Materials Data on Ba2Si3Ni by Materials Project

Abstract

Ba2NiSi3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to two equivalent Ni and ten Si atoms to form a mixture of distorted face and corner-sharing BaSi10Ni2 cuboctahedra. Both Ba–Ni bond lengths are 3.57 Å. There are a spread of Ba–Si bond distances ranging from 3.55–3.70 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to one Ni and eight Si atoms. The Ba–Ni bond length is 3.29 Å. There are four shorter (3.34 Å) and four longer (3.46 Å) Ba–Si bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Ba and six equivalent Si atoms. All Ni–Si bond lengths are 2.41 Å. In the second Ni site, Ni is bonded in a distorted q6 geometry to three equivalent Ba and six equivalent Si atoms. All Ni–Si bond lengths are 2.42 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted q6 geometry to six Ba, two equivalent Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.45 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Ba, two equivalent Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.43 Å.