two MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.99–2.18 Å. In the fourth Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mo–O bond distances ranging from 1.96–2.12 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 17–58°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two equivalent Mo+3.75+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and two equivalent Mo+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+, one Mo+3.75+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+, one Mo+3.75+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+, one Mo+3.75+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to one Nd3+ and three Mo+3.75+ atoms to form distorted edge-sharing ONdMo3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Mo+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.75+ atoms. In the ninth O2- site, O2- is bonded to two Nd3+ and two Mo+3.75+ atoms to form a mixture of distorted edge and corner-sharing ONd2Mo2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Nd3+ and two Mo+3.75+ atoms to form a mixture of distorted edge and corner-sharing ONd2Mo2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Mo+3.75+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Mo+3.75+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Nd3+ and three Mo+3.75+ atoms.