Materials Data on Nb3Re3B4 by Materials Project

Abstract

Nb3Re3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 1-coordinate geometry to two equivalent Re and four B atoms. Both Nb–Re bond lengths are 2.71 Å. There are a spread of Nb–B bond distances ranging from 2.36–2.78 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six B atoms. There are two shorter (2.40 Å) and four longer (2.44 Å) Nb–B bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 8-coordinate geometry to four equivalent Nb and four equivalent B atoms. All Re–B bond lengths are 2.22 Å. In the second Re site, Re is bonded in a 6-coordinate geometry to six B atoms. There are a spread of Re–B bond distances ranging from 2.27–2.33 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two equivalent Nb, four equivalent Re, and one B atom. The B–B bond length is 1.85 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Nb, four equivalent Re, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to four Nb, four Re, and one B atom. The B–B bond length is 1.99 Å.