Materials Data on Ba2ErInSe5 by Materials Project

Abstract

Ba2ErInSe5 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 eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.67 Å. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share edges with two equivalent ErSe6 octahedra and edges with two equivalent InSe4 trigonal pyramids. There are a spread of Er–Se bond distances ranging from 2.74–3.07 Å. In3+ is bonded to four Se2- atoms to form InSe4 trigonal pyramids that share corners with two equivalent InSe4 trigonal pyramids and edges with two equivalent ErSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.55–2.72 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one Er3+ atom to form SeBa4Er square pyramids that share corners with two equivalent SeBa3Er2In octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Er2 trigonal bipyramids, edges with three equivalent SeBa3Er2In octahedra, edges with four SeBa4Er square pyramids, and edges with three equivalent SeBa3Er2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the second Se2- site, Se2- is bonded to three Ba2+ and two equivalent Er3+ atoms to form distorted SeBa3Er2 trigonal bipyramids that share corners with two equivalent SeBa3Er2In octahedra, corners with six SeBa4Er square pyramids, edges with three equivalent SeBa3Er2In octahedra, edges with four SeBa4Er square pyramids, and edges with two equivalent SeBa3Er2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the third Se2- site, Se2- is bonded to three Ba2+, two equivalent Er3+, and one In3+ atom to form distorted SeBa3Er2In octahedra that share corners with six SeBa4Er square pyramids, corners with two equivalent SeBa3Er2 trigonal bipyramids, edges with two equivalent SeBa3Er2In octahedra, edges with three equivalent SeBa4Er square pyramids, edges with three equivalent SeBa3Er2 trigonal bipyramids, and a faceface with one SeBa4In square pyramid. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In square pyramids that share corners with four equivalent SeBa3Er2In octahedra, corners with four equivalent SeBa4Er square pyramids, corners with four equivalent SeBa3Er2 trigonal bipyramids, edges with four SeBa4Er square pyramids, an edgeedge with one SeBa3Er2 trigonal bipyramid, and a faceface with one SeBa3Er2In octahedra. The corner-sharing octahedra tilt angles range from 40–67°. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ba2+, one Er3+, and two equivalent In3+ atoms.