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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr3(AlP2)2 by Materials Project

Sr3(AlP2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six P3- atoms to form distorted SrP6 octahedra that share corners with seven SrP6 octahedra, corners with six equivalent AlP4 tetrahedra, edges with six equivalent SrP6 octahedra, edges with three equivalent AlP4 tetrahedra, and a faceface with one SrP6 octahedra. The corner-sharing octahedra tilt angles range from 17–64°. There are a spread of Sr–P bond distances ranging from 3.02–3.52 Å. In the second Sr2+ site, Sr2+ is bonded to six P3- atoms to form SrP6 octahedra that share corners with ten equivalent SrP6 octahedra, corners with four equivalent AlP4 tetrahedra, edges with two equivalent SrP6 octahedra, edges with four equivalent AlP4 tetrahedra, and faces with two equivalent SrP6 octahedra. The corner-sharing octahedra tilt angles range from 29–64°. There are four shorter (3.04 Å) and two longer (3.18 Å) Sr–P bond lengths. Al3+ is bonded to four P3- atoms to form AlP4 tetrahedra that share corners with eight SrP6 octahedra, corners with two equivalent AlP4 tetrahedra, edges with five SrP6 octahedra, and an edgeedge with one AlP4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–85°. There are a spread of Al–P bond distances ranging from 2.39–2.45 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to five Sr2+ and two equivalent Al3+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlP2 by Materials Project

AlP2 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Al3+ is bonded in a 5-coordinate geometry to five P+1.50- atoms. There are a spread of Al–P bond distances ranging from 2.38–2.92 Å. There are four inequivalent P+1.50- sites. In the first P+1.50- site, P+1.50- is bonded in a distorted linear geometry to four equivalent Al3+ and two equivalent P+1.50- atoms. Both P–P bond lengths are 2.40 Å. In the second P+1.50- site, P+1.50- is bonded in a distorted bent 120 degrees geometry to two equivalent Al3+ and two equivalent P+1.50- atoms. Both P–P bond lengths are 2.38 Å. In the third P+1.50- site, P+1.50- is bonded in a distorted L-shaped geometry to two equivalent Al3+ and two equivalent P+1.50- atoms. In the fourth P+1.50- site, P+1.50- is bonded in a distorted water-like geometry to two equivalent Al3+ and two equivalent P+1.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3(AlP2)2 by Materials Project

Eu3Al2P4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six P3- atoms to form distorted EuP6 octahedra that share corners with seven EuP6 octahedra, corners with six equivalent AlP4 tetrahedra, edges with six equivalent EuP6 octahedra, edges with three equivalent AlP4 tetrahedra, and a faceface with one EuP6 octahedra. The corner-sharing octahedra tilt angles range from 16–61°. There are a spread of Eu–P bond distances ranging from 2.96–3.41 Å. In the second Eu2+ site, Eu2+ is bonded to six P3- atoms to form EuP6 octahedra that share corners with ten equivalent EuP6 octahedra, corners with four equivalent AlP4 tetrahedra, edges with two equivalent EuP6 octahedra, edges with four equivalent AlP4 tetrahedra, and faces with two equivalent EuP6 octahedra. The corner-sharing octahedra tilt angles range from 32–61°. There are a spread of Eu–P bond distances ranging from 2.95–3.11 Å. Al3+ is bonded to four P3- atoms to form AlP4 tetrahedra that share corners with eight EuP6 octahedra, corners with two equivalent AlP4 tetrahedra, edges with five EuP6 octahedra, and an edgeedge with one AlP4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–85°. There are a spread of Al–P bond distances ranging from 2.39–2.45 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to five Eu2+ and two equivalent Al3+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to four Eu2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(AlP2)2 by Materials Project

Ca3Al2P4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six P3- atoms to form distorted CaP6 octahedra that share corners with seven CaP6 octahedra, corners with six equivalent AlP4 tetrahedra, edges with six equivalent CaP6 octahedra, edges with three equivalent AlP4 tetrahedra, and a faceface with one CaP6 octahedra. The corner-sharing octahedra tilt angles range from 15–58°. There are a spread of Ca–P bond distances ranging from 2.85–3.31 Å. In the second Ca2+ site, Ca2+ is bonded to six P3- atoms to form CaP6 octahedra that share corners with ten equivalent CaP6 octahedra, corners with four equivalent AlP4 tetrahedra, edges with two equivalent CaP6 octahedra, edges with four equivalent AlP4 tetrahedra, and faces with two equivalent CaP6 octahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Ca–P bond distances ranging from 2.84–3.05 Å. Al3+ is bonded to four P3- atoms to form AlP4 tetrahedra that share corners with eight CaP6 octahedra, corners with two equivalent AlP4 tetrahedra, edges with five CaP6 octahedra, and an edgeedge with one AlP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–83°. There are a spread of Al–P bond distances ranging from 2.37–2.42 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Al3+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(AlP2)2 by Materials Project

Ba3Al2P4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P3- atoms to form distorted BaP6 pentagonal pyramids that share corners with four equivalent BaP6 octahedra, corners with four equivalent BaP6 pentagonal pyramids, corners with six equivalent AlP4 tetrahedra, edges with two equivalent BaP6 octahedra, edges with three equivalent BaP6 pentagonal pyramids, edges with three equivalent AlP4 tetrahedra, and a faceface with one BaP6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–88°. There are a spread of Ba–P bond distances ranging from 3.17–3.56 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form BaP6 octahedra that share corners with eight equivalent BaP6 pentagonal pyramids, corners with eight equivalent AlP4 tetrahedra, edges with four equivalent BaP6 pentagonal pyramids, edges with two equivalent AlP4 tetrahedra, and faces with two equivalent BaP6 octahedra. There are a spread of Ba–P bond distances ranging from 3.19–3.43 Å. Al3+ is bonded to four P3- atoms to form AlP4 tetrahedra that share corners with four equivalent BaP6 octahedra, corners with six equivalent BaP6 pentagonal pyramids, an edgeedge with one BaP6 octahedra, edges with three equivalent BaP6 pentagonal pyramids, and edges with two equivalent AlP4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–64°. There are a spread of Al–P bond distances ranging from 2.39–2.47 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Al3+ atoms. In the second P3- site, P3- is bonded in a 7-coordinate geometry to five Ba2+ and two equivalent Al3+ atoms. In the third P3- site, P3- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗