Materials Data on Cs9(NbAs3)2 by Materials Project

Abstract

Cs9(NbAs3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are nine inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.56–4.10 Å. In the second 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 3.57–3.71 Å. In the third 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 3.51–3.82 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.65–4.17 Å. In the fifth 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 3.60–3.88 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.82–4.19 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 3.71–4.06 Å. In the eighth 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 3.60–4.09 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 3.56–4.17 Å. There are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to four As3- atoms to form edge-sharing NbAs4 tetrahedra. There are a spread of Nb–As bond distances ranging from 2.51–2.60 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded to four As3- atoms to form edge-sharing NbAs4 tetrahedra. There are a spread of Nb–As bond distances ranging from 2.51–2.61 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Nb+4.50+ atom. In the second As3- site, As3- is bonded in a 2-coordinate geometry to six Cs1+ and two Nb+4.50+ atoms. In the third As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Nb+4.50+ atom. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to eight Cs1+ and one Nb+4.50+ atom. In the fifth As3- site, As3- is bonded in a 1-coordinate geometry to eight Cs1+ and one Nb+4.50+ atom. In the sixth As3- site, As3- is bonded in a 2-coordinate geometry to seven Cs1+ and two Nb+4.50+ atoms.