Materials Data on Nb4Ga5 by Materials Project

Abstract

Nb4Ga5 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.72–2.80 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to eight Nb and six Ga atoms. There are four shorter (2.97 Å) and four longer (3.04 Å) Nb–Nb bond lengths. There are four shorter (2.84 Å) and two longer (2.96 Å) Nb–Ga bond lengths. In the third Nb site, Nb is bonded in a 7-coordinate geometry to one Nb and seven Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.68–2.87 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to one Nb and eight Ga atoms. The Nb–Nb bond length is 2.87 Å. There are a spread of Nb–Ga bond distances ranging from 2.76–3.04 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to one Nb and seven Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.67–3.02 Å. In the sixth Nb site, Nb is bonded in a 8-coordinate geometry to nine Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.74–3.24 Å. In the seventh Nb site, Nb is bonded in a 12-coordinate geometry to two equivalent Nb and ten Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.92–3.15 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to five Nb and three Ga atoms. There are one shorter (2.81 Å) and two longer (2.98 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five Nb and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.75 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to six Nb and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–3.06 Å. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to eight Nb and four Ga atoms. There are one shorter (2.59 Å) and two longer (2.69 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to six Nb and five Ga atoms. Both Ga–Ga bond lengths are 3.04 Å. In the sixth Ga site, Ga is bonded in a 5-coordinate geometry to five Nb and three Ga atoms. Both Ga–Ga bond lengths are 2.93 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to seven Nb and two Ga atoms. The Ga–Ga bond length is 2.75 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to seven Nb and three Ga atoms. The Ga–Ga bond length is 2.67 Å. In the ninth Ga site, Ga is bonded in a 11-coordinate geometry to five Nb and six Ga atoms. The Ga–Ga bond length is 2.56 Å.