Materials Data on Cs5In3As4 by Materials Project
Cs5In3As4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.62–3.90 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.72–4.13 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.83–4.27 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.64–3.85 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.75–4.20 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.59–4.07 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.74–4.13 Å. In the eighth Cs1+ site, Cs1+ is bonded to five As3- atoms to form distorted CsAs5 trigonal bipyramids that share corners with six InAs4 tetrahedra, an edgeedge with one InAs4 tetrahedra, and an edgeedge with one CsAs5 trigonal bipyramid. There are a spread of Cs–As bond distances ranging from 3.77–4.04 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.68–4.01 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.61–3.76 Å. There are six inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with four equivalent CsAs5 trigonal bipyramids and edges with two equivalent InAs4 tetrahedra. There are a spread of In–As bond distances ranging from 2.73–2.80 Å. In the second In+2.33+ site, In+2.33+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are two shorter (2.92 Å) and one longer (3.01 Å) In–As bond lengths. In the third In+2.33+ site, In+2.33+ is bonded to four As3- atoms to form edge-sharing InAs4 tetrahedra. There are a spread of In–As bond distances ranging from 2.73–2.82 Å. In the fourth In+2.33+ site, In+2.33+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.78–2.84 Å. In the fifth In+2.33+ site, In+2.33+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.77–2.90 Å. In the sixth In+2.33+ site, In+2.33+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with two equivalent CsAs5 trigonal bipyramids, edges with two equivalent InAs4 tetrahedra, and an edgeedge with one CsAs5 trigonal bipyramid. There are a spread of In–As bond distances ranging from 2.72–2.79 Å. There are eight inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In+2.33+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to seven Cs1+ and two In+2.33+ atoms. In the third As3- site, As3- is bonded in a 2-coordinate geometry to seven Cs1+ and two In+2.33+ atoms. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to six Cs1+ and three In+2.33+ atoms. In the fifth As3- site, As3- is bonded in a 8-coordinate geometry to five Cs1+ and three In+2.33+ atoms. In the sixth As3- site, As3- is bonded in a 7-coordinate geometry to four Cs1+ and three In+2.33+ atoms. In the seventh As3- site, As3- is bonded in a 9-coordinate geometry to seven Cs1+ and two In+2.33+ atoms. In the eighth As3- site, As3- is bonded in a 8-coordinate geometry to five Cs1+ and three In+2.33+ atoms.