Ba3P4 crystallizes in the orthorhombic Fdd2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent P(1) and four equivalent P(2) atoms. In the second Ba site, Ba(2) is bonded to four equivalent P(1) and four equivalent P(2) atoms to form BaP8 hexagonal bipyramids that share corners with four equivalent Ba(2)P8 hexagonal bipyramids, corners with four equivalent P(2)Ba6P pentagonal bipyramids, and edges with two equivalent Ba(2)P8 hexagonal bipyramids. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to two equivalent Ba(2), four equivalent Ba(1), one P(1), and one P(2) atom. In the second P site, P(2) is bonded to two equivalent Ba(2), four equivalent Ba(1), and one P(1) atom to form distorted PBa6P pentagonal bipyramids that share corners with two equivalent Ba(2)P8 hexagonal bipyramids, corners with six equivalent P(2)Ba6P pentagonal bipyramids, and edges with six equivalent P(2)Ba6P pentagonal bipyramids.
Ba3P4 crystallizes in the orthorhombic Fdd2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent P(1) and four equivalent P(2) atoms. There are a spread of Ba(1)-P(1) bond distances ranging from 3.29-3.42 Å. There are a spread of Ba(1)-P(2) bond distances ranging from 3.27-3.50 Å. In the second Ba site, Ba(2) is bonded to four equivalent P(1) and four equivalent P(2) atoms to form BaP8 hexagonal bipyramids that share corners with four equivalent Ba(2)P8 hexagonal bipyramids, corners with four equivalent P(2)Ba6P pentagonal bipyramids, and edges with two equivalent Ba(2)P8 hexagonal bipyramids. There are two shorter (3.28 Å) and two longer (3.37 Å) Ba(2)-P(1) bond lengths. There are two shorter (3.17 Å) and two longer (3.53 Å) Ba(2)-P(2) bond lengths. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to two equivalent Ba(2), four equivalent Ba(1), one P(1), and one P(2) atom. The P(1)-P(1) bond length is 2.32 Å. The P(1)-P(2) bond length is 2.23 Å. In the second P site, P(2) is bonded to two equivalent Ba(2), four equivalent Ba(1), and one P(1) atom to form distorted PBa6P pentagonal bipyramids that share corners with two equivalent Ba(2)P8 hexagonal bipyramids, corners with six equivalent P(2)Ba6P pentagonal bipyramids, and edges with six equivalent P(2)Ba6P pentagonal bipyramids.