Materials Data on ZrGa2Ni by Materials Project

Abstract

ZrNiGa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Ni and nine Ga atoms. There are a spread of Zr–Ni bond distances ranging from 2.84–3.24 Å. There are a spread of Zr–Ga bond distances ranging from 2.83–3.13 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Ni and ten Ga atoms. There are one shorter (2.72 Å) and three longer (2.82 Å) Zr–Ni bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.87–3.36 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. All Zr–Ni bond lengths are 2.94 Å. There are four shorter (2.95 Å) and four longer (2.96 Å) Zr–Ga bond lengths. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. All Zr–Ni bond lengths are 2.71 Å. There are four shorter (2.96 Å) and four longer (3.06 Å) Zr–Ga bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to five Zr and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.62 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Zr and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.54 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Zr and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.44–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to four Zr, three Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–3.00 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Zr, three Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.84 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Zr, three Ni, and three Ga atoms. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to five Zr, three Ni, and three Ga atoms. Both Ga–Ga bond lengths are 2.82 Å.