Materials Data on NbReSi by Materials Project

Abstract

NbReSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 11-coordinate geometry to six Re and five Si atoms. There are a spread of Nb–Re bond distances ranging from 2.80–2.89 Å. There are a spread of Nb–Si bond distances ranging from 2.67–2.99 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to six Re and five Si atoms. There are a spread of Nb–Re bond distances ranging from 2.93–3.21 Å. There are a spread of Nb–Si bond distances ranging from 2.65–2.70 Å. In the third Nb site, Nb is bonded in a 9-coordinate geometry to six Re and five Si atoms. There are four shorter (2.88 Å) and two longer (3.13 Å) Nb–Re bond lengths. There are a spread of Nb–Si bond distances ranging from 2.68–2.71 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to six Nb, two equivalent Re, and four Si atoms. Both Re–Re bond lengths are 2.93 Å. There are two shorter (2.51 Å) and two longer (2.58 Å) Re–Si bond lengths. In the second Re site, Re is bonded in a 8-coordinate geometry to six Nb, three Re, and four Si atoms. There are one shorter (2.98 Å) and one longer (3.02 Å) Re–Re bond lengths. There are a spread of Re–Si bond distances ranging from 2.43–2.56 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three Nb and six Re atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six Nb and three Re atoms.