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DOE OSTI2020

Materials Data on Ba5P5I3 by Materials Project

Ba5P5I3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five P+1.40- and two equivalent I1- atoms to form distorted BaP5I2 pentagonal bipyramids that share corners with two equivalent PBa5P octahedra and faces with two equivalent BaP5I2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 116°. There are a spread of Ba–P bond distances ranging from 3.07–3.48 Å. Both Ba–I bond lengths are 3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six P+1.40- and three I1- atoms. There are a spread of Ba–P bond distances ranging from 3.17–3.58 Å. There are two shorter (3.59 Å) and one longer (3.65 Å) Ba–I bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five P+1.40- and three I1- atoms. There are a spread of Ba–P bond distances ranging from 3.24–3.42 Å. There are two shorter (3.61 Å) and one longer (3.66 Å) Ba–I bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six P+1.40- and three I1- atoms. There are a spread of Ba–P bond distances ranging from 3.29–3.58 Å. There are two shorter (3.67 Å) and one longer (3.94 Å) Ba–I bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to five P+1.40- and three equivalent I1- atoms to form distorted BaP5I3 hexagonal bipyramids that share corners with four PBa5P octahedra, edges with four equivalent BaP5I3 hexagonal bipyramids, and faces with two equivalent BaP5I3 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–114°. There are a spread of Ba–P bond distances ranging from 3.18–3.47 Å. There are two shorter (3.61 Å) and one longer (3.83 Å) Ba–I bond lengths. There are five inequivalent P+1.40- sites. In the first P+1.40- site, P+1.40- is bonded to five Ba2+ and one P+1.40- atom to form distorted PBa5P octahedra that share corners with two equivalent BaP5I3 hexagonal bipyramids, corners with two equivalent PBa5P octahedra, corners with seven IBa5 trigonal bipyramids, edges with four equivalent PBa5P octahedra, edges with four IBa5 trigonal bipyramids, and a faceface with one PBa5P octahedra. The corner-sharing octahedral tilt angles are 55°. The P–P bond length is 2.17 Å. In the second P+1.40- site, P+1.40- is bonded in a 6-coordinate geometry to six Ba2+ and two P+1.40- atoms. The P–P bond length is 2.18 Å. In the third P+1.40- site, P+1.40- is bonded to five Ba2+ and one P+1.40- atom to form distorted PBa5P octahedra that share corners with two equivalent BaP5I3 hexagonal bipyramids, corners with two equivalent PBa5P octahedra, corners with eight IBa5 trigonal bipyramids, edges with four PBa5P octahedra, edges with two equivalent IBa5 trigonal bipyramids, and a faceface with one PBa5P octahedra. The corner-sharing octahedral tilt angles are 55°. In the fourth P+1.40- site, P+1.40- is bonded to five Ba2+ and one P+1.40- atom to form distorted PBa5P octahedra that share corners with two equivalent BaP5I2 pentagonal bipyramids, a cornercorner with one IBa5 trigonal bipyramid, edges with four PBa5P octahedra, and edges with two equivalent IBa5 trigonal bipyramids. The P–P bond length is 2.18 Å. In the fifth P+1.40- site, P+1.40- is bonded in a 6-coordinate geometry to six Ba2+ and two P+1.40- atoms. The P–P bond length is 2.29 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to five Ba2+ atoms to form distorted IBa5 trigonal bipyramids that share corners with six PBa5P octahedra, edges with five PBa5P octahedra, and edges with four IBa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–44°. In the second I1- site, I1- is bonded to five Ba2+ atoms to form distorted IBa5 trigonal bipyramids that share corners with ten PBa5P octahedra, corners with two equivalent IBa5 trigonal bipyramids, edges with three equivalent PBa5P octahedra, and edges with four IBa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–65°. In the third I1- site, I1- is bonded in a square co-planar geometry to four Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2P7I by Materials Project

Ba2P7I crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to seven P+0.43- and four equivalent I1- atoms. There are a spread of Ba–P bond distances ranging from 3.41–3.55 Å. There are a spread of Ba–I bond distances ranging from 3.55–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight P+0.43- and one I1- atom. There are a spread of Ba–P bond distances ranging from 3.39–3.69 Å. The Ba–I bond length is 3.53 Å. There are five inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to one Ba2+ and three P+0.43- atoms. There are one shorter (2.17 Å) and two longer (2.25 Å) P–P bond lengths. In the second P+0.43- site, P+0.43- is bonded to one Ba2+ and three P+0.43- atoms to form PBaP3 tetrahedra that share corners with four equivalent IBa5 square pyramids and corners with four equivalent PBa3P2 trigonal bipyramids. There are two shorter (2.19 Å) and one longer (2.20 Å) P–P bond lengths. In the third P+0.43- site, P+0.43- is bonded to three equivalent Ba2+ and two P+0.43- atoms to form distorted PBa3P2 square pyramids that share corners with two equivalent PBa3P2 square pyramids, corners with three equivalent IBa5 square pyramids, corners with four equivalent PBa3P2 trigonal bipyramids, edges with two equivalent PBa3P2 square pyramids, and edges with two equivalent PBa3P2 trigonal bipyramids. In the fourth P+0.43- site, P+0.43- is bonded to three Ba2+ and two P+0.43- atoms to form PBa3P2 trigonal bipyramids that share corners with two equivalent PBa3P2 square pyramids, corners with three equivalent IBa5 square pyramids, corners with two equivalent PBaP3 tetrahedra, corners with two equivalent PBa3P2 trigonal bipyramids, an edgeedge with one PBa3P2 square pyramid, edges with three equivalent IBa5 square pyramids, and edges with three equivalent PBa3P2 trigonal bipyramids. The P–P bond length is 2.16 Å. In the fifth P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Ba2+ and three P+0.43- atoms. The P–P bond length is 2.35 Å. I1- is bonded to five Ba2+ atoms to form distorted IBa5 square pyramids that share corners with three equivalent PBa3P2 square pyramids, corners with four equivalent IBa5 square pyramids, corners with four equivalent PBaP3 tetrahedra, corners with six equivalent PBa3P2 trigonal bipyramids, edges with four equivalent IBa5 square pyramids, and edges with six equivalent PBa3P2 trigonal bipyramids.

36 MATERIALS SCIENCE↗