Materials Data on Ba14U2V4S25O by Materials Project

Abstract

Ba14U2V4S25O crystallizes in the tetragonal I4 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.61 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.47–3.49 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.03–3.45 Å. There are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to five S2- and one O2- atom to form corner-sharing US5O octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.63 Å) and one longer (2.67 Å) U–S bond lengths. The U–O bond length is 2.16 Å. In the second U3+ site, U3+ is bonded to five S2- and one O2- atom to form corner-sharing US5O octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.63 Å) and one longer (2.67 Å) U–S bond lengths. The U–O bond length is 2.15 Å. V+4.50+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.25 Å) and two longer (2.28 Å) V–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted octahedral geometry to four equivalent Ba2+ and two U3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one V+4.50+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one V+4.50+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one V+4.50+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one V+4.50+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one U3+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one U3+ atom. O2- is bonded in a linear geometry to two U3+ atoms.