Materials Data on Cs3B3Se10 by Materials Project

Abstract

Cs3B3Se10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.20- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.20- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–4.32 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eleven Se+1.20- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.10 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. In the second B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.11 Å. In the third B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.07 Å) B–Se bond lengths. There are ten inequivalent Se+1.20- sites. In the first Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Cs1+ and one B3+ atom. In the second Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Cs1+ and one B3+ atom. In the third Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to four Cs1+ and one B3+ atom. In the fourth Se+1.20- site, Se+1.20- is bonded in a distorted water-like geometry to three Cs1+ and two B3+ atoms. In the fifth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to four Cs1+ and one B3+ atom. In the sixth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to two Cs1+ and one B3+ atom. In the seventh Se+1.20- site, Se+1.20- is bonded in a distorted water-like geometry to three Cs1+ and two B3+ atoms. In the eighth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one B3+ atom. In the ninth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to four Cs1+ and one B3+ atom. In the tenth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Cs1+ and one B3+ atom.