Materials Data on Ni4(GeAs3)3 by Materials Project

Abstract

Ni4Ge2As9Ge crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two germanium molecules and one Ni4Ge2As9 framework. In the Ni4Ge2As9 framework, there are two inequivalent Ni+1.75+ sites. In the first Ni+1.75+ site, Ni+1.75+ is bonded in a square co-planar geometry to four As+2.11- atoms. There are three shorter (2.36 Å) and one longer (2.37 Å) Ni–As bond lengths. In the second Ni+1.75+ site, Ni+1.75+ is bonded to five As+2.11- atoms to form corner-sharing NiAs5 square pyramids. There are three shorter (2.37 Å) and two longer (2.38 Å) Ni–As bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a single-bond geometry to one As+2.11- atom. The Ge–As bond length is 2.49 Å. In the second Ge4+ site, Ge4+ is bonded in a single-bond geometry to one As+2.11- atom. The Ge–As bond length is 2.59 Å. There are five inequivalent As+2.11- sites. In the first As+2.11- site, As+2.11- is bonded in a tetrahedral geometry to two equivalent Ni+1.75+ and two Ge4+ atoms. In the second As+2.11- site, As+2.11- is bonded in a distorted bent 120 degrees geometry to two Ni+1.75+ atoms. In the third As+2.11- site, As+2.11- is bonded in a distorted bent 120 degrees geometry to two Ni+1.75+ atoms. In the fourth As+2.11- site, As+2.11- is bonded in a distorted bent 120 degrees geometry to two Ni+1.75+ and two As+2.11- atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) As–As bond lengths. In the fifth As+2.11- site, As+2.11- is bonded in a distorted bent 120 degrees geometry to two Ni+1.75+ and two As+2.11- atoms. The As–As bond length is 2.56 Å.