Materials Data on Ba2NdInTe5 by Materials Project

Abstract

Ba2NdInTe5 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 in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.53–3.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.51–3.91 Å. Nd3+ is bonded to six Te2- atoms to form NdTe6 octahedra that share edges with two equivalent NdTe6 octahedra and edges with two equivalent InTe4 tetrahedra. There are a spread of Nd–Te bond distances ranging from 3.08–3.38 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and edges with two equivalent NdTe6 octahedra. There are a spread of In–Te bond distances ranging from 2.76–2.92 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Nd3+ atom to form TeBa4Nd square pyramids that share corners with two equivalent TeBa3Nd2In octahedra, corners with four equivalent TeBa4In square pyramids, corners with two equivalent TeBa3Nd2 trigonal bipyramids, edges with three equivalent TeBa3Nd2In octahedra, edges with four TeBa4Nd square pyramids, and edges with three equivalent TeBa3Nd2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. In the second Te2- site, Te2- is bonded to three Ba2+ and two equivalent Nd3+ atoms to form distorted TeBa3Nd2 trigonal bipyramids that share corners with two equivalent TeBa3Nd2In octahedra, corners with six TeBa4Nd square pyramids, edges with three equivalent TeBa3Nd2In octahedra, edges with four TeBa4Nd square pyramids, and edges with two equivalent TeBa3Nd2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the third Te2- site, Te2- is bonded to three Ba2+, two equivalent Nd3+, and one In3+ atom to form distorted TeBa3Nd2In octahedra that share corners with six TeBa4Nd square pyramids, corners with two equivalent TeBa3Nd2 trigonal bipyramids, edges with two equivalent TeBa3Nd2In octahedra, edges with three equivalent TeBa4Nd square pyramids, edges with three equivalent TeBa3Nd2 trigonal bipyramids, and a faceface with one TeBa4In square pyramid. In the fourth Te2- site, Te2- is bonded to four Ba2+ and one In3+ atom to form distorted TeBa4In square pyramids that share corners with four equivalent TeBa3Nd2In octahedra, corners with four equivalent TeBa4Nd square pyramids, corners with four equivalent TeBa3Nd2 trigonal bipyramids, edges with four TeBa4Nd square pyramids, an edgeedge with one TeBa3Nd2 trigonal bipyramid, and a faceface with one TeBa3Nd2In octahedra. The corner-sharing octahedra tilt angles range from 41–64°. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ba2+, one Nd3+, and two equivalent In3+ atoms.