Na2BaSi4 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Ima2 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent Si(3), two equivalent Si(4), and two equivalent Si(5) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one Si(1), one Si(6), two equivalent Si(2), and two equivalent Si(3) atoms. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one Si(4), one Si(6), and two equivalent Si(3) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent Si(1), two equivalent Si(4), two equivalent Si(5), and two equivalent Si(6) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Si(5), two equivalent Si(1), two equivalent Si(3), and four equivalent Si(2) atoms. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Na(2), two equivalent Ba(1), two equivalent Ba(2), one Si(4), and two equivalent Si(2) atoms. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to two equivalent Na(2), two equivalent Ba(2), one Si(1), one Si(2), and one Si(4) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Na(1), one Na(3), two equivalent Na(2), one Ba(2), one Si(3), one Si(5), and one Si(6) atom. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to one Na(3), two equivalent Na(1), two equivalent Ba(1), one Si(1), and two equivalent Si(2) atoms. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to two equivalent Na(1), one Ba(2), two equivalent Ba(1), one Si(6), and two equivalent Si(3) atoms. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to one Na(3), two equivalent Na(2), two equivalent Ba(1), one Si(5), and two equivalent Si(3) atoms.
Na2BaSi4 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Ima2 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent Si(3), two equivalent Si(4), and two equivalent Si(5) atoms. Both Na(1)-Si(3) bond lengths are 3.26 Å. Both Na(1)-Si(4) bond lengths are 3.17 Å. Both Na(1)-Si(5) bond lengths are 3.12 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one Si(1), one Si(6), two equivalent Si(2), and two equivalent Si(3) atoms. The Na(2)-Si(1) bond length is 3.21 Å. The Na(2)-Si(6) bond length is 2.91 Å. There is one shorter (3.07 Å) and one longer (3.20 Å) Na(2)-Si(2) bond length. There is one shorter (3.03 Å) and one longer (3.18 Å) Na(2)-Si(3) bond length. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one Si(4), one Si(6), and two equivalent Si(3) atoms. The Na(3)-Si(4) bond length is 3.19 Å. The Na(3)-Si(6) bond length is 3.44 Å. Both Na(3)-Si(3) bond lengths are 3.36 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent Si(1), two equivalent Si(4), two equivalent Si(5), and two equivalent Si(6) atoms. Both Ba(1)-Si(1) bond lengths are 3.46 Å. Both Ba(1)-Si(4) bond lengths are 3.46 Å. Both Ba(1)-Si(5) bond lengths are 3.42 Å. Both Ba(1)-Si(6) bond lengths are 3.28 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Si(5), two equivalent Si(1), two equivalent Si(3), and four equivalent Si(2) atoms. The Ba(2)-Si(5) bond length is 3.53 Å. There is one shorter (3.42 Å) and one longer (3.70 Å) Ba(2)-Si(1) bond length. Both Ba(2)-Si(3) bond lengths are 3.60 Å. There are two shorter (3.43 Å) and two longer (3.56 Å) Ba(2)-Si(2) bond lengths. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Na(2), two equivalent Ba(1), two equivalent Ba(2), one Si(4), and two equivalent Si(2) atoms. The Si(1)-Si(4) bond length is 2.45 Å. Both Si(1)-Si(2) bond lengths are 2.41 Å. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to two equivalent Na(2), two equivalent Ba(2), one Si(1), one Si(2), and one Si(4) atom. The Si(2)-Si(2) bond length is 2.47 Å. The Si(2)-Si(4) bond length is 2.40 Å. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Na(1), one Na(3), two equivalent Na(2), one Ba(2), one Si(3), one Si(5), and one Si(6) atom. The Si(3)-Si(3) bond length is 2.45 Å. The Si(3)-Si(5) bond length is 2.41 Å. The Si(3)-Si(6) bond length is 2.41 Å. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to one Na(3), two equivalent Na(1), two equivalent Ba(1), one Si(1), and two equivalent Si(2) atoms. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to two equivalent Na(1), one Ba(2), two equivalent Ba(1), one Si(6), and two equivalent Si(3) atoms. The Si(5)-Si(6) bond length is 2.42 Å. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to one Na(3), two equivalent Na(2), two equivalent Ba(1), one Si(5), and two equivalent Si(3) atoms.