Materials Data on Nd4Ti3Co2(Si2O11)2 by Materials Project

Abstract

Nd4Ti3Co2(Si2O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.67 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.72 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ti–O bond distances ranging from 1.89–2.02 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Co–O bond distances ranging from 2.05–2.12 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.05–2.27 Å. 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 CoO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. 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 a cornercorner with one CoO6 octahedra, corners with two equivalent TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Ti4+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+, one Co2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Ti4+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two equivalent Ti4+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Co2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Co2+, and one Si4+ atom.