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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba(CdAs)2 by Materials Project

Ba(CdAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent As3- atoms to form BaAs6 octahedra that share corners with twelve equivalent CdAs4 tetrahedra, edges with six equivalent BaAs6 octahedra, and edges with six equivalent CdAs4 tetrahedra. All Ba–As bond lengths are 3.35 Å. Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with six equivalent BaAs6 octahedra, corners with six equivalent CdAs4 tetrahedra, edges with three equivalent BaAs6 octahedra, and edges with three equivalent CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are three shorter (2.78 Å) and one longer (2.85 Å) Cd–As bond lengths. As3- is bonded to three equivalent Ba2+ and four equivalent Cd2+ atoms to form a mixture of distorted corner and edge-sharing AsBa3Cd4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Cd2As3 by Materials Project

Ba2Cd2As3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six As+2.67- atoms to form BaAs6 octahedra that share corners with six equivalent BaAs7 pentagonal bipyramids, corners with seven CdAs4 tetrahedra, edges with four equivalent BaAs6 octahedra, an edgeedge with one BaAs7 pentagonal bipyramid, edges with five CdAs4 tetrahedra, and a faceface with one BaAs7 pentagonal bipyramid. There are a spread of Ba–As bond distances ranging from 3.30–3.41 Å. In the second Ba2+ site, Ba2+ is bonded to seven As+2.67- atoms to form BaAs7 pentagonal bipyramids that share corners with six equivalent BaAs6 octahedra, corners with seven CdAs4 tetrahedra, an edgeedge with one BaAs6 octahedra, edges with four equivalent BaAs7 pentagonal bipyramids, edges with three CdAs4 tetrahedra, a faceface with one BaAs6 octahedra, and faces with three equivalent BaAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Ba–As bond distances ranging from 3.42–3.55 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As+2.67- atoms to form CdAs4 tetrahedra that share corners with three equivalent BaAs6 octahedra, corners with three equivalent BaAs7 pentagonal bipyramids, corners with four CdAs4 tetrahedra, edges with three equivalent BaAs6 octahedra, edges with two equivalent BaAs7 pentagonal bipyramids, and edges with two equivalent CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of Cd–As bond distances ranging from 2.76–2.93 Å. In the second Cd2+ site, Cd2+ is bonded to four As+2.67- atoms to form CdAs4 tetrahedra that share corners with four equivalent BaAs6 octahedra, corners with four equivalent BaAs7 pentagonal bipyramids, corners with four CdAs4 tetrahedra, edges with two equivalent BaAs6 octahedra, an edgeedge with one BaAs7 pentagonal bipyramid, and edges with three CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–56°. There are a spread of Cd–As bond distances ranging from 2.77–2.96 Å. There are three inequivalent As+2.67- sites. In the first As+2.67- site, As+2.67- is bonded in a 8-coordinate geometry to six Ba2+, one Cd2+, and one As+2.67- atom. The As–As bond length is 2.53 Å. In the second As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to four Ba2+ and three Cd2+ atoms. In the third As+2.67- site, As+2.67- is bonded to three equivalent Ba2+ and four Cd2+ atoms to form distorted edge-sharing AsBa3Cd4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(CdAs2)2 by Materials Project

Ba3Cd2As4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven As+2.50- atoms to form BaAs7 pentagonal bipyramids that share corners with six equivalent BaAs6 octahedra, corners with seven equivalent CdAs4 tetrahedra, an edgeedge with one BaAs6 octahedra, edges with four equivalent BaAs7 pentagonal bipyramids, edges with three equivalent CdAs4 tetrahedra, a faceface with one BaAs6 octahedra, and faces with three equivalent BaAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Ba–As bond distances ranging from 3.44–3.57 Å. In the second Ba2+ site, Ba2+ is bonded to six As+2.50- atoms to form BaAs6 octahedra that share corners with twelve equivalent BaAs7 pentagonal bipyramids, corners with two equivalent CdAs4 tetrahedra, edges with two equivalent BaAs6 octahedra, edges with two equivalent BaAs7 pentagonal bipyramids, edges with four equivalent CdAs4 tetrahedra, and faces with two equivalent BaAs7 pentagonal bipyramids. There are two shorter (3.32 Å) and four longer (3.38 Å) Ba–As bond lengths. Cd2+ is bonded to four As+2.50- atoms to form CdAs4 tetrahedra that share a cornercorner with one BaAs6 octahedra, corners with seven equivalent BaAs7 pentagonal bipyramids, corners with two equivalent CdAs4 tetrahedra, edges with two equivalent BaAs6 octahedra, edges with three equivalent BaAs7 pentagonal bipyramids, and edges with two equivalent CdAs4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cd–As bond distances ranging from 2.79–2.86 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded in a 7-coordinate geometry to four Ba2+ and three equivalent Cd2+ atoms. In the second As+2.50- site, As+2.50- is bonded in a 8-coordinate geometry to six Ba2+, one Cd2+, and one As+2.50- atom. The As–As bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CdAs2 by Materials Project

Ba2CdAs2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five As3- atoms to form BaAs5 trigonal bipyramids that share corners with four equivalent CdAs4 tetrahedra, corners with eleven BaAs5 trigonal bipyramids, edges with three equivalent CdAs4 tetrahedra, and edges with four BaAs5 trigonal bipyramids. There are a spread of Ba–As bond distances ranging from 3.25–3.46 Å. In the second Ba2+ site, Ba2+ is bonded to five As3- atoms to form distorted BaAs5 trigonal bipyramids that share corners with two equivalent CdAs4 tetrahedra, corners with eleven BaAs5 trigonal bipyramids, edges with four equivalent CdAs4 tetrahedra, and edges with six BaAs5 trigonal bipyramids. There are a spread of Ba–As bond distances ranging from 3.23–3.41 Å. Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with four equivalent CdAs4 tetrahedra, corners with six BaAs5 trigonal bipyramids, and edges with seven BaAs5 trigonal bipyramids. There are a spread of Cd–As bond distances ranging from 2.78–3.00 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Cd2+ atoms. In the second As3- site, As3- is bonded to four Ba2+ and two equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing AsBa4Cd2 octahedra. The corner-sharing octahedral tilt angles are 68°.

36 MATERIALS SCIENCE↗