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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La4B2CI5 by Materials Project

La4B2CI5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La+2.25+ sites. In the first La+2.25+ site, La+2.25+ is bonded in a 8-coordinate geometry to four B and four I1- atoms. There are three shorter (2.67 Å) and one longer (2.68 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.47 Å. In the second La+2.25+ site, La+2.25+ is bonded in a 7-coordinate geometry to two B and five I1- atoms. There are one shorter (2.67 Å) and one longer (2.69 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.72 Å. In the third La+2.25+ site, La+2.25+ is bonded to one C4- and five I1- atoms to form distorted edge-sharing LaCI5 octahedra. The La–C bond length is 2.30 Å. There are a spread of La–I bond distances ranging from 3.22–3.54 Å. In the fourth La+2.25+ site, La+2.25+ is bonded in a 7-coordinate geometry to two B and five I1- atoms. There are one shorter (2.67 Å) and one longer (2.69 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.28–3.75 Å. In the fifth La+2.25+ site, La+2.25+ is bonded in a 8-coordinate geometry to four B and four I1- atoms. There are two shorter (2.67 Å) and two longer (2.68 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.46 Å. In the sixth La+2.25+ site, La+2.25+ is bonded to one C4- and five I1- atoms to form distorted edge-sharing LaCI5 octahedra. The La–C bond length is 2.31 Å. There are a spread of La–I bond distances ranging from 3.23–3.55 Å. In the seventh La+2.25+ site, La+2.25+ is bonded in a 8-coordinate geometry to four C4- and four I1- atoms. There are a spread of La–C bond distances ranging from 2.82–2.84 Å. There are a spread of La–I bond distances ranging from 3.32–3.43 Å. In the eighth La+2.25+ site, La+2.25+ is bonded in a 8-coordinate geometry to four C4- and four I1- atoms. There are three shorter (2.83 Å) and one longer (2.84 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.34–3.45 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to four La+2.25+ and three B atoms. There is two shorter (1.67 Å) and one longer (1.95 Å) B–B bond length. In the second B site, B is bonded in a distorted pentagonal planar geometry to two La+2.25+ and three B atoms. There is one shorter (1.60 Å) and one longer (1.67 Å) B–B bond length. In the third B site, B is bonded in a 5-coordinate geometry to two La+2.25+ and three B atoms. The B–B bond length is 1.67 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to four La+2.25+ and three B atoms. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 2-coordinate geometry to five La+2.25+ and one C4- atom. The C–C bond length is 1.39 Å. In the second C4- site, C4- is bonded in a 2-coordinate geometry to five La+2.25+ and one C4- atom. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted square co-planar geometry to four La+2.25+ atoms. In the second I1- site, I1- is bonded in a distorted see-saw-like geometry to four La+2.25+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.25+ atoms. In the fourth I1- site, I1- is bonded in a distorted square co-planar geometry to four La+2.25+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.25+ atoms. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to four La+2.25+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.25+ atoms. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to four La+2.25+ atoms. In the ninth I1- site, I1- is bonded in a distorted see-saw-like geometry to four La+2.25+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9B3C6I5 by Materials Project

La9B3C6I5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent La+2.89+ sites. In the first La+2.89+ site, La+2.89+ is bonded to four C4- and three I1- atoms to form distorted LaC4I3 pentagonal bipyramids that share corners with seven LaC3I3 octahedra, edges with four LaC3I3 octahedra, a faceface with one LaC3I3 octahedra, and faces with two equivalent LaC4I3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–45°. There are two shorter (2.80 Å) and two longer (2.82 Å) La–C bond lengths. There are one shorter (3.33 Å) and two longer (3.49 Å) La–I bond lengths. In the second La+2.89+ site, La+2.89+ is bonded to three equivalent C4- and three equivalent I1- atoms to form distorted LaC3I3 octahedra that share corners with three equivalent LaC3I3 octahedra, corners with three equivalent LaC4I3 pentagonal bipyramids, edges with six equivalent LaC3I3 octahedra, and edges with three equivalent LaC4I3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–101°. There are one shorter (2.51 Å) and two longer (2.64 Å) La–C bond lengths. There are two shorter (3.45 Å) and one longer (3.47 Å) La–I bond lengths. In the third La+2.89+ site, La+2.89+ is bonded in a 8-coordinate geometry to four equivalent C4- and four I1- atoms. All La–C bond lengths are 2.85 Å. There are two shorter (3.57 Å) and two longer (3.82 Å) La–I bond lengths. In the fourth La+2.89+ site, La+2.89+ is bonded to three C4- and three I1- atoms to form distorted LaC3I3 octahedra that share corners with three equivalent LaC3I3 octahedra, corners with four equivalent LaC4I3 pentagonal bipyramids, edges with two equivalent LaC3I3 octahedra, an edgeedge with one LaC4I3 pentagonal bipyramid, and a faceface with one LaC4I3 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–101°. There are one shorter (2.54 Å) and two longer (2.64 Å) La–C bond lengths. There are two shorter (3.47 Å) and one longer (3.49 Å) La–I bond lengths. In the fifth La+2.89+ site, La+2.89+ is bonded in a 6-coordinate geometry to three C4- and three I1- atoms. There are one shorter (2.46 Å) and two longer (2.68 Å) La–C bond lengths. There are one shorter (3.48 Å) and two longer (3.51 Å) La–I bond lengths. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a bent 150 degrees geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.49 Å. In the second B1+ site, B1+ is bonded in a bent 150 degrees geometry to two C4- atoms. Both B–C bond lengths are 1.49 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a 1-coordinate geometry to five La+2.89+ and one B1+ atom. In the second C4- site, C4- is bonded in a 1-coordinate geometry to five La+2.89+ and one B1+ atom. In the third C4- site, C4- is bonded in a 1-coordinate geometry to five La+2.89+ and one B1+ atom. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to five La+2.89+ atoms to form a mixture of distorted edge and corner-sharing ILa5 trigonal bipyramids. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six La+2.89+ atoms. In the third I1- site, I1- is bonded in a 6-coordinate geometry to six La+2.89+ atoms.

36 MATERIALS SCIENCE↗