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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaP8 by Materials Project

BaP8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven P+0.25- atoms. There are a spread of Ba–P bond distances ranging from 3.27–3.60 Å. There are eight inequivalent P+0.25- sites. In the first P+0.25- site, P+0.25- is bonded to one Ba2+ and three P+0.25- atoms to form a mixture of edge and corner-sharing PBaP3 trigonal pyramids. There are one shorter (2.18 Å) and two longer (2.24 Å) P–P bond lengths. In the second P+0.25- site, P+0.25- is bonded to one Ba2+ and three P+0.25- atoms to form distorted corner-sharing PBaP3 trigonal pyramids. There are a spread of P–P bond distances ranging from 2.19–2.25 Å. In the third P+0.25- site, P+0.25- is bonded to one Ba2+ and three P+0.25- atoms to form corner-sharing PBaP3 tetrahedra. There are one shorter (2.19 Å) and one longer (2.30 Å) P–P bond lengths. In the fourth P+0.25- site, P+0.25- is bonded to one Ba2+ and three P+0.25- atoms to form corner-sharing PBaP3 tetrahedra. There are one shorter (2.23 Å) and one longer (2.29 Å) P–P bond lengths. In the fifth P+0.25- site, P+0.25- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two P+0.25- atoms. The P–P bond length is 2.22 Å. In the sixth P+0.25- site, P+0.25- is bonded in a rectangular see-saw-like geometry to one Ba2+ and three P+0.25- atoms. The P–P bond length is 2.24 Å. In the seventh P+0.25- site, P+0.25- is bonded to two equivalent Ba2+ and two P+0.25- atoms to form PBa2P2 tetrahedra that share corners with five PBaP3 tetrahedra, corners with eight PBaP3 trigonal pyramids, and an edgeedge with one PBa2P2 tetrahedra. In the eighth P+0.25- site, P+0.25- is bonded to one Ba2+ and three P+0.25- atoms to form a mixture of edge and corner-sharing PBaP3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5P9 by Materials Project

Ba5P9 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine P+1.11- atoms. There are a spread of Ba–P bond distances ranging from 3.28–3.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten P+1.11- atoms. There are a spread of Ba–P bond distances ranging from 3.38–3.78 Å. In the third Ba2+ site, Ba2+ is bonded to eight P+1.11- atoms to form distorted BaP8 hexagonal bipyramids that share corners with two equivalent BaP8 hexagonal bipyramids, corners with two equivalent PBa6P pentagonal bipyramids, edges with two equivalent BaP8 hexagonal bipyramids, and a faceface with one BaP8 hexagonal bipyramid. There are a spread of Ba–P bond distances ranging from 3.17–3.68 Å. There are five inequivalent P+1.11- sites. In the first P+1.11- site, P+1.11- is bonded in a 7-coordinate geometry to five Ba2+ and two P+1.11- atoms. There are one shorter (2.18 Å) and one longer (2.20 Å) P–P bond lengths. In the second P+1.11- site, P+1.11- is bonded in a 6-coordinate geometry to five Ba2+ and two P+1.11- atoms. There are one shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the third P+1.11- site, P+1.11- is bonded to six Ba2+ and one P+1.11- atom to form distorted PBa6P pentagonal bipyramids that share corners with two equivalent BaP8 hexagonal bipyramids, corners with six equivalent PBa6P pentagonal bipyramids, and a faceface with one PBa6P pentagonal bipyramid. In the fourth P+1.11- site, P+1.11- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent P+1.11- atoms. In the fifth P+1.11- site, P+1.11- is bonded in a 5-coordinate geometry to five Ba2+ and two P+1.11- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3P4 by Materials Project

Ba3P4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight P+1.50- atoms. There are a spread of Ba–P bond distances ranging from 3.27–3.51 Å. In the second Ba2+ site, Ba2+ is bonded to eight P+1.50- atoms to form BaP8 hexagonal bipyramids that share corners with four equivalent BaP8 hexagonal bipyramids, corners with four equivalent PBa6P pentagonal bipyramids, and edges with two equivalent BaP8 hexagonal bipyramids. There are a spread of Ba–P bond distances ranging from 3.17–3.53 Å. There are two inequivalent P+1.50- sites. In the first P+1.50- site, P+1.50- is bonded in a 8-coordinate geometry to six Ba2+ and two P+1.50- atoms. There are one shorter (2.24 Å) and one longer (2.34 Å) P–P bond lengths. In the second P+1.50- site, P+1.50- is bonded to six Ba2+ and one P+1.50- atom to form distorted PBa6P pentagonal bipyramids that share corners with two equivalent BaP8 hexagonal bipyramids, corners with six equivalent PBa6P pentagonal bipyramids, and edges with six equivalent PBa6P pentagonal bipyramids.

36 MATERIALS SCIENCE↗