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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbZn4As3 by Materials Project

RbZn4As3 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Rb–As bond lengths are 3.69 Å. Zn2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing ZnAs4 tetrahedra. There are two shorter (2.52 Å) and two longer (2.68 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a body-centered cubic geometry to eight equivalent Zn2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Rb1+ and four equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Zn5As4 by Materials Project

Rb2Zn5As4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to two equivalent Rb1+ and eight As3- atoms. Both Rb–Rb bond lengths are 3.71 Å. There are a spread of Rb–As bond distances ranging from 3.49–3.88 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.54–2.72 Å. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.52–2.70 Å. In the third Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four As3- atoms. There are two shorter (2.59 Å) and two longer (2.67 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to four equivalent Rb1+ and five Zn2+ atoms. In the second As3- site, As3- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and five Zn2+ atoms.

36 MATERIALS SCIENCE↗