Materials Data on Ba3Sb4O by Materials Project

Abstract

Ba3Sb4O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a single-bond geometry to eight Sb1- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.61–4.04 Å. The Ba–O bond length is 2.49 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted L-shaped geometry to six Sb1- and two equivalent O2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.70–4.19 Å. There are one shorter (2.53 Å) and one longer (2.59 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a single-bond geometry to eight Sb1- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.66–3.85 Å. The Ba–O bond length is 2.52 Å. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 7-coordinate geometry to five Ba2+ and two Sb1- atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 7-coordinate geometry to five Ba2+ and two Sb1- atoms. The Sb–Sb bond length is 2.88 Å. In the third Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Ba2+ and two Sb1- atoms. The Sb–Sb bond length is 3.00 Å. In the fourth Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Ba2+ and two Sb1- atoms. O2- is bonded to four Ba2+ atoms to form edge-sharing OBa4 tetrahedra.