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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La3CI5 by Materials Project

La3CI5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to one C4- and five I1- atoms to form distorted LaCI5 octahedra that share a cornercorner with one LaC2I5 pentagonal bipyramid, an edgeedge with one LaCI5 octahedra, and edges with six LaC2I5 pentagonal bipyramids. The La–C bond length is 2.37 Å. There are a spread of La–I bond distances ranging from 3.14–3.48 Å. In the second La3+ site, La3+ is bonded to two equivalent C4- and five I1- atoms to form distorted LaC2I5 pentagonal bipyramids that share corners with two equivalent LaC2I5 pentagonal bipyramids, edges with three equivalent LaCI5 octahedra, edges with two equivalent LaC2I5 pentagonal bipyramids, and faces with two equivalent LaC2I5 pentagonal bipyramids. There are one shorter (2.70 Å) and one longer (2.73 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.18–3.55 Å. In the third La3+ site, La3+ is bonded to two equivalent C4- and five I1- atoms to form distorted LaC2I5 pentagonal bipyramids that share a cornercorner with one LaCI5 octahedra, corners with two equivalent LaC2I5 pentagonal bipyramids, edges with three equivalent LaCI5 octahedra, edges with two equivalent LaC2I5 pentagonal bipyramids, and faces with two equivalent LaC2I5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are one shorter (2.69 Å) and one longer (2.71 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.21–3.55 Å. C4- is bonded in a 6-coordinate geometry to five La3+ and one C4- atom. The C–C bond length is 1.41 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to two La3+ atoms. In the fifth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10C4I15 by Materials Project

La10C4I15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to one C+3.75- and five I1- atoms to form distorted LaCI5 octahedra that share corners with two LaC2I5 pentagonal bipyramids, edges with two LaCI5 octahedra, and edges with two LaC2I5 pentagonal bipyramids. The La–C bond length is 2.36 Å. There are a spread of La–I bond distances ranging from 3.22–3.51 Å. In the second La3+ site, La3+ is bonded to two C+3.75- and five I1- atoms to form distorted LaC2I5 pentagonal bipyramids that share a cornercorner with one LaCI5 octahedra, corners with three LaC2I5 pentagonal bipyramids, edges with three LaCI5 octahedra, and a faceface with one LaC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 12°. There are one shorter (2.64 Å) and one longer (2.65 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.20–3.57 Å. In the third La3+ site, La3+ is bonded to two C+3.75- and five I1- atoms to form distorted LaC2I5 pentagonal bipyramids that share a cornercorner with one LaCI5 octahedra, corners with two equivalent LaC2I5 pentagonal bipyramids, edges with three LaCI5 octahedra, an edgeedge with one LaC2I5 pentagonal bipyramid, and a faceface with one LaC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 1°. Both La–C bond lengths are 2.67 Å. There are a spread of La–I bond distances ranging from 3.17–3.55 Å. In the fourth La3+ site, La3+ is bonded to one C+3.75- and five I1- atoms to form distorted LaCI5 octahedra that share edges with two LaCI5 octahedra and edges with four LaC2I5 pentagonal bipyramids. The La–C bond length is 2.36 Å. There are a spread of La–I bond distances ranging from 3.23–3.46 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to four C+3.75- and four I1- atoms. There are a spread of La–C bond distances ranging from 2.77–2.83 Å. There are a spread of La–I bond distances ranging from 3.32–3.47 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to five La3+ and one C+3.75- atom. The C–C bond length is 1.41 Å. In the second C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to five La3+ and one C+3.75- atom. There are eight 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 3-coordinate geometry to three La3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to three La3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to three La3+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4C2I5 by Materials Project

La4C2I5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to four equivalent C+3.50- and four I1- atoms. All La–C bond lengths are 2.78 Å. There are a spread of La–I bond distances ranging from 3.27–3.49 Å. In the second La3+ site, La3+ is bonded to one C+3.50- and five I1- atoms to form distorted edge-sharing LaCI5 octahedra. The La–C bond length is 2.33 Å. There are a spread of La–I bond distances ranging from 3.22–3.68 Å. C+3.50- is bonded in a 2-coordinate geometry to five La3+ and one C+3.50- atom. The C–C bond length is 1.41 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the second I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent La3+ atoms. In the third I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCI by Materials Project

LaCI crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one LaCI sheet oriented in the (0, 0, 1) direction. La3+ is bonded in a 8-coordinate geometry to five equivalent C2- and three equivalent I1- atoms. There are a spread of La–C bond distances ranging from 2.53–2.89 Å. There are two shorter (3.28 Å) and one longer (3.38 Å) La–I bond lengths. C2- is bonded in a 6-coordinate geometry to five equivalent La3+ and one C2- atom. The C–C bond length is 1.33 Å. I1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms.

36 MATERIALS SCIENCE↗