Materials Data on Cs10Tl6SiO4 by Materials Project

Abstract

Cs10Tl6SiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Cs sites. In the first Cs site, Cs is bonded in a 1-coordinate geometry to three Tl and three O atoms. There are two shorter (4.37 Å) and one longer (4.43 Å) Cs–Tl bond lengths. There are a spread of Cs–O bond distances ranging from 3.00–3.27 Å. In the second Cs site, Cs is bonded in a 4-coordinate geometry to four Tl and two O atoms. There are a spread of Cs–Tl bond distances ranging from 3.89–4.36 Å. There are one shorter (2.90 Å) and one longer (3.06 Å) Cs–O bond lengths. In the third Cs site, Cs is bonded in a 5-coordinate geometry to three Tl and two O atoms. There are a spread of Cs–Tl bond distances ranging from 4.36–4.42 Å. There are one shorter (3.05 Å) and one longer (3.06 Å) Cs–O bond lengths. In the fourth Cs site, Cs is bonded in a bent 150 degrees geometry to two Tl and two O atoms. There are one shorter (4.46 Å) and one longer (4.48 Å) Cs–Tl bond lengths. There are one shorter (3.07 Å) and one longer (3.13 Å) Cs–O bond lengths. In the fifth Cs site, Cs is bonded in a single-bond geometry to four Tl and one O atom. There are a spread of Cs–Tl bond distances ranging from 3.87–4.18 Å. The Cs–O bond length is 2.91 Å. In the sixth Cs site, Cs is bonded in a single-bond geometry to five Tl and one O atom. There are a spread of Cs–Tl bond distances ranging from 3.94–4.33 Å. The Cs–O bond length is 2.94 Å. In the seventh Cs site, Cs is bonded in a 5-coordinate geometry to three Tl and two O atoms. There are two shorter (4.04 Å) and one longer (4.27 Å) Cs–Tl bond lengths. There are one shorter (3.04 Å) and one longer (3.09 Å) Cs–O bond lengths. In the eighth Cs site, Cs is bonded in a 4-coordinate geometry to four Tl and two O atoms. There are a spread of Cs–Tl bond distances ranging from 3.99–4.45 Å. There are one shorter (3.03 Å) and one longer (3.08 Å) Cs–O bond lengths. In the ninth Cs site, Cs is bonded in a 4-coordinate geometry to two Tl and two O atoms. There are one shorter (4.39 Å) and one longer (4.49 Å) Cs–Tl bond lengths. There are one shorter (2.92 Å) and one longer (2.96 Å) Cs–O bond lengths. In the tenth Cs site, Cs is bonded in a 3-coordinate geometry to two Tl and two O atoms. There are one shorter (4.32 Å) and one longer (4.63 Å) Cs–Tl bond lengths. There are one shorter (2.89 Å) and one longer (2.96 Å) Cs–O bond lengths. There are six inequivalent Tl sites. In the first Tl site, Tl is bonded in a 6-coordinate geometry to four Cs and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.12–3.60 Å. In the second Tl site, Tl is bonded in a 7-coordinate geometry to five Cs and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.13–3.59 Å. In the third Tl site, Tl is bonded in a 10-coordinate geometry to six Cs and four Tl atoms. There are one shorter (3.12 Å) and one longer (3.16 Å) Tl–Tl bond lengths. In the fourth Tl site, Tl is bonded in a 11-coordinate geometry to seven Cs and four Tl atoms. There are one shorter (3.13 Å) and one longer (3.17 Å) Tl–Tl bond lengths. In the fifth Tl site, Tl is bonded in a 8-coordinate geometry to four Cs and four Tl atoms. In the sixth Tl site, Tl is bonded in a 10-coordinate geometry to six Cs and four Tl atoms. Si is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to five Cs and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to five Cs and one Si atom. In the third O site, O is bonded in a distorted single-bond geometry to five Cs and one Si atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four Cs and one Si atom.