Materials Data on Cs4Mn(AsS4)2 by Materials Project
Cs4Mn(AsS4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.98 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.41–4.04 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–3.96 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.50–3.95 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share an edgeedge with one MnS6 octahedra and edges with three AsS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.58–2.92 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share edges with two equivalent MnS6 octahedra. There are a spread of As–S bond distances ranging from 2.17–2.20 Å. In the second As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share an edgeedge with one MnS6 octahedra. There are a spread of As–S bond distances ranging from 2.18–2.22 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Mn2+, and one As5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Mn2+, and one As5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Cs1+ and one As5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Mn2+, and one As5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one As5+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Mn2+, and one As5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Mn2+, and one As5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one As5+ atom.