Materials Data on Cs7(InAs2)3 by Materials Project

Abstract

Cs7(InAs2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.67–4.17 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.51–3.91 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.64–4.09 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.56–4.11 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to five As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.67–4.05 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.72–3.94 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.66–4.22 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a distorted T-shaped geometry to three As+2.67- atoms. There are a spread of In–As bond distances ranging from 2.89–2.94 Å. In the second In3+ site, In3+ is bonded in a distorted T-shaped geometry to three As+2.67- atoms. There are a spread of In–As bond distances ranging from 2.87–2.97 Å. In the third In3+ site, In3+ is bonded in a distorted T-shaped geometry to three As+2.67- atoms. There are a spread of In–As bond distances ranging from 2.90–2.96 Å. There are six inequivalent As+2.67- sites. In the first As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to three Cs1+ and four As+2.67- atoms. There are a spread of As–As bond distances ranging from 2.38–2.56 Å. In the second As+2.67- site, As+2.67- is bonded in a 8-coordinate geometry to seven Cs1+ and one As+2.67- atom. In the third As+2.67- site, As+2.67- is bonded in a 9-coordinate geometry to six Cs1+, two In3+, and one As+2.67- atom. In the fourth As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to four Cs1+, two In3+, and one As+2.67- atom. In the fifth As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to five Cs1+, two In3+, and one As+2.67- atom. In the sixth As+2.67- site, As+2.67- is bonded in a 9-coordinate geometry to six Cs1+ and three In3+ atoms.