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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3P14 by Materials Project

Ba3P14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to ten P+0.43- atoms. There are a spread of Ba–P bond distances ranging from 3.33–3.77 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight P+0.43- atoms. There are a spread of Ba–P bond distances ranging from 3.31–3.44 Å. There are seven inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three P+0.43- atoms. There are a spread of P–P bond distances ranging from 2.17–2.31 Å. In the second 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 one longer (2.24 Å) P–P bond lengths. In the third P+0.43- site, P+0.43- is bonded in a see-saw-like geometry to two Ba2+ and two P+0.43- atoms. There are one shorter (2.16 Å) and one longer (2.20 Å) P–P bond lengths. In the fourth P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Ba2+ and three P+0.43- atoms. In the fifth P+0.43- site, P+0.43- is bonded to one Ba2+ and three P+0.43- atoms to form distorted corner-sharing PBaP3 tetrahedra. Both P–P bond lengths are 2.21 Å. In the sixth 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 PBaP3 tetrahedra, corners with four PBa3P2 trigonal bipyramids, and edges with three PBa3P2 trigonal bipyramids. In the seventh 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 PBaP3 tetrahedra, corners with six PBa3P2 trigonal bipyramids, and edges with two equivalent PBa3P2 trigonal bipyramids.

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↗
DOE OSTI2020

Materials Data on Ba5P4 by Materials Project

Ba5P4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P+2.50- atoms to form corner-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Ba–P bond distances ranging from 3.29–3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P+2.50- atoms. There are a spread of Ba–P bond distances ranging from 3.24–3.72 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P+2.50- atoms. There are a spread of Ba–P bond distances ranging from 3.24–3.85 Å. There are three inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one P+2.50- atom. The P–P bond length is 2.30 Å. In the second P+2.50- site, P+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one P+2.50- atom. In the third P+2.50- site, P+2.50- is bonded to seven Ba2+ atoms to form a mixture of distorted edge and corner-sharing PBa7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaP10 by Materials Project

BaP10 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve P+0.20- atoms. There are a spread of Ba–P bond distances ranging from 3.34–3.95 Å. There are eight inequivalent P+0.20- sites. In the first P+0.20- site, P+0.20- is bonded to one Ba2+ and three P+0.20- atoms to form PBaP3 tetrahedra that share corners with nine PBaP3 tetrahedra, corners with five PBa2P2 trigonal pyramids, and an edgeedge with one PBaP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.23–2.26 Å. In the second P+0.20- site, P+0.20- is bonded to two equivalent Ba2+ and two P+0.20- atoms to form PBa2P2 tetrahedra that share corners with fourteen PBaP3 tetrahedra, corners with eight PBa2P2 trigonal pyramids, and an edgeedge with one PBa2P2 trigonal pyramid. There are one shorter (2.16 Å) and one longer (2.17 Å) P–P bond lengths. In the third P+0.20- site, P+0.20- is bonded to one Ba2+ and three P+0.20- atoms to form PBaP3 tetrahedra that share corners with eleven PBaP3 tetrahedra and corners with four PBa2P2 trigonal pyramids. There are one shorter (2.21 Å) and two longer (2.24 Å) P–P bond lengths. In the fourth P+0.20- site, P+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and three P+0.20- atoms. In the fifth P+0.20- site, P+0.20- is bonded to two equivalent Ba2+ and two P+0.20- atoms to form distorted PBa2P2 trigonal pyramids that share corners with fourteen PBaP3 tetrahedra, corners with four PBa2P2 trigonal pyramids, an edgeedge with one PBa2P2 tetrahedra, and edges with two equivalent PBaP3 trigonal pyramids. The P–P bond length is 2.20 Å. In the sixth P+0.20- site, P+0.20- is bonded to one Ba2+ and three P+0.20- atoms to form PBaP3 tetrahedra that share corners with seven PBaP3 tetrahedra and corners with six PBa2P2 trigonal pyramids. In the seventh P+0.20- site, P+0.20- is bonded to one Ba2+ and three P+0.20- atoms to form distorted PBaP3 tetrahedra that share corners with ten PBaP3 tetrahedra and corners with four PBa2P2 trigonal pyramids. Both P–P bond lengths are 2.21 Å. In the eighth P+0.20- site, P+0.20- is bonded to one Ba2+ and three P+0.20- atoms to form distorted PBaP3 trigonal pyramids that share corners with nine PBaP3 tetrahedra, corners with two PBa2P2 trigonal pyramids, and edges with two PBaP3 trigonal pyramids.

36 MATERIALS SCIENCE↗
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 BaP3 by Materials Project

BaP3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten P+0.67- atoms. There are a spread of Ba–P bond distances ranging from 3.25–3.64 Å. There are two inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and three P+0.67- atoms. There are two shorter (2.20 Å) and one longer (2.25 Å) P–P bond lengths. In the second P+0.67- site, P+0.67- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two P+0.67- atoms. The P–P bond length is 2.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3P2 by Materials Project

Ba3P2 is alpha Rhenium trioxide-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one phosphine molecule and one Ba3P framework. In the Ba3P framework, Ba2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Ba–P bond lengths are 3.02 Å. P3- is bonded to six equivalent Ba2+ atoms to form corner-sharing PBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaP2 by Materials Project

BaP2 crystallizes in the monoclinic P2_1/c 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 P1- atoms. There are a spread of Ba–P bond distances ranging from 3.28–3.44 Å. In the second Ba2+ site, Ba2+ is bonded to six P1- atoms to form BaP6 octahedra that share corners with four equivalent PBa4P2 octahedra. The corner-sharing octahedra tilt angles range from 30–82°. There are four shorter (3.28 Å) and two longer (3.31 Å) Ba–P bond lengths. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded in a 6-coordinate geometry to four Ba2+ and two P1- atoms. There are one shorter (2.21 Å) and one longer (2.28 Å) P–P bond lengths. In the second P1- site, P1- is bonded in a 5-coordinate geometry to three Ba2+ and two P1- atoms. The P–P bond length is 2.22 Å. In the third P1- site, P1- is bonded to four Ba2+ and two P1- atoms to form distorted PBa4P2 octahedra that share corners with two equivalent BaP6 octahedra and corners with seven equivalent PBa4P2 octahedra. The corner-sharing octahedra tilt angles range from 0–104°.

36 MATERIALS SCIENCE↗