Materials Data on La4V5(Si2O11)2 by Materials Project

Abstract

La4V5(Si2O11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.76 Å. In the second 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 2.48–2.74 Å. There are four inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SiO4 tetrahedra. There are two shorter (1.98 Å) and four longer (2.12 Å) V–O bond lengths. In the second V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of V–O bond distances ranging from 2.00–2.08 Å. In the third V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.02 Å) and four longer (2.06 Å) V–O bond lengths. In the fourth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (1.99 Å) and two longer (2.01 Å) V–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one V+3.20+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and three V+3.20+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three V+3.20+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two V+3.20+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one V+3.20+, and one Si4+ atom.