Materials Data on Ba4Li2(CdP2)3 by Materials Project

Abstract

Li2Ba4(CdP2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four P+2.67- atoms to form LiP4 tetrahedra that share corners with six equivalent BaP6 octahedra, corners with four equivalent BaP7 pentagonal bipyramids, corners with two equivalent LiP4 tetrahedra, edges with two equivalent BaP7 pentagonal bipyramids, and edges with five CdP4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are two shorter (2.62 Å) and two longer (2.78 Å) Li–P bond lengths. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three P+2.67- atoms. There are two shorter (2.53 Å) and one longer (2.66 Å) Li–P bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven P+2.67- atoms to form BaP7 pentagonal bipyramids that share corners with five equivalent BaP6 octahedra, corners with two equivalent BaP7 pentagonal bipyramids, corners with two equivalent LiP4 tetrahedra, corners with six CdP4 tetrahedra, an edgeedge with one BaP6 octahedra, edges with two equivalent BaP7 pentagonal bipyramids, an edgeedge with one LiP4 tetrahedra, edges with two equivalent CdP4 tetrahedra, a faceface with one BaP6 octahedra, and faces with four equivalent BaP7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Ba–P bond distances ranging from 3.28–3.49 Å. In the second Ba2+ site, Ba2+ is bonded to six P+2.67- atoms to form BaP6 octahedra that share a cornercorner with one BaP6 octahedra, corners with five equivalent BaP7 pentagonal bipyramids, corners with three equivalent LiP4 tetrahedra, corners with three CdP4 tetrahedra, edges with four equivalent BaP6 octahedra, an edgeedge with one BaP7 pentagonal bipyramid, edges with five CdP4 tetrahedra, and a faceface with one BaP7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ba–P bond distances ranging from 3.25–3.38 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four P+2.67- atoms to form CdP4 tetrahedra that share corners with two equivalent BaP6 octahedra, corners with four equivalent BaP7 pentagonal bipyramids, corners with five CdP4 tetrahedra, edges with three equivalent BaP6 octahedra, edges with two equivalent BaP7 pentagonal bipyramids, and edges with two equivalent LiP4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cd–P bond distances ranging from 2.65–3.00 Å. In the second Cd2+ site, Cd2+ is bonded to four P+2.67- atoms to form CdP4 tetrahedra that share corners with two equivalent BaP6 octahedra, corners with four equivalent BaP7 pentagonal bipyramids, corners with six CdP4 tetrahedra, edges with four equivalent BaP6 octahedra, and an edgeedge with one LiP4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are two shorter (2.71 Å) and two longer (2.81 Å) Cd–P bond lengths. There are four inequivalent P+2.67- sites. In the first P+2.67- site, P+2.67- is bonded to one Li1+, three equivalent Ba2+, and three Cd2+ atoms to form distorted edge-sharing PBa3LiCd3 pentagonal bipyramids. In the second P+2.67- site, P+2.67- is bonded in a 8-coordinate geometry to six Ba2+, one Cd2+, and one P+2.67- atom. The P–P bond length is 2.27 Å. In the third P+2.67- site, P+2.67- is bonded in a 9-coordinate geometry to three Li1+, four equivalent Ba2+, and two equivalent Cd2+ atoms. In the fourth P+2.67- site, P+2.67- is bonded in a 2-coordinate geometry to two equivalent Li1+, four Ba2+, and two equivalent Cd2+ atoms.