Materials Data on La3C2I3 by Materials Project

Abstract

La3C2I3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to three C3- and four I1- atoms. There are a spread of La–C bond distances ranging from 2.37–2.85 Å. There are a spread of La–I bond distances ranging from 3.29–3.43 Å. In the second La3+ site, La3+ is bonded to three C3- and four I1- atoms to form distorted LaC3I4 pentagonal bipyramids that share a cornercorner with one LaC4I4 hexagonal bipyramid, edges with four LaC4I4 hexagonal bipyramids, an edgeedge with one LaC2I4 octahedra, an edgeedge with one LaC3I4 pentagonal bipyramid, and a faceface with one LaC4I4 hexagonal bipyramid. There are a spread of La–C bond distances ranging from 2.43–2.84 Å. There are a spread of La–I bond distances ranging from 3.25–3.52 Å. In the third La3+ site, La3+ is bonded to four C3- and four I1- atoms to form distorted LaC4I4 hexagonal bipyramids that share a cornercorner with one LaC2I4 octahedra, edges with two LaC4I4 hexagonal bipyramids, an edgeedge with one LaC2I4 octahedra, an edgeedge with one LaC3I4 pentagonal bipyramid, faces with two equivalent LaC4I4 hexagonal bipyramids, and a faceface with one LaC3I4 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of La–C bond distances ranging from 2.64–2.97 Å. There are a spread of La–I bond distances ranging from 3.27–3.55 Å. In the fourth La3+ site, La3+ is bonded to two equivalent C3- and four I1- atoms to form distorted LaC2I4 octahedra that share corners with two equivalent LaC4I4 hexagonal bipyramids, edges with five LaC4I4 hexagonal bipyramids, and edges with two equivalent LaC3I4 pentagonal bipyramids. Both La–C bond lengths are 2.42 Å. There are two shorter (3.27 Å) and two longer (3.42 Å) La–I bond lengths. In the fifth La3+ site, La3+ is bonded to four C3- and four I1- atoms to form distorted LaC4I4 hexagonal bipyramids that share a cornercorner with one LaC3I4 pentagonal bipyramid, an edgeedge with one LaC2I4 octahedra, edges with two equivalent LaC3I4 pentagonal bipyramids, and faces with three LaC4I4 hexagonal bipyramids. There are a spread of La–C bond distances ranging from 2.63–2.95 Å. There are a spread of La–I bond distances ranging from 3.28–3.58 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to three C3- and four I1- atoms. There are a spread of La–C bond distances ranging from 2.37–2.81 Å. There are a spread of La–I bond distances ranging from 3.27–3.44 Å. In the seventh La3+ site, La3+ is bonded to four C3- and four I1- atoms to form distorted LaC4I4 hexagonal bipyramids that share edges with two equivalent LaC4I4 hexagonal bipyramids, an edgeedge with one LaC2I4 octahedra, edges with two equivalent LaC3I4 pentagonal bipyramids, and faces with two equivalent LaC4I4 hexagonal bipyramids. There are two shorter (2.65 Å) and two longer (2.92 Å) La–C bond lengths. There are two shorter (3.26 Å) and two longer (3.63 Å) La–I bond lengths. There are four inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. The C–C bond length is 1.40 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. The C–C bond length is 1.40 Å. In the third C3- site, C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. In the fourth C3- site, C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the second I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms.