DOI: 10.17188/1700427
title: Materials Data on Zr2Ga3Co by Materials Project

description: Zr2CoGa3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to one Co and eight Ga atoms. The Zr–Co bond length is 2.92 Å. There are a spread of Zr–Ga bond distances ranging from 2.73–3.25 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Co and eight Ga atoms. The Zr–Co bond length is 3.20 Å. There are a spread of Zr–Ga bond distances ranging from 2.71–3.20 Å. In the third Zr site, Zr is bonded in a 9-coordinate geometry to one Co and eight Ga atoms. The Zr–Co bond length is 2.94 Å. There are a spread of Zr–Ga bond distances ranging from 2.75–3.14 Å. In the fourth Zr site, Zr is bonded in a 9-coordinate geometry to one Co and eight Ga atoms. The Zr–Co bond length is 2.91 Å. There are a spread of Zr–Ga bond distances ranging from 2.75–3.05 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to three Co and nine Ga atoms. There are a spread of Zr–Co bond distances ranging from 2.81–3.23 Å. There are a spread of Zr–Ga bond distances ranging from 2.74–3.34 Å. In the sixth Zr site, Zr is bonded in a 7-coordinate geometry to three Co and eight Ga atoms. There are a spread of Zr–Co bond distances ranging from 2.76–3.41 Å. There are a spread of Zr–Ga bond distances ranging from 2.76–3.43 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to six Zr, one Co, and five Ga atoms. The Co–Co bond length is 2.72 Å. There are a spread of Co–Ga bond distances ranging from 2.47–2.80 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two Zr, one Co, and five Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.39–2.70 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to two Zr and six Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.48–2.59 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Zr, three Co, and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.74 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three Zr, three Co, and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.80 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Zr, two Co, and one Ga atom. The Ga–Ga bond length is 2.68 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Zr, one Co, and two Ga atoms. There are one shorter (2.57 Å) and one longer (2.66 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to six Zr, one Co, and two Ga atoms. There are one shorter (2.63 Å) and one longer (2.73 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to six Zr, two Co, and one Ga atom. The Ga–Ga bond length is 2.69 Å. In the seventh Ga site, Ga is bonded to six Zr, one Co, and five Ga atoms to form distorted face-sharing GaZr6Ga5Co cuboctahedra. The Ga–Ga bond length is 2.89 Å. In the eighth Ga site, Ga is bonded in a 12-coordinate geometry to six Zr, one Co, and five Ga atoms. In the ninth Ga site, Ga is bonded to six Zr, two Co, and four Ga atoms to form face-sharing GaZr6Ga4Co2 cuboctahedra.