Materials Data on ZrGa2Co by Materials Project

Abstract

ZrCoGa2 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 three Co and nine Ga atoms. There are two shorter (2.76 Å) and one longer (3.06 Å) Zr–Co bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.82–3.06 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Co and ten Ga atoms. There are a spread of Zr–Co bond distances ranging from 2.70–2.89 Å. There are a spread of Zr–Ga bond distances ranging from 2.85–3.34 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. All Zr–Co bond lengths are 2.89 Å. There are four shorter (2.90 Å) and four longer (3.01 Å) Zr–Ga bond lengths. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. All Zr–Co bond lengths are 2.68 Å. There are four shorter (2.95 Å) and four longer (3.06 Å) Zr–Ga bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to five Zr and five Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.49–2.59 Å. In the second Co site, Co is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.50–2.52 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to four Zr and six Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.45–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to four Zr, three Co, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.98 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Zr, three Co, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Zr, three Co, and three Ga atoms. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to five Zr, three Co, and three Ga atoms. Both Ga–Ga bond lengths are 2.82 Å.