Ba5LaSi6 crystallizes in the orthorhombic Pnma space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent Si(1), two equivalent Si(4), and two equivalent Si(5) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one Si(1), two equivalent Si(6), and three equivalent Si(5) atoms. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one Si(6), two equivalent Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. In the fourth Ba site, Ba(4) is bonded in a 5-coordinate geometry to one Si(1), one Si(4), two equivalent Si(2), and two equivalent Si(6) atoms. In the fifth Ba site, Ba(5) is bonded in a 7-coordinate geometry to two equivalent Si(1), two equivalent Si(3), and three equivalent Si(2) atoms. La(1) is bonded in a 10-coordinate geometry to two equivalent Si(2), two equivalent Si(3), two equivalent Si(4), two equivalent Si(5), and two equivalent Si(6) atoms. There are six inequivalent Si sites. In the first Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Ba(3), two equivalent Ba(5), two equivalent La(1), one Si(1), one Si(2), and one Si(4) atom. In the second Si site, Si(4) is bonded in a 9-coordinate geometry to one Ba(4), two equivalent Ba(1), two equivalent Ba(3), two equivalent La(1), one Si(3), and one Si(5) atom. In the third Si site, Si(5) is bonded in a 9-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), two equivalent La(1), one Si(4), and one Si(6) atom. In the fourth Si site, Si(6) is bonded in a 9-coordinate geometry to one Ba(3), two equivalent Ba(2), two equivalent Ba(4), two equivalent La(1), one Si(2), and one Si(5) atom. In the fifth Si site, Si(1) is bonded in a 9-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(1), two equivalent Ba(3), two equivalent Ba(5), and one Si(3) atom. In the sixth Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Ba(4), three equivalent Ba(5), two equivalent La(1), one Si(3), and one Si(6) atom.
Ba5LaSi6 crystallizes in the orthorhombic Pnma space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent Si(1), two equivalent Si(4), and two equivalent Si(5) atoms. Both Ba(1)-Si(1) bond lengths are 3.49 Å. Both Ba(1)-Si(4) bond lengths are 3.48 Å. Both Ba(1)-Si(5) bond lengths are 3.55 Å. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one Si(1), two equivalent Si(6), and three equivalent Si(5) atoms. The Ba(2)-Si(1) bond length is 3.82 Å. Both Ba(2)-Si(6) bond lengths are 3.52 Å. There are two shorter (3.49 Å) and one longer (3.64 Å) Ba(2)-Si(5) bond length. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one Si(6), two equivalent Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. The Ba(3)-Si(6) bond length is 3.47 Å. Both Ba(3)-Si(1) bond lengths are 3.44 Å. Both Ba(3)-Si(3) bond lengths are 3.39 Å. Both Ba(3)-Si(4) bond lengths are 3.52 Å. In the fourth Ba site, Ba(4) is bonded in a 5-coordinate geometry to one Si(1), one Si(4), two equivalent Si(2), and two equivalent Si(6) atoms. The Ba(4)-Si(1) bond length is 3.93 Å. The Ba(4)-Si(4) bond length is 3.57 Å. Both Ba(4)-Si(2) bond lengths are 3.46 Å. Both Ba(4)-Si(6) bond lengths are 3.57 Å. In the fifth Ba site, Ba(5) is bonded in a 7-coordinate geometry to two equivalent Si(1), two equivalent Si(3), and three equivalent Si(2) atoms. Both Ba(5)-Si(1) bond lengths are 3.42 Å. Both Ba(5)-Si(3) bond lengths are 3.38 Å. There is one shorter (3.50 Å) and two longer (3.54 Å) Ba(5)-Si(2) bond lengths. La(1) is bonded in a 10-coordinate geometry to two equivalent Si(2), two equivalent Si(3), two equivalent Si(4), two equivalent Si(5), and two equivalent Si(6) atoms. Both La(1)-Si(2) bond lengths are 3.23 Å. Both La(1)-Si(3) bond lengths are 3.21 Å. Both La(1)-Si(4) bond lengths are 3.22 Å. Both La(1)-Si(5) bond lengths are 3.20 Å. Both La(1)-Si(6) bond lengths are 3.19 Å. There are six inequivalent Si sites. In the first Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Ba(3), two equivalent Ba(5), two equivalent La(1), one Si(1), one Si(2), and one Si(4) atom. The Si(3)-Si(1) bond length is 2.42 Å. The Si(3)-Si(2) bond length is 2.45 Å. The Si(3)-Si(4) bond length is 2.43 Å. In the second Si site, Si(4) is bonded in a 9-coordinate geometry to one Ba(4), two equivalent Ba(1), two equivalent Ba(3), two equivalent La(1), one Si(3), and one Si(5) atom. The Si(4)-Si(5) bond length is 2.45 Å. In the third Si site, Si(5) is bonded in a 9-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), two equivalent La(1), one Si(4), and one Si(6) atom. The Si(5)-Si(6) bond length is 2.46 Å. In the fourth Si site, Si(6) is bonded in a 9-coordinate geometry to one Ba(3), two equivalent Ba(2), two equivalent Ba(4), two equivalent La(1), one Si(2), and one Si(5) atom. The Si(6)-Si(2) bond length is 2.45 Å. In the fifth Si site, Si(1) is bonded in a 9-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(1), two equivalent Ba(3), two equivalent Ba(5), and one Si(3) atom. In the sixth Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Ba(4), three equivalent Ba(5), two equivalent La(1), one Si(3), and one Si(6) atom.