Materials Data on Ba3InAs3 by Materials Project
Ba3InAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six As3- atoms to form BaAs6 octahedra that share corners with five equivalent BaAs5 square pyramids, corners with three equivalent InAs4 tetrahedra, corners with six equivalent BaAs5 trigonal bipyramids, edges with four equivalent BaAs6 octahedra, an edgeedge with one BaAs5 square pyramid, edges with two equivalent InAs4 tetrahedra, an edgeedge with one BaAs5 trigonal bipyramid, and a faceface with one BaAs5 trigonal bipyramid. There are a spread of Ba–As bond distances ranging from 3.28–3.61 Å. In the second Ba2+ site, Ba2+ is bonded to five As3- atoms to form BaAs5 square pyramids that share corners with five equivalent BaAs6 octahedra, corners with two equivalent InAs4 tetrahedra, corners with five equivalent BaAs5 trigonal bipyramids, an edgeedge with one BaAs6 octahedra, edges with four equivalent BaAs5 square pyramids, edges with three equivalent InAs4 tetrahedra, and an edgeedge with one BaAs5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Ba–As bond distances ranging from 3.28–3.50 Å. In the third Ba2+ site, Ba2+ is bonded to five As3- atoms to form distorted BaAs5 trigonal bipyramids that share corners with six equivalent BaAs6 octahedra, corners with five equivalent BaAs5 square pyramids, corners with two equivalent InAs4 tetrahedra, an edgeedge with one BaAs6 octahedra, an edgeedge with one BaAs5 square pyramid, edges with two equivalent InAs4 tetrahedra, edges with two equivalent BaAs5 trigonal bipyramids, and a faceface with one BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 22–65°. There are two shorter (3.28 Å) and three longer (3.43 Å) Ba–As bond lengths. In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with three equivalent BaAs6 octahedra, corners with two equivalent BaAs5 square pyramids, corners with two equivalent InAs4 tetrahedra, corners with two equivalent BaAs5 trigonal bipyramids, edges with two equivalent BaAs6 octahedra, edges with three equivalent BaAs5 square pyramids, and edges with two equivalent BaAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of In–As bond distances ranging from 2.72–2.83 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded to six Ba2+ and one In3+ atom to form distorted AsBa6In pentagonal bipyramids that share corners with six equivalent AsBa5In octahedra, an edgeedge with one AsBa5In octahedra, a faceface with one AsBa5In octahedra, and faces with two equivalent AsBa6In pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 8–87°. In the second As3- site, As3- is bonded to five Ba2+ and one In3+ atom to form AsBa5In octahedra that share corners with six equivalent AsBa6In pentagonal bipyramids, edges with four equivalent AsBa5In octahedra, an edgeedge with one AsBa6In pentagonal bipyramid, and a faceface with one AsBa6In pentagonal bipyramid. In the third As3- site, As3- is bonded in a 7-coordinate geometry to five Ba2+ and two equivalent In3+ atoms.