Materials Data on Cs3Ge9(H3N)2 by Materials Project

Abstract

Cs3Ge9(NH3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.83–4.22 Å. In the second Cs site, Cs is bonded in a 1-coordinate geometry to six Ge and one N atom. There are a spread of Cs–Ge bond distances ranging from 3.88–4.34 Å. The Cs–N bond length is 3.39 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to two Ge and one N atom. There are one shorter (3.94 Å) and one longer (4.03 Å) Cs–Ge bond lengths. The Cs–N bond length is 3.21 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to one Cs and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.68 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two Cs and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.62–2.81 Å. In the third Ge site, Ge is bonded in a 5-coordinate geometry to one Cs and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.63–2.69 Å. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Cs and four Ge atoms. The Ge–Ge bond length is 2.59 Å. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Cs and four Ge atoms. There are two shorter (2.61 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to two Cs and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.57–2.88 Å. In the seventh Ge site, Ge is bonded in a 7-coordinate geometry to two Cs and five Ge atoms. In the eighth Ge site, Ge is bonded in a distorted pentagonal bipyramidal geometry to three Cs and four Ge atoms. The Ge–Ge bond length is 2.68 Å. In the ninth Ge site, Ge is bonded in a 5-coordinate geometry to five Ge atoms. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal non-coplanar geometry to one Cs and three H atoms. All N–H bond lengths are 1.03 Å. In the second N site, N is bonded in a trigonal non-coplanar geometry to one Cs and three H atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom.