Materials Data on CaGa3Ni2 by Materials Project

Abstract

CaNi2Ga3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to four equivalent Ni and eleven Ga atoms. All Ca–Ni bond lengths are 3.34 Å. There are a spread of Ca–Ga bond distances ranging from 3.11–3.50 Å. Ni is bonded in a 10-coordinate geometry to two equivalent Ca, two equivalent Ni, and six Ga atoms. Both Ni–Ni bond lengths are 2.58 Å. There are a spread of Ni–Ga bond distances ranging from 2.39–2.56 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to four equivalent Ca, four equivalent Ni, and three Ga atoms. There are one shorter (2.57 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ca, four equivalent Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.70 Å.