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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on GeAs3 by Materials Project

GeAs(As)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two As sheets oriented in the (0, 0, 1) direction and two GeAs sheets oriented in the (0, 0, 1) direction. In each As sheet, As+1.33- is bonded in a square co-planar geometry to four equivalent As+1.33- atoms. All As–As bond lengths are 2.70 Å. In each GeAs sheet, Ge4+ is bonded in a square co-planar geometry to four equivalent As+1.33- atoms. All Ge–As bond lengths are 2.70 Å. As+1.33- is bonded in a square co-planar geometry to four equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni4(GeAs3)3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeAs3 by Materials Project

GeAs(As)2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three As sheets oriented in the (0, 0, 1) direction and three GeAs sheets oriented in the (0, 0, 1) direction. In each As sheet, there are two inequivalent As+1.33- sites. In the first As+1.33- site, As+1.33- is bonded in a distorted T-shaped geometry to three equivalent As+1.33- atoms. All As–As bond lengths are 2.56 Å. In the second As+1.33- site, As+1.33- is bonded in a 3-coordinate geometry to three equivalent As+1.33- atoms. In each GeAs sheet, Ge4+ is bonded in a 3-coordinate geometry to three equivalent As+1.33- atoms. All Ge–As bond lengths are 2.48 Å. As+1.33- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗