Materials Data on Ba5Na(GaSb3)2 by Materials Project

Abstract

NaBa5(GaSb3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six Sb+2.83- atoms to form NaSb6 octahedra that share corners with six equivalent BaSb6 octahedra, corners with two equivalent BaSb7 pentagonal bipyramids, corners with four equivalent GaSb4 tetrahedra, edges with two equivalent NaSb6 octahedra, faces with two equivalent BaSb6 octahedra, faces with two equivalent BaSb7 pentagonal bipyramids, and faces with two equivalent GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of Na–Sb bond distances ranging from 3.40–3.54 Å. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb+2.83- atoms to form BaSb6 octahedra that share corners with two equivalent BaSb6 octahedra, corners with three equivalent NaSb6 octahedra, a cornercorner with one BaSb7 pentagonal bipyramid, corners with two equivalent GaSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, edges with three GaSb4 tetrahedra, a faceface with one NaSb6 octahedra, and faces with two equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of Ba–Sb bond distances ranging from 3.37–3.64 Å. In the second Ba2+ site, Ba2+ is bonded to seven Sb+2.83- atoms to form BaSb7 pentagonal bipyramids that share corners with two equivalent NaSb6 octahedra, corners with two equivalent BaSb6 octahedra, corners with six GaSb4 tetrahedra, edges with two equivalent BaSb7 pentagonal bipyramids, an edgeedge with one GaSb4 tetrahedra, faces with two equivalent NaSb6 octahedra, and faces with four equivalent BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ba–Sb bond distances ranging from 3.37–3.93 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Sb+2.83- atoms. There are a spread of Ba–Sb bond distances ranging from 3.67–3.98 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb+2.83- atoms to form GaSb4 tetrahedra that share corners with four equivalent NaSb6 octahedra, corners with three equivalent BaSb7 pentagonal bipyramids, a cornercorner with one GaSb4 tetrahedra, edges with four equivalent BaSb6 octahedra, and an edgeedge with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are two shorter (2.78 Å) and two longer (2.83 Å) Ga–Sb bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Sb+2.83- atoms to form GaSb4 tetrahedra that share corners with four equivalent BaSb6 octahedra, corners with three equivalent BaSb7 pentagonal bipyramids, a cornercorner with one GaSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, an edgeedge with one BaSb7 pentagonal bipyramid, an edgeedge with one GaSb4 tetrahedra, and faces with two equivalent NaSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Ga–Sb bond distances ranging from 2.75–3.00 Å. There are five inequivalent Sb+2.83- sites. In the first Sb+2.83- site, Sb+2.83- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb+2.83- atom. The Sb–Sb bond length is 2.93 Å. In the second Sb+2.83- site, Sb+2.83- is bonded in a 7-coordinate geometry to one Na1+, four Ba2+, and two Ga3+ atoms. In the third Sb+2.83- site, Sb+2.83- is bonded in a 9-coordinate geometry to two equivalent Na1+, five Ba2+, and two Ga3+ atoms. In the fourth Sb+2.83- site, Sb+2.83- is bonded in a 8-coordinate geometry to six Ba2+, one Ga3+, and one Sb+2.83- atom. In the fifth Sb+2.83- site, Sb+2.83- is bonded in a 9-coordinate geometry to two equivalent Na1+, six Ba2+, and one Ga3+ atom.