Materials Data on La7Os4C9 by Materials Project

Abstract

La7Os4C9 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven C+1.56- atoms. There are a spread of La–C bond distances ranging from 2.69–2.83 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four C+1.56- atoms. There are a spread of La–C bond distances ranging from 2.63–2.77 Å. In the third La3+ site, La3+ is bonded in a 5-coordinate geometry to five C+1.56- atoms. There are a spread of La–C bond distances ranging from 2.69–2.78 Å. In the fourth La3+ site, La3+ is bonded in a square co-planar geometry to four C+1.56- atoms. There are two shorter (2.64 Å) and two longer (2.71 Å) La–C bond lengths. There are two inequivalent Os+1.75- sites. In the first Os+1.75- site, Os+1.75- is bonded in a trigonal planar geometry to three C+1.56- atoms. All Os–C bond lengths are 1.93 Å. In the second Os+1.75- site, Os+1.75- is bonded in a 3-coordinate geometry to three C+1.56- atoms. There are a spread of Os–C bond distances ranging from 1.95–2.08 Å. There are five inequivalent C+1.56- sites. In the first C+1.56- site, C+1.56- is bonded to four La3+ and two Os+1.75- atoms to form a mixture of corner and edge-sharing CLa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 18–77°. In the second C+1.56- site, C+1.56- is bonded to five La3+ and one C+1.56- atom to form a mixture of distorted corner and edge-sharing CLa5C octahedra. The corner-sharing octahedra tilt angles range from 0–77°. The C–C bond length is 1.33 Å. In the third C+1.56- site, C+1.56- is bonded to four La3+ and two equivalent Os+1.75- atoms to form a mixture of corner and edge-sharing CLa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 14–35°. In the fourth C+1.56- site, C+1.56- is bonded in a 5-coordinate geometry to three La3+, one Os+1.75-, and one C+1.56- atom. In the fifth C+1.56- site, C+1.56- is bonded to four La3+ and two equivalent Os+1.75- atoms to form a mixture of corner and edge-sharing CLa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–35°.