Materials Data on Nb3SiO10 by Materials Project

Abstract

Nb3SiO10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and an edgeedge with one SiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Nb–O bond distances ranging from 1.87–2.15 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.58 Å. In the third Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with four equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–55°. There are a spread of Nb–O bond distances ranging from 1.85–2.24 Å. Si is bonded to six O atoms to form SiO6 octahedra that share corners with four equivalent NbO6 octahedra and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–48°. There are a spread of Si–O bond distances ranging from 1.76–1.87 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Nb and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Nb atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Nb and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Nb and one Si atom.