Materials Data on Sb2Te3H2C(NCl9)2 by Materials Project

CH2Cl2Sb2Te3(NCl8)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dichloromethane molecules and four Sb2Te3(NCl8)2 clusters. In each Sb2Te3(NCl8)2 cluster, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to one N3- and five Cl1- atoms. The Sb–N bond length is 2.10 Å. There are a spread of Sb–Cl bond distances ranging from 2.37–2.47 Å. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.38–2.46 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to three Te4+ atoms. There are a spread of N–Te bond distances ranging from 2.01–2.07 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Sb3+ and two Te4+ atoms. Both N–Te bond lengths are 2.01 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to one N3- and three Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.34–2.53 Å. In the second Te4+ site, Te4+ is bonded in a 6-coordinate geometry to two N3- and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.35–3.24 Å. In the third Te4+ site, Te4+ is bonded in a 6-coordinate geometry to two N3- and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.35–3.16 Å. There are sixteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Te4+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Te4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ and one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Sb3+ and one Te4+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one Te4+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ and one Te4+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.