Materials Data on La20Os12C13 by Materials Project

Abstract

La20Os12C13 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to two equivalent Os2- and three C+2.77- atoms. Both La–Os bond lengths are 3.26 Å. There are a spread of La–C bond distances ranging from 2.71–3.00 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to two equivalent Os2- and two C+2.77- atoms. Both La–Os bond lengths are 3.24 Å. There are one shorter (2.83 Å) and one longer (2.85 Å) La–C bond lengths. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to two Os2- and two C+2.77- atoms. There are one shorter (3.22 Å) and one longer (3.24 Å) La–Os bond lengths. There are one shorter (2.85 Å) and one longer (2.86 Å) La–C bond lengths. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to two Os2- and three C+2.77- atoms. There are one shorter (3.23 Å) and one longer (3.24 Å) La–Os bond lengths. There are a spread of La–C bond distances ranging from 2.72–3.02 Å. In the fifth La3+ site, La3+ is bonded in a trigonal planar geometry to three C+2.77- atoms. There are two shorter (2.65 Å) and one longer (2.66 Å) La–C bond lengths. In the sixth La3+ site, La3+ is bonded in a trigonal planar geometry to three C+2.77- atoms. All La–C bond lengths are 2.66 Å. In the seventh La3+ site, La3+ is bonded in a trigonal planar geometry to three C+2.77- atoms. All La–C bond lengths are 2.65 Å. In the eighth La3+ site, La3+ is bonded in a trigonal planar geometry to three C+2.77- atoms. There are two shorter (2.65 Å) and one longer (2.67 Å) La–C bond lengths. There are four inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+ and two C+2.77- atoms. There is one shorter (1.91 Å) and one longer (1.92 Å) Os–C bond length. In the second Os2- site, Os2- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+ and two C+2.77- atoms. Both Os–C bond lengths are 1.93 Å. In the third Os2- site, Os2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two C+2.77- atoms. There is one shorter (1.92 Å) and one longer (1.93 Å) Os–C bond length. In the fourth Os2- site, Os2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two C+2.77- atoms. Both Os–C bond lengths are 1.92 Å. There are seven inequivalent C+2.77- sites. In the first C+2.77- site, C+2.77- is bonded to four La3+ and two equivalent Os2- atoms to form a mixture of edge and corner-sharing CLa4Os2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second C+2.77- site, C+2.77- is bonded to four La3+ and two equivalent Os2- atoms to form a mixture of edge and corner-sharing CLa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 60–70°. In the third C+2.77- site, C+2.77- is bonded to four La3+ and two Os2- atoms to form a mixture of edge and corner-sharing CLa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 60–69°. In the fourth C+2.77- site, C+2.77- is bonded to four La3+ and two equivalent Os2- atoms to form a mixture of edge and corner-sharing CLa4Os2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the fifth C+2.77- site, C+2.77- is bonded to four La3+ and two equivalent Os2- atoms to form a mixture of edge and corner-sharing CLa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the sixth C+2.77- site, C+2.77- is bonded to four La3+ and two Os2- atoms to form a mixture of edge and corner-sharing CLa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh C+2.77- site, C+2.77- is bonded to six La3+ atoms to form corner-sharing CLa6 octahedra. The corner-sharing octahedra tilt angles range from 1–70°.