Materials Data on Ba2In2Si3SO10 by Materials Project
Ba2In2Si3SO10 crystallizes in the orthorhombic Pca2_1 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 two equivalent S2- and eight O2- atoms. There are one shorter (3.33 Å) and one longer (3.44 Å) Ba–S bond lengths. There are a spread of Ba–O bond distances ranging from 2.75–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one S2- and eight O2- atoms. The Ba–S bond length is 3.28 Å. There are a spread of Ba–O bond distances ranging from 2.69–3.18 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to one S2- and five O2- atoms to form distorted InSO5 octahedra that share corners with five SiO4 tetrahedra. The In–S bond length is 2.55 Å. There are a spread of In–O bond distances ranging from 2.11–2.51 Å. In the second In3+ site, In3+ is bonded in a 5-coordinate geometry to one S2- and four O2- atoms. The In–S bond length is 2.46 Å. There are a spread of In–O bond distances ranging from 2.14–2.23 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent InSO5 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent InSO5 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. S2- is bonded in a 2-coordinate geometry to three Ba2+ and two In3+ atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one In3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one In3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one In3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one In3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two In3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one In3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two In3+, and one Si4+ atom.