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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AlAs2 by Materials Project

AlAs2 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Al3+ is bonded to four As+1.50- atoms to form distorted corner-sharing AlAs4 tetrahedra. There are a spread of Al–As bond distances ranging from 2.49–2.55 Å. There are four inequivalent As+1.50- sites. In the first As+1.50- site, As+1.50- is bonded in a distorted linear geometry to two equivalent Al3+ atoms. In the second As+1.50- site, As+1.50- is bonded in a distorted bent 120 degrees geometry to two equivalent Al3+ atoms. In the third As+1.50- site, As+1.50- is bonded in a distorted water-like geometry to two equivalent Al3+ atoms. In the fourth As+1.50- site, As+1.50- is bonded in a distorted L-shaped geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(AlAs2)2 by Materials Project

Ca3Al2As4 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 As3- atoms to form distorted CaAs6 octahedra that share corners with eight equivalent AlAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, and edges with two equivalent AlAs4 tetrahedra. There are a spread of Ca–As bond distances ranging from 2.93–3.15 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Ca–As bond distances ranging from 2.88–3.61 Å. Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with four equivalent CaAs6 octahedra, corners with two equivalent AlAs4 tetrahedra, an edgeedge with one CaAs6 octahedra, and an edgeedge with one AlAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–64°. There are a spread of Al–As bond distances ranging from 2.48–2.57 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3(AlAs2)2 by Materials Project

Eu3Al2As4 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 As3- atoms to form distorted EuAs6 octahedra that share corners with seven EuAs6 octahedra, corners with six equivalent AlAs4 tetrahedra, edges with six equivalent EuAs6 octahedra, edges with three equivalent AlAs4 tetrahedra, and a faceface with one EuAs6 octahedra. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of Eu–As bond distances ranging from 3.02–3.48 Å. In the second Eu2+ site, Eu2+ is bonded to six As3- atoms to form EuAs6 octahedra that share corners with ten equivalent EuAs6 octahedra, corners with four equivalent AlAs4 tetrahedra, edges with two equivalent EuAs6 octahedra, edges with four equivalent AlAs4 tetrahedra, and faces with two equivalent EuAs6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Eu–As bond distances ranging from 3.02–3.18 Å. Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with eight EuAs6 octahedra, corners with two equivalent AlAs4 tetrahedra, edges with five EuAs6 octahedra, and an edgeedge with one AlAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–84°. There are a spread of Al–As bond distances ranging from 2.48–2.54 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to five Eu2+ and two equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to four Eu2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(AlAs2)2 by Materials Project

Ba3Al2As4 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 As3- atoms to form distorted BaAs6 pentagonal pyramids that share corners with four equivalent BaAs6 octahedra, corners with four equivalent BaAs6 pentagonal pyramids, corners with six equivalent AlAs4 tetrahedra, edges with two equivalent BaAs6 octahedra, edges with three equivalent BaAs6 pentagonal pyramids, edges with three equivalent AlAs4 tetrahedra, and a faceface with one BaAs6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–89°. There are a spread of Ba–As bond distances ranging from 3.25–3.61 Å. In the second Ba2+ site, Ba2+ is bonded to six As3- atoms to form BaAs6 octahedra that share corners with eight equivalent BaAs6 pentagonal pyramids, corners with eight equivalent AlAs4 tetrahedra, edges with four equivalent BaAs6 pentagonal pyramids, edges with two equivalent AlAs4 tetrahedra, and faces with two equivalent BaAs6 octahedra. There are a spread of Ba–As bond distances ranging from 3.26–3.47 Å. Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with four equivalent BaAs6 octahedra, corners with six equivalent BaAs6 pentagonal pyramids, an edgeedge with one BaAs6 octahedra, edges with three equivalent BaAs6 pentagonal pyramids, and edges with two equivalent AlAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–62°. There are a spread of Al–As bond distances ranging from 2.50–2.57 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five Ba2+ and two equivalent Al3+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(AlAs2)2 by Materials Project

Ca3Al2As4 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 As3- atoms to form CaAs6 octahedra that share corners with ten equivalent CaAs6 octahedra, corners with four equivalent AlAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, edges with four equivalent AlAs4 tetrahedra, and faces with two equivalent CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Ca–As bond distances ranging from 2.92–3.14 Å. In the second Ca2+ site, Ca2+ is bonded to six As3- atoms to form distorted CaAs6 octahedra that share corners with seven CaAs6 octahedra, corners with six equivalent AlAs4 tetrahedra, edges with six equivalent CaAs6 octahedra, edges with three equivalent AlAs4 tetrahedra, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 15–58°. There are a spread of Ca–As bond distances ranging from 2.93–3.40 Å. Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with eight CaAs6 octahedra, corners with two equivalent AlAs4 tetrahedra, edges with five CaAs6 octahedra, and an edgeedge with one AlAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–83°. There are a spread of Al–As bond distances ranging from 2.46–2.53 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(AlAs2)2 by Materials Project

Sr3Al2As4 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 As3- atoms to form distorted SrAs6 octahedra that share corners with seven SrAs6 octahedra, corners with six equivalent AlAs4 tetrahedra, edges with six equivalent SrAs6 octahedra, edges with three equivalent AlAs4 tetrahedra, and a faceface with one SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 16–62°. There are a spread of Sr–As bond distances ranging from 3.09–3.57 Å. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form SrAs6 octahedra that share corners with ten equivalent SrAs6 octahedra, corners with four equivalent AlAs4 tetrahedra, edges with two equivalent SrAs6 octahedra, edges with four equivalent AlAs4 tetrahedra, and faces with two equivalent SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 31–62°. There are a spread of Sr–As bond distances ranging from 3.10–3.26 Å. Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with eight SrAs6 octahedra, corners with two equivalent AlAs4 tetrahedra, edges with five SrAs6 octahedra, and an edgeedge with one AlAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–85°. There are a spread of Al–As bond distances ranging from 2.50–2.56 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to five Sr2+ and two equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗