Materials Data on Sc3OsC4 by Materials Project

Abstract

Sc3OsC4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to eight C2- atoms to form distorted ScC8 hexagonal bipyramids that share corners with eight CSc5OsC pentagonal bipyramids and faces with two equivalent ScOs4C8 cuboctahedra. There are four shorter (2.42 Å) and four longer (2.43 Å) Sc–C bond lengths. In the second Sc3+ site, Sc3+ is bonded to four equivalent Os1- and eight C2- atoms to form ScOs4C8 cuboctahedra that share corners with eight CSc5OsC pentagonal bipyramids, edges with two equivalent ScOs4C8 cuboctahedra, edges with eight CSc5OsC pentagonal bipyramids, and faces with two equivalent ScC8 hexagonal bipyramids. All Sc–Os bond lengths are 2.75 Å. There are four shorter (2.41 Å) and four longer (2.42 Å) Sc–C bond lengths. In the third Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six C2- atoms. There are a spread of Sc–C bond distances ranging from 2.37–2.40 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six C2- atoms. There are a spread of Sc–C bond distances ranging from 2.36–2.40 Å. Os1- is bonded in a distorted square co-planar geometry to two equivalent Sc3+ and four C2- atoms. All Os–C bond lengths are 2.20 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to five Sc3+, one Os1-, and one C2- atom to form distorted CSc5OsC pentagonal bipyramids that share a cornercorner with one ScOs4C8 cuboctahedra, a cornercorner with one ScC8 hexagonal bipyramid, corners with thirteen CSc5OsC pentagonal bipyramids, an edgeedge with one ScOs4C8 cuboctahedra, edges with five CSc5OsC pentagonal bipyramids, and faces with three CSc5OsC pentagonal bipyramids. The C–C bond length is 1.44 Å. In the second C2- site, C2- is bonded to five Sc3+, one Os1-, and one C2- atom to form distorted CSc5OsC pentagonal bipyramids that share a cornercorner with one ScOs4C8 cuboctahedra, a cornercorner with one ScC8 hexagonal bipyramid, corners with thirteen CSc5OsC pentagonal bipyramids, an edgeedge with one ScOs4C8 cuboctahedra, edges with five CSc5OsC pentagonal bipyramids, and faces with three CSc5OsC pentagonal bipyramids. The C–C bond length is 1.44 Å.