Materials Data on La3Si(Mo2O7)2 by Materials Project

Abstract

La3Mo4SiO14 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three 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 2.51–2.86 Å. In the second 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 2.43–2.92 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 2.41–2.77 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 a cornercorner with one SiO4 tetrahedra and edges with two MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.00–2.17 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 52–53°. There are a spread of Mo–O bond distances ranging from 2.09–2.18 Å. In the third 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 43–45°. There are a spread of Mo–O bond distances ranging from 1.99–2.16 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 43–53°. There are a spread of Mo–O bond distances ranging from 1.97–2.10 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 13–59°. 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 to one La3+ and three Mo+3.75+ atoms to form distorted edge-sharing OLaMo3 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Mo+3.75+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Mo+3.75+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Mo+3.75+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+3.75+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+3.75+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mo+3.75+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mo+3.75+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Mo+3.75+ atoms. In the eleventh O2- site, O2- is bonded to two La3+ and two Mo+3.75+ atoms to form distorted OLa2Mo2 trigonal pyramids that share a cornercorner with one OLa2Mo2 trigonal pyramid and edges with two OLaMo3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two La3+ and two Mo+3.75+ atoms to form a mixture of distorted edge and corner-sharing OLa2Mo2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one Mo+3.75+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.75+ atoms.