Materials Data on BaSbSe2F by Materials Project

Abstract

BaSbSe2F crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one BaSbSe2F sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and four F1- atoms. Both Ba–Se bond lengths are 3.40 Å. There are a spread of Ba–F bond distances ranging from 2.71–2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to three Se2- and four F1- atoms. There are a spread of Ba–Se bond distances ranging from 3.46–3.79 Å. There are a spread of Ba–F bond distances ranging from 2.71–2.73 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.55–2.69 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.54–2.68 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sb3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+, one Sb3+, and four F1- atoms. There are a spread of Se–F bond distances ranging from 3.54–3.63 Å. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ and two Sb3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ and two equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing FBa4Se2 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ and two equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing FBa4Se2 tetrahedra.