Materials Data on Si2Ni3 by Materials Project

Abstract

Ni3Si2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.34 Å) and two longer (2.42 Å) Ni–Si bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded in a 4-coordinate geometry to six Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.74 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded in a 4-coordinate geometry to six Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.74 Å. In the fourth Ni+2.67+ site, Ni+2.67+ is bonded to six Si4- atoms to form a mixture of distorted face and corner-sharing NiSi6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Ni–Si bond distances ranging from 2.26–2.46 Å. In the fifth Ni+2.67+ site, Ni+2.67+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing NiSi6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Ni–Si bond distances ranging from 2.30–2.64 Å. In the sixth Ni+2.67+ site, Ni+2.67+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.26–2.54 Å. In the seventh Ni+2.67+ site, Ni+2.67+ is bonded in a distorted pentagonal planar geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.51 Å. In the eighth Ni+2.67+ site, Ni+2.67+ is bonded in a distorted pentagonal planar geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.52 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 5-coordinate geometry to five Ni+2.67+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Ni+2.67+ atoms. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to eight Ni+2.67+ atoms. In the fourth Si4- site, Si4- is bonded in a 8-coordinate geometry to eight Ni+2.67+ atoms. In the fifth Si4- site, Si4- is bonded in a 11-coordinate geometry to ten Ni+2.67+ atoms.