Materials Data on Ba2B4Se13 by Materials Project
Ba2B4Se13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Se+0.77- atoms. There are a spread of Ba–Se bond distances ranging from 3.39–3.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+0.77- atoms. There are a spread of Ba–Se bond distances ranging from 3.40–3.84 Å. There are four inequivalent B+1.50+ sites. In the first B+1.50+ site, B+1.50+ is bonded to four Se+0.77- atoms to form corner-sharing BSe4 tetrahedra. There are three shorter (2.07 Å) and one longer (2.08 Å) B–Se bond lengths. In the second B+1.50+ site, B+1.50+ is bonded to four Se+0.77- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.07–2.09 Å. In the third B+1.50+ site, B+1.50+ is bonded to four Se+0.77- atoms to form corner-sharing BSe4 tetrahedra. There are three shorter (2.05 Å) and one longer (2.06 Å) B–Se bond lengths. In the fourth B+1.50+ site, B+1.50+ is bonded to four Se+0.77- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.04–2.07 Å. There are thirteen inequivalent Se+0.77- sites. In the first Se+0.77- site, Se+0.77- is bonded in a distorted water-like geometry to two Ba2+ and two B+1.50+ atoms. In the second Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to two Ba2+ and one B+1.50+ atom. In the third Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to one Ba2+ and one B+1.50+ atom. In the fourth Se+0.77- site, Se+0.77- is bonded in a water-like geometry to one Ba2+ and two B+1.50+ atoms. In the fifth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to two Ba2+ and one B+1.50+ atom. In the sixth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to one Ba2+ and one B+1.50+ atom. In the seventh Se+0.77- site, Se+0.77- is bonded in a distorted water-like geometry to one Ba2+ and two B+1.50+ atoms. In the eighth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to two Ba2+ and one B+1.50+ atom. In the ninth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one B+1.50+ atom. In the tenth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to one Ba2+ and one B+1.50+ atom. In the eleventh Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one B+1.50+ atom. In the twelfth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to one Ba2+ and one B+1.50+ atom. In the thirteenth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to one Ba2+ and one B+1.50+ atom.