DOI: 10.17188/1743311
title: Materials Data on Ba10Si69 by Materials Project

description: Ba10Si69 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to twenty Si+0.29- atoms. There are a spread of Ba–Si bond distances ranging from 3.35–3.44 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twenty-four Si+0.29- atoms. There are a spread of Ba–Si bond distances ranging from 3.49–3.99 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twenty-four Si+0.29- atoms. There are a spread of Ba–Si bond distances ranging from 3.51–3.97 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twenty-four Si+0.29- atoms. There are a spread of Ba–Si bond distances ranging from 3.52–3.94 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to twenty-four Si+0.29- atoms. There are a spread of Ba–Si bond distances ranging from 3.49–3.98 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twenty-four Si+0.29- atoms. There are a spread of Ba–Si bond distances ranging from 3.52–3.97 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twenty-four Si+0.29- atoms. There are a spread of Ba–Si bond distances ranging from 3.51–3.99 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twenty-four Si+0.29- atoms. There are a spread of Ba–Si bond distances ranging from 3.49–3.99 Å. There are twenty-nine inequivalent Si+0.29- sites. In the first Si+0.29- site, Si+0.29- is bonded to three Ba2+ and four Si+0.29- atoms to form SiBa3Si4 tetrahedra that share corners with nine SiBa3Si4 tetrahedra, edges with three equivalent SiBa3Si4 tetrahedra, and a faceface with one SiBa4Si4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.35–2.37 Å. In the second Si+0.29- site, Si+0.29- is bonded to three Ba2+ and four Si+0.29- atoms to form SiBa3Si4 tetrahedra that share corners with eight SiBa3Si4 tetrahedra, edges with three SiBa3Si4 tetrahedra, and a faceface with one SiBa4Si4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.35–2.37 Å. In the third Si+0.29- site, Si+0.29- is bonded to three Ba2+ and four Si+0.29- atoms to form a mixture of edge, corner, and face-sharing SiBa3Si4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.38 Å. In the fourth Si+0.29- site, Si+0.29- is bonded in a 4-coordinate geometry to four Ba2+ and four Si+0.29- atoms. There are two shorter (2.39 Å) and two longer (2.43 Å) Si–Si bond lengths. In the fifth Si+0.29- site, Si+0.29- is bonded to four Ba2+ and four Si+0.29- atoms to form a mixture of distorted corner and face-sharing SiBa4Si4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.42 Å) Si–Si bond lengths. In the sixth Si+0.29- site, Si+0.29- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four Si+0.29- atoms. There are two shorter (2.42 Å) and two longer (2.43 Å) Si–Si bond lengths. In the seventh Si+0.29- site, Si+0.29- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four Si+0.29- atoms. There are two shorter (2.42 Å) and two longer (2.44 Å) Si–Si bond lengths. In the eighth Si+0.29- site, Si+0.29- is bonded to four Ba2+ and four Si+0.29- atoms to form distorted SiBa4Si4 tetrahedra that share corners with eight equivalent SiBa3Si4 tetrahedra, edges with two equivalent SiBa4Si4 tetrahedra, and faces with four equivalent SiBa3Si4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.43 Å) Si–Si bond lengths. In the ninth Si+0.29- site, Si+0.29- is bonded in a 4-coordinate geometry to four Ba2+ and four Si+0.29- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.44 Å. In the tenth Si+0.29- site, Si+0.29- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four Si+0.29- atoms. There are two shorter (2.42 Å) and two longer (2.44 Å) Si–Si bond lengths. In the eleventh Si+0.29- site, Si+0.29- is bonded in a 7-coordinate geometry to four Ba2+ and four Si+0.29- atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.55 Å. In the twelfth Si+0.29- site, Si+0.29- is bonded in a 6-coordinate geometry to three Ba2+ and four Si+0.29- atoms. There are two shorter (2.37 Å) and one longer (2.50 Å) Si–Si bond lengths. In the thirteenth Si+0.29- site, Si+0.29- is bonded in a 7-coordinate geometry to four Ba2+ and four Si+0.29- atoms. There are two shorter (2.38 Å) and one longer (2.55 Å) Si–Si bond lengths. In the fourteenth Si+0.29- site, Si+0.29- is bonded in a 7-coordinate geometry to four Ba2+ and four Si+0.29- atoms. Both Si–Si bond lengths are 2.39 Å. In the fifteenth Si+0.29- site, Si+0.29- is bonded in a 6-coordinate geometry to three Ba2+ and four Si+0.29- atoms. There are two shorter (2.37 Å) and one longer (2.53 Å) Si–Si bond lengths. In the sixteenth Si+0.29- site, Si+0.29- is bonded in a 7-coordinate geometry to four Ba2+ and four Si+0.29- atoms. There are two shorter (2.41 Å) and one longer (2.49 Å) Si–Si bond lengths. In the seventeenth Si+0.29- site, Si+0.29- is bonded in a 7-coordinate geometry to four Ba2+ and four Si+0.29- atoms. There are two shorter (2.41 Å) and one longer (2.54 Å) Si–Si bond lengths. In the eighteenth Si+0.29- site, Si+0.29- is bonded in a 6-coordinate geometry to three Ba2+ and four Si+0.29- atoms. There are two shorter (2.36 Å) and one longer (2.55 Å) Si–Si bond lengths. In the nineteenth Si+0.29- site, Si+0.29- is bonded in a 6-coordinate geometry to three Ba2+ and four Si+0.29- atoms. The Si–Si bond length is 2.50 Å. In the twentieth Si+0.29- site, Si+0.29- is bonded in a 6-coordinate geometry to three Ba2+ and four Si+0.29- atoms. The Si–Si bond length is 2.48 Å. In the twenty-first Si+0.29- site, Si+0.29- is bonded in a 6-coordinate geometry to three Ba2+ and four Si+0.29- atoms. The Si–Si bond length is 2.55 Å. In the twenty-second Si+0.29- site, Si+0.29- is bonded in a 6-coordinate geometry to three Ba2+ and four Si+0.29- atoms. The Si–Si bond length is 2.47 Å. In the twenty-third Si+0.29- site, Si+0.29- is bonded in a 6-coordinate geometry to three Ba2+ and four Si+0.29- atoms. The Si–Si bond length is 2.46 Å. In the twenty-fourth Si+0.29- site, Si+0.29- is bonded in a 6-coordinate geometry to three Ba2+ and four Si+0.29- atoms. The Si–Si bond length is 2.50 Å. In the twenty-fifth Si+0.29- site, Si+0.29- is bonded in a 6-coordinate geometry to three Ba2+ and four Si+0.29- atoms. The Si–Si bond length is 2.52 Å. In the twenty-sixth Si+0.29- site, Si+0.29- is bonded in a 6-coordinate geometry to three Ba2+ and four Si+0.29- atoms. In the twenty-seventh Si+0.29- site, Si+0.29- is bonded in a 8-coordinate geometry to four Ba2+ and four Si+0.29- atoms. In the twenty-eighth Si+0.29- site, Si+0.29- is bonded in a 8-coordinate geometry to four Ba2+ and four Si+0.29- atoms. In the twenty-ninth Si+0.29- site, Si+0.29- is bonded to three Ba2+ and four Si+0.29- atoms to form a mixture of edge, corner, and face-sharing SiBa3Si4 tetrahedra.