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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnAs2 by Materials Project

ZnAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As1- atoms to form ZnAs4 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.45–2.51 Å. In the second Zn2+ site, Zn2+ is bonded to four As1- atoms to form ZnAs4 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.49–2.54 Å. There are four inequivalent As1- sites. In the first As1- site, As1- is bonded to two equivalent Zn2+ and two As1- atoms to form distorted AsZn2As2 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra. Both As–As bond lengths are 2.49 Å. In the second As1- site, As1- is bonded in a 4-coordinate geometry to two Zn2+ and two As1- atoms. The As–As bond length is 2.46 Å. In the third As1- site, As1- is bonded in a 4-coordinate geometry to two Zn2+ and two As1- atoms. The As–As bond length is 2.45 Å. In the fourth As1- site, As1- is bonded to two equivalent Zn2+ and two As1- atoms to form distorted AsZn2As2 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(ZnAs2)2 by Materials Project

Ba3Zn2As4 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 ZnAs4 tetrahedra, an edgeedge with one BaAs6 octahedra, edges with four equivalent BaAs7 pentagonal bipyramids, edges with three equivalent ZnAs4 tetrahedra, a faceface with one BaAs6 octahedra, and faces with three equivalent BaAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of Ba–As bond distances ranging from 3.38–3.61 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 ZnAs4 tetrahedra, edges with two equivalent BaAs6 octahedra, edges with two equivalent BaAs7 pentagonal bipyramids, edges with four equivalent ZnAs4 tetrahedra, and faces with two equivalent BaAs7 pentagonal bipyramids. There are two shorter (3.25 Å) and four longer (3.32 Å) Ba–As bond lengths. Zn2+ is bonded to four As+2.50- atoms to form ZnAs4 tetrahedra that share a cornercorner with one BaAs6 octahedra, corners with seven equivalent BaAs7 pentagonal bipyramids, corners with two equivalent ZnAs4 tetrahedra, edges with two equivalent BaAs6 octahedra, edges with three equivalent BaAs7 pentagonal bipyramids, and edges with two equivalent ZnAs4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zn–As bond distances ranging from 2.60–2.71 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 Zn2+ atoms. In the second As+2.50- site, As+2.50- is bonded in a 8-coordinate geometry to six Ba2+, one Zn2+, and one As+2.50- atom. The As–As bond length is 2.52 Å.

36 MATERIALS SCIENCE↗