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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr(GaAs)2 by Materials Project

Sr(GaAs)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As3- atoms to form edge-sharing SrAs6 octahedra. There are two shorter (3.09 Å) and four longer (3.15 Å) Sr–As bond lengths. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form edge-sharing SrAs6 octahedra. There are four shorter (3.11 Å) and two longer (3.15 Å) Sr–As bond lengths. In the third Sr2+ site, Sr2+ is bonded to six As3- atoms to form edge-sharing SrAs6 octahedra. There are a spread of Sr–As bond distances ranging from 3.17–3.26 Å. There are four inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.54 Å) and two longer (2.58 Å) Ga–As bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.54 Å) and two longer (2.56 Å) Ga–As bond lengths. In the third Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are two shorter (2.56 Å) and one longer (2.58 Å) Ga–As bond lengths. In the fourth Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. All Ga–As bond lengths are 2.58 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to three Sr2+ and three Ga2+ atoms to form a mixture of corner and edge-sharing AsSr3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 0–78°. In the second As3- site, As3- is bonded to three Sr2+ and three Ga2+ atoms to form a mixture of corner and edge-sharing AsSr3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the third As3- site, As3- is bonded to three Sr2+ and three Ga2+ atoms to form a mixture of corner and edge-sharing AsSr3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the fourth As3- site, As3- is bonded to three Sr2+ and three Ga2+ atoms to form a mixture of corner and edge-sharing AsSr3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 0–78°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3GaAs3 by Materials Project

Sr3GaAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As3- atoms to form distorted SrAs6 octahedra that share corners with five equivalent SrAs6 octahedra, corners with four equivalent GaAs4 tetrahedra, edges with eight SrAs6 octahedra, and a faceface with one GaAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Sr–As bond distances ranging from 3.19–3.50 Å. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form distorted SrAs6 octahedra that share corners with five equivalent SrAs6 octahedra, corners with four equivalent GaAs4 tetrahedra, edges with eight SrAs6 octahedra, and a faceface with one GaAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–25°. There are a spread of Sr–As bond distances ranging from 3.17–3.52 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Sr–As bond distances ranging from 3.16–3.46 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Sr–As bond distances ranging from 3.18–3.43 Å. Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with eight SrAs6 octahedra, an edgeedge with one GaAs4 tetrahedra, and faces with two SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Ga–As bond distances ranging from 2.52–2.57 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to six Sr2+ and two equivalent Ga3+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to six Sr2+ and two equivalent Ga3+ atoms. In the third As3- site, As3- is bonded to six Sr2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing AsSr6Ga pentagonal bipyramids. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(GaAs2)2 by Materials Project

Sr3Ga2As4 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 GaAs4 tetrahedra, edges with six equivalent SrAs6 octahedra, edges with three equivalent GaAs4 tetrahedra, and a faceface with one SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 17–60°. There are a spread of Sr–As bond distances ranging from 3.10–3.56 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 GaAs4 tetrahedra, edges with two equivalent SrAs6 octahedra, edges with four equivalent GaAs4 tetrahedra, and faces with two equivalent SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Sr–As bond distances ranging from 3.09–3.26 Å. Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with eight SrAs6 octahedra, corners with two equivalent GaAs4 tetrahedra, edges with five SrAs6 octahedra, and an edgeedge with one GaAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–84°. There are a spread of Ga–As bond distances ranging from 2.50–2.58 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to five Sr2+ and two equivalent Ga3+ atoms to form distorted AsSr5Ga2 pentagonal bipyramids that share corners with two equivalent AsSr5Ga2 pentagonal bipyramids, corners with four equivalent AsSr4Ga2 pentagonal pyramids, edges with five equivalent AsSr5Ga2 pentagonal bipyramids, edges with six equivalent AsSr4Ga2 pentagonal pyramids, and a faceface with one AsSr5Ga2 pentagonal bipyramid. In the second As3- site, As3- is bonded to four Sr2+ and two equivalent Ga3+ atoms to form distorted AsSr4Ga2 pentagonal pyramids that share corners with four equivalent AsSr5Ga2 pentagonal bipyramids, corners with two equivalent AsSr4Ga2 pentagonal pyramids, edges with six equivalent AsSr5Ga2 pentagonal bipyramids, and edges with four equivalent AsSr4Ga2 pentagonal pyramids.

36 MATERIALS SCIENCE↗