Materials Data on Rb2GaAs2 by Materials Project

Abstract

Rb2GaAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four As+2.50- atoms. There are a spread of Rb–As bond distances ranging from 3.45–3.57 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six As+2.50- atoms. There are a spread of Rb–As bond distances ranging from 3.65–3.92 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five As+2.50- atoms. There are a spread of Rb–As bond distances ranging from 3.53–3.65 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to one Rb1+ and six As+2.50- atoms. The Rb–Rb bond length is 3.93 Å. There are a spread of Rb–As bond distances ranging from 3.47–3.96 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As+2.50- atoms. There are a spread of Ga–As bond distances ranging from 2.42–2.45 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As+2.50- atoms. There are a spread of Ga–As bond distances ranging from 2.41–2.47 Å. There are four inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded in a 1-coordinate geometry to five Rb1+, one Ga3+, and one As+2.50- atom. The As–As bond length is 2.48 Å. In the second As+2.50- site, As+2.50- is bonded in a 2-coordinate geometry to six Rb1+ and two Ga3+ atoms. In the third As+2.50- site, As+2.50- is bonded in a 1-coordinate geometry to five Rb1+, one Ga3+, and one As+2.50- atom. In the fourth As+2.50- site, As+2.50- is bonded in a 7-coordinate geometry to five Rb1+ and two Ga3+ atoms.