Materials Data on BaNd2CoS5 by Materials Project
BaNd2CoS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.38 Å) and eight longer (3.39 Å) Ba–S bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.81–3.04 Å. Co2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Co–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, three equivalent Nd3+, and one Co2+ atom to form a mixture of distorted edge, face, and corner-sharing SBa2Nd3Co octahedra. The corner-sharing octahedra tilt angles range from 32–63°. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Nd3+ atoms to form SBa2Nd4 octahedra that share corners with twenty-two SBa2Nd4 octahedra and faces with eight equivalent SBa2Nd3Co octahedra. The corner-sharing octahedra tilt angles range from 0–63°.