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DOE OSTI2020

Materials Data on La4(ErS2)11 by Materials Project

La4(ErS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Er–S bond distances ranging from 2.69–2.88 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four ErS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Er–S bond distances ranging from 2.65–2.79 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Er–S bond distances ranging from 2.66–2.76 Å. In the fifth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Er–S bond distances ranging from 2.65–2.77 Å. In the sixth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.72 Å) and two longer (2.73 Å) Er–S bond lengths. There are two inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.07 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.48 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Er3+ and two equivalent La+2.75+ atoms to form distorted SLa2Er3 trigonal bipyramids that share corners with four SLa2Er3 trigonal bipyramids, corners with two SLaEr3 trigonal pyramids, edges with six SLa2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Er3+ and one La+2.75+ atom. In the fourth S2- site, S2- is bonded to three Er3+ and two equivalent La+2.75+ atoms to form distorted SLa2Er3 trigonal bipyramids that share corners with six SLa2Er3 trigonal bipyramids, corners with two equivalent SLaEr3 trigonal pyramids, edges with two equivalent SLa2Er3 square pyramids, edges with four SLa2Er3 trigonal bipyramids, and an edgeedge with one SLaEr3 trigonal pyramid. In the fifth S2- site, S2- is bonded to three Er3+ and two equivalent La+2.75+ atoms to form distorted SLa2Er3 square pyramids that share corners with two equivalent SLa2Er3 square pyramids, corners with four SLa3Er2 trigonal bipyramids, edges with three SLa2Er3 square pyramids, edges with three SLa2Er3 trigonal bipyramids, and edges with two equivalent SLaEr3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Er3+ and two equivalent La+2.75+ atoms to form distorted SLa2Er3 square pyramids that share corners with four SLa2Er3 square pyramids, corners with two equivalent SLa3Er2 trigonal bipyramids, corners with two equivalent SLaEr3 trigonal pyramids, edges with four SLa2Er3 square pyramids, and edges with three SLa3Er2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Er3+ and three La+2.75+ atoms to form distorted SLa3Er2 trigonal bipyramids that share corners with four SLa2Er3 square pyramids, corners with two equivalent SLa2Er3 trigonal bipyramids, corners with four equivalent SEr4 trigonal pyramids, edges with two SLa2Er3 square pyramids, edges with six SLa2Er3 trigonal bipyramids, and edges with three SLaEr3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Er3+ and one La+2.75+ atom to form distorted SLaEr3 trigonal pyramids that share corners with two equivalent SLa2Er3 square pyramids, corners with four SLa2Er3 trigonal bipyramids, corners with five SLaEr3 trigonal pyramids, edges with two equivalent SLa2Er3 square pyramids, and edges with three SLa3Er2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the tenth S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 trigonal pyramids that share corners with five SLa2Er3 trigonal bipyramids, corners with five SLaEr3 trigonal pyramids, edges with three SLa2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Er3+ and three La+2.75+ atoms to form distorted SLa3Er2 trigonal bipyramids that share corners with two equivalent SLa2Er3 square pyramids, corners with four SLa2Er3 trigonal bipyramids, a cornercorner with one SLaEr3 trigonal pyramid, edges with two equivalent SLa2Er3 square pyramids, and edges with six SLa2Er3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4CdPt by Materials Project

La4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All La–Pt bond lengths are 2.99 Å. All La–Cd bond lengths are 3.64 Å. In the second La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both La–Pt bond lengths are 2.98 Å. Both La–Cd bond lengths are 3.69 Å. In the third La site, La is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both La–Pt bond lengths are 3.69 Å. Both La–Cd bond lengths are 3.45 Å. Pt is bonded in a 6-coordinate geometry to nine La atoms. Cd is bonded to nine La and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Al4Fe9As by Materials Project

La6Fe9Al4As crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to eight Fe, four equivalent Al, and one As atom. There are four shorter (3.09 Å) and four longer (3.23 Å) La–Fe bond lengths. All La–Al bond lengths are 3.28 Å. The La–As bond length is 3.44 Å. In the second La site, La is bonded in a 6-coordinate geometry to one Fe, three equivalent Al, and two equivalent As atoms. The La–Fe bond length is 3.18 Å. There are two shorter (3.32 Å) and one longer (3.40 Å) La–Al bond lengths. Both La–As bond lengths are 3.37 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent La, eight Fe, and two equivalent Al atoms to form a mixture of face and corner-sharing FeLa2Al2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.56 Å. Both Fe–Al bond lengths are 2.61 Å. In the second Fe site, Fe is bonded to eight Fe and four equivalent Al atoms to form a mixture of face and corner-sharing FeAl4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.43 Å. All Fe–Al bond lengths are 2.57 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three La, six Fe, and three equivalent Al atoms. The Fe–Fe bond length is 2.65 Å. There are one shorter (2.52 Å) and two longer (2.59 Å) Fe–Al bond lengths. Al is bonded in a 12-coordinate geometry to five La, six Fe, and one Al atom. The Al–Al bond length is 2.73 Å. As is bonded in a distorted q6 geometry to ten La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Co2Sn7 by Materials Project

La3Co2Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to two equivalent Co and twelve Sn atoms. Both La–Co bond lengths are 3.53 Å. There are four shorter (3.29 Å) and eight longer (3.42 Å) La–Sn bond lengths. In the second La site, La is bonded in a 10-coordinate geometry to four equivalent Co and ten Sn atoms. All La–Co bond lengths are 3.65 Å. There are a spread of La–Sn bond distances ranging from 3.41–3.58 Å. Co is bonded in a 5-coordinate geometry to five La and five Sn atoms. There are one shorter (2.50 Å) and four longer (2.54 Å) Co–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six equivalent La, one Co, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.95 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four La and two equivalent Co atoms. In the third Sn site, Sn is bonded in a square co-planar geometry to four equivalent La atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four La and two equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ni2Sn7 by Materials Project

La3Ni2Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to four equivalent Ni and ten Sn atoms. All La–Ni bond lengths are 3.65 Å. There are a spread of La–Sn bond distances ranging from 3.43–3.57 Å. In the second La site, La is bonded to two equivalent Ni and twelve Sn atoms to form a mixture of distorted corner and face-sharing LaNi2Sn12 cuboctahedra. Both La–Ni bond lengths are 3.56 Å. There are four shorter (3.29 Å) and eight longer (3.40 Å) La–Sn bond lengths. Ni is bonded in a 5-coordinate geometry to five La and five Sn atoms. There are one shorter (2.52 Å) and four longer (2.56 Å) Ni–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four La and two equivalent Ni atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent La, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.91 Å. In the third Sn site, Sn is bonded in a square co-planar geometry to four equivalent La atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four La and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3C2Br3 by Materials Project

La3C2Br3 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 to four C3- and four Br1- atoms to form LaC4Br4 hexagonal bipyramids that share edges with two equivalent LaC4Br4 hexagonal bipyramids, an edgeedge with one LaC2Br4 octahedra, edges with two equivalent LaC3Br4 pentagonal bipyramids, and faces with two equivalent LaC4Br4 hexagonal bipyramids. There are two shorter (2.64 Å) and two longer (2.86 Å) La–C bond lengths. There are two shorter (3.06 Å) and two longer (3.46 Å) La–Br bond lengths. In the second La3+ site, La3+ is bonded to four C3- and four Br1- atoms to form LaC4Br4 hexagonal bipyramids that share a cornercorner with one LaC3Br4 pentagonal bipyramid, an edgeedge with one LaC2Br4 octahedra, edges with two equivalent LaC3Br4 pentagonal bipyramids, and faces with three LaC4Br4 hexagonal bipyramids. There are a spread of La–C bond distances ranging from 2.60–2.85 Å. There are a spread of La–Br bond distances ranging from 3.10–3.40 Å. In the third La3+ site, La3+ is bonded to three C3- and four Br1- atoms to form distorted LaC3Br4 pentagonal bipyramids that share a cornercorner with one LaC4Br4 hexagonal bipyramid, edges with four LaC4Br4 hexagonal bipyramids, an edgeedge with one LaC2Br4 octahedra, an edgeedge with one LaC3Br4 pentagonal bipyramid, and a faceface with one LaC4Br4 hexagonal bipyramid. There are a spread of La–C bond distances ranging from 2.39–2.79 Å. There are a spread of La–Br bond distances ranging from 3.06–3.36 Å. In the fourth La3+ site, La3+ is bonded to four C3- and four Br1- atoms to form LaC4Br4 hexagonal bipyramids that share a cornercorner with one LaC2Br4 octahedra, edges with two LaC4Br4 hexagonal bipyramids, an edgeedge with one LaC2Br4 octahedra, an edgeedge with one LaC3Br4 pentagonal bipyramid, faces with two equivalent LaC4Br4 hexagonal bipyramids, and a faceface with one LaC3Br4 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 7°. There are a spread of La–C bond distances ranging from 2.62–2.85 Å. There are a spread of La–Br bond distances ranging from 3.09–3.34 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to three C3- and four Br1- atoms. There are a spread of La–C bond distances ranging from 2.34–2.78 Å. There are a spread of La–Br bond distances ranging from 3.13–3.24 Å. In the sixth La3+ site, La3+ is bonded to two equivalent C3- and four Br1- atoms to form LaC2Br4 octahedra that share corners with two equivalent LaC4Br4 hexagonal bipyramids, edges with five LaC4Br4 hexagonal bipyramids, and edges with two equivalent LaC3Br4 pentagonal bipyramids. Both La–C bond lengths are 2.39 Å. There are two shorter (3.10 Å) and two longer (3.24 Å) La–Br bond lengths. In the seventh La3+ site, La3+ is bonded in a 7-coordinate geometry to three C3- and four Br1- atoms. There are one shorter (2.34 Å) and two longer (2.75 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 3.12–3.25 Å. 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. In the third 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 fourth C3- site, C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7C3I10 by Materials Project

La7C3I10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to one C+3.67- and five I1- atoms to form distorted LaCI5 octahedra that share a cornercorner with one LaC2I5 pentagonal bipyramid, edges with three LaCI5 octahedra, and edges with two LaC2I5 pentagonal bipyramids. The La–C bond length is 2.34 Å. There are a spread of La–I bond distances ranging from 3.19–3.53 Å. In the second La3+ site, La3+ is bonded to one C+3.67- and five I1- atoms to form distorted LaCI5 octahedra that share a cornercorner with one LaC2I5 pentagonal bipyramid and edges with three LaCI5 octahedra. The La–C bond length is 2.34 Å. There are a spread of La–I bond distances ranging from 3.21–3.60 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to four C+3.67- and four I1- atoms. There are a spread of La–C bond distances ranging from 2.79–2.81 Å. There are a spread of La–I bond distances ranging from 3.33–3.46 Å. In the fourth La3+ site, La3+ is bonded to one C+3.67- 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 3.23–3.47 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to four C+3.67- and four I1- atoms. There are a spread of La–C bond distances ranging from 2.74–2.82 Å. There are a spread of La–I bond distances ranging from 3.31–3.48 Å. In the sixth La3+ site, La3+ is bonded to two C+3.67- 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 3.19–3.55 Å. In the seventh La3+ site, La3+ is bonded to two C+3.67- 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, and a faceface with one LaC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 12°. There are one shorter (2.66 Å) and one longer (2.67 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.20–3.52 Å. There are three inequivalent C+3.67- sites. In the first C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five La3+ and one C+3.67- atom. The C–C bond length is 1.41 Å. In the second C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five La3+ and one C+3.67- atom. The C–C bond length is 1.41 Å. In the third C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five La3+ and one C+3.67- atom. There are ten 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 rectangular see-saw-like 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 T-shaped geometry to three La3+ atoms. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to three La3+ atoms. In the eighth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3C2I3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4B4Cl5 by Materials Project

La4B4Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to four B+1.50- and five Cl1- atoms. There are a spread of La–B bond distances ranging from 2.65–2.81 Å. There are a spread of La–Cl bond distances ranging from 2.96–3.08 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to four B+1.50- and four Cl1- atoms. There are two shorter (2.66 Å) and two longer (2.69 Å) La–B bond lengths. There are one shorter (3.06 Å) and three longer (3.24 Å) La–Cl bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. There is two shorter (1.67 Å) and one longer (1.98 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. The B–B bond length is 1.59 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three La+2.75+ atoms. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent La+2.75+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(ZnGe2)3 by Materials Project

La2(ZnGe2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.32 Å) and four longer (3.37 Å) La–Zn bond lengths. There are a spread of La–Ge bond distances ranging from 3.17–3.24 Å. In the second La site, La is bonded in a 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.32 Å) and four longer (3.43 Å) La–Zn bond lengths. There are two shorter (3.17 Å) and six longer (3.23 Å) La–Ge bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four La and four Ge atoms to form a mixture of distorted edge and face-sharing ZnLa4Ge4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.67 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a 5-coordinate geometry to four La and five Ge atoms. There are one shorter (2.57 Å) and four longer (2.64 Å) Zn–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to two La, one Zn, and three equivalent Ge atoms. There are one shorter (2.51 Å) and two longer (2.59 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four La and four equivalent Zn atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four La and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10US16 by Materials Project

ULa10S16 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. U3+ is bonded to eight S2- atoms to form distorted US8 hexagonal bipyramids that share corners with eight LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, and faces with eight LaS8 hexagonal bipyramids. There are four shorter (2.87 Å) and four longer (3.00 Å) U–S bond lengths. There are three inequivalent La+2.90+ sites. In the first La+2.90+ site, La+2.90+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share a cornercorner with one US8 hexagonal bipyramid, corners with six LaS8 hexagonal bipyramids, edges with four LaS8 hexagonal bipyramids, a faceface with one US8 hexagonal bipyramid, and faces with six LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.92–3.14 Å. In the second La+2.90+ site, La+2.90+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share a cornercorner with one US8 hexagonal bipyramid, corners with six LaS8 hexagonal bipyramids, edges with four LaS8 hexagonal bipyramids, a faceface with one US8 hexagonal bipyramid, and faces with six LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.88–3.17 Å. In the third La+2.90+ site, La+2.90+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with eight LaS8 hexagonal bipyramids, edges with two equivalent US8 hexagonal bipyramids, and faces with eight LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.90–3.09 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five La+2.90+ atoms to form distorted SLa5 trigonal bipyramids that share corners with four equivalent SLa5U octahedra, corners with four equivalent SLa5 square pyramids, a cornercorner with one SLa5 trigonal bipyramid, edges with two equivalent SLa5U octahedra, edges with two equivalent SLa5 square pyramids, and edges with three equivalent SLa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–54°. In the second S2- site, S2- is bonded to five La+2.90+ atoms to form distorted SLa5 square pyramids that share corners with four equivalent SLa5U octahedra, corners with four equivalent SLa5 square pyramids, corners with four equivalent SLa5 trigonal bipyramids, an edgeedge with one SLa5U octahedra, edges with two equivalent SLa5 trigonal bipyramids, faces with two equivalent SLa5U octahedra, and a faceface with one SLa5 square pyramid. The corner-sharing octahedra tilt angles range from 12–53°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to one U3+ and five La+2.90+ atoms. In the fourth S2- site, S2- is bonded to one U3+ and five La+2.90+ atoms to form distorted SLa5U octahedra that share corners with three equivalent SLa5U octahedra, corners with four equivalent SLa5 square pyramids, corners with four equivalent SLa5 trigonal bipyramids, edges with two equivalent SLa5U octahedra, an edgeedge with one SLa5 square pyramid, edges with two equivalent SLa5 trigonal bipyramids, a faceface with one SLa5U octahedra, and faces with two equivalent SLa5 square pyramids. The corner-sharing octahedra tilt angles range from 14–45°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Nb2N2O5 by Materials Project

La2Nb2N2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are a spread of La–N bond distances ranging from 2.46–2.63 Å. There are a spread of La–O bond distances ranging from 2.46–2.64 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to three N3- and six O2- atoms. There are a spread of La–N bond distances ranging from 2.41–2.82 Å. There are a spread of La–O bond distances ranging from 2.43–2.90 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–3.06 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.90 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. Both La–N bond lengths are 2.46 Å. There are a spread of La–O bond distances ranging from 2.58–2.88 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are two shorter (2.51 Å) and one longer (2.59 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.46–2.67 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to four N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.50–2.91 Å. There are a spread of La–O bond distances ranging from 2.42–2.91 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are a spread of La–N bond distances ranging from 2.43–2.76 Å. There are a spread of La–O bond distances ranging from 2.42–2.64 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 22–37°. The Nb–N bond length is 1.93 Å. There are a spread of Nb–O bond distances ranging from 1.96–2.28 Å. In the second Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 17–37°. There is one shorter (1.92 Å) and one longer (2.03 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 2.03–2.26 Å. In the third Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–43°. The Nb–N bond length is 1.93 Å. There are a spread of Nb–O bond distances ranging from 1.88–2.39 Å. In the fourth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 17–43°. The Nb–N bond length is 1.94 Å. There are a spread of Nb–O bond distances ranging from 1.92–2.36 Å. In the fifth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 17–42°. The Nb–N bond length is 1.96 Å. There are a spread of Nb–O bond distances ranging from 1.94–2.29 Å. In the sixth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. The Nb–N bond length is 2.03 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.27 Å. In the seventh Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form distorted corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 17–45°. There are a spread of Nb–N bond distances ranging from 1.90–2.28 Å. There are a spread of Nb–O bond distances ranging from 1.91–2.32 Å. In the eighth Nb5+ site, Nb5+ is bonded to four N3- and two O2- atoms to form distorted corner-sharing NbN4O2 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of Nb–N bond distances ranging from 1.90–2.22 Å. There are one shorter (2.16 Å) and one longer (2.48 Å) Nb–O bond lengths. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted NLa3Nb tetrahedra that share a cornercorner with one NLa2Nb2 tetrahedra, an edgeedge with one OLa3Nb tetrahedra, and edges with two equivalent NLa3Nb tetrahedra. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to one La3+ and two Nb5+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventh N3- site, N3- is bonded to two La3+ and two Nb5+ atoms to form distorted NLa2Nb2 tetrahedra that share corners with two NLa3Nb tetrahedra and corners with two equivalent OLa2Nb2 tetrahedra. In the eighth N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted NLa3Nb tetrahedra that share a cornercorner with one NLa2Nb2 tetrahedra, corners with two equivalent OLa3Nb tetrahedra, and edges with two equivalent NLa3Nb tetrahedra. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form distorted OLa3Nb tetrahedra that share corners with two equivalent NLa3Nb tetrahedra and an edgeedge with one NLa3Nb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted OLa2Nb2 tetrahedra that share corners with two equivalent NLa2Nb2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two La3+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg5 by Materials Project

Mg5La is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.31 Å. Both Mg–La bond lengths are 3.39 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent La atoms to form MgLa3Mg9 cuboctahedra that share corners with six equivalent MgLa3Mg9 cuboctahedra, edges with two equivalent LaLa2Mg10 cuboctahedra, faces with two equivalent MgLa3Mg9 cuboctahedra, and faces with five equivalent LaLa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.37 Å. All Mg–La bond lengths are 3.49 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.53 Å. Both Mg–La bond lengths are 3.45 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one La atom. There are two shorter (3.23 Å) and two longer (3.24 Å) Mg–Mg bond lengths. The Mg–La bond length is 3.36 Å. In the fifth Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent La atoms. Both Mg–Mg bond lengths are 3.23 Å. Both Mg–La bond lengths are 3.39 Å. La is bonded to ten Mg and two equivalent La atoms to form LaLa2Mg10 cuboctahedra that share corners with six equivalent LaLa2Mg10 cuboctahedra, edges with two equivalent MgLa3Mg9 cuboctahedra, faces with two equivalent LaLa2Mg10 cuboctahedra, and faces with five equivalent MgLa3Mg9 cuboctahedra. Both La–La bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Er5Ge6 by Materials Project

Er5La5Ge6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Er–Ge bond distances ranging from 3.12–3.23 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to five Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.96–3.50 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of La–Ge bond distances ranging from 3.05–3.51 Å. In the second La site, La is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of La–Ge bond distances ranging from 3.03–3.52 Å. In the third La site, La is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of La–Ge bond distances ranging from 3.03–3.49 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Er and four La atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Er and four La atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Er and three La atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Er and five La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(CuNi)5 by Materials Project

La2(NiCu)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to twelve Ni and six Cu atoms. There are eight shorter (3.22 Å) and four longer (3.23 Å) La–Ni bond lengths. There are two shorter (2.92 Å) and four longer (2.95 Å) La–Cu bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to eight equivalent Ni and ten Cu atoms. All La–Ni bond lengths are 3.23 Å. There are a spread of La–Cu bond distances ranging from 2.93–3.23 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent La, four equivalent Ni, and four equivalent Cu atoms to form NiLa4Cu4Ni4 cuboctahedra that share corners with four equivalent CuLa4Cu4Ni4 cuboctahedra, corners with twelve NiLa4Cu5Ni3 cuboctahedra, edges with ten NiLa4Cu5Ni3 cuboctahedra, and faces with ten NiLa4Cu4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Cu bond lengths are 2.47 Å. In the second Ni site, Ni is bonded to four La, three Ni, and five Cu atoms to form NiLa4Cu5Ni3 cuboctahedra that share corners with two equivalent CuLa4Cu4Ni4 cuboctahedra, corners with fourteen NiLa4Cu4Ni4 cuboctahedra, edges with two equivalent CuLa4Cu4Ni4 cuboctahedra, edges with eight NiLa4Cu4Ni4 cuboctahedra, faces with two equivalent CuLa4Cu4Ni4 cuboctahedra, and faces with eight NiLa4Cu4Ni4 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.57 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.46–2.56 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three La, four equivalent Ni, and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.48 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three La and six Ni atoms. In the third Cu site, Cu is bonded to four equivalent La, four equivalent Ni, and four equivalent Cu atoms to form CuLa4Cu4Ni4 cuboctahedra that share corners with four equivalent CuLa4Cu4Ni4 cuboctahedra, corners with twelve NiLa4Cu5Ni3 cuboctahedra, edges with two equivalent CuLa4Cu4Ni4 cuboctahedra, edges with eight equivalent NiLa4Cu5Ni3 cuboctahedra, faces with two equivalent CuLa4Cu4Ni4 cuboctahedra, and faces with eight equivalent NiLa4Cu5Ni3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2TiCo16 by Materials Project

La2TiCo16 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of La–Co bond distances ranging from 3.03–3.27 Å. In the second La site, La is bonded in a 9-coordinate geometry to one Ti and eighteen Co atoms. The La–Ti bond length is 3.18 Å. There are a spread of La–Co bond distances ranging from 3.02–3.36 Å. Ti is bonded in a 1-coordinate geometry to one La and thirteen Co atoms. There are a spread of Ti–Co bond distances ranging from 2.35–2.70 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to two La, one Ti, and nine Co atoms to form a mixture of distorted edge, corner, and face-sharing CoLa2TiCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.72 Å. In the second Co site, Co is bonded to two La, one Ti, and nine Co atoms to form a mixture of distorted edge, corner, and face-sharing CoLa2TiCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.56 Å. In the third Co site, Co is bonded to three La, one Ti, and eight Co atoms to form a mixture of distorted edge, corner, and face-sharing CoLa3TiCo8 cuboctahedra. Both Co–Co bond lengths are 2.52 Å. In the fourth Co site, Co is bonded to three La and nine Co atoms to form a mixture of edge, corner, and face-sharing CoLa3Co9 cuboctahedra. The Co–Co bond length is 2.58 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to one La, one Ti, and twelve Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2VCo16 by Materials Project

La2VCo16 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of La–Co bond distances ranging from 3.01–3.26 Å. In the second La site, La is bonded in a 9-coordinate geometry to one V and eighteen Co atoms. The La–V bond length is 3.14 Å. There are a spread of La–Co bond distances ranging from 3.01–3.30 Å. V is bonded in a 1-coordinate geometry to one La and thirteen Co atoms. There are a spread of V–Co bond distances ranging from 2.29–2.67 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to three La, one V, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoLa3VCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.60 Å. In the second Co site, Co is bonded to three La and nine Co atoms to form a mixture of edge, corner, and face-sharing CoLa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.61 Å. In the third Co site, Co is bonded to two La, one V, and nine Co atoms to form a mixture of distorted edge, corner, and face-sharing CoLa2VCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.67 Å. In the fourth Co site, Co is bonded to two La, one V, and nine Co atoms to form a mixture of distorted edge, corner, and face-sharing CoLa2VCo9 cuboctahedra. The Co–Co bond length is 2.58 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to one La, one V, and twelve Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ga7Au by Materials Project

La2AuGa7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to four equivalent Au and twelve Ga atoms. All La–Au bond lengths are 3.42 Å. There are a spread of La–Ga bond distances ranging from 3.38–3.49 Å. In the second La site, La is bonded in a 12-coordinate geometry to sixteen Ga atoms. There are a spread of La–Ga bond distances ranging from 3.37–3.52 Å. Au is bonded in a 5-coordinate geometry to four equivalent La and five Ga atoms. There are one shorter (2.53 Å) and four longer (2.62 Å) Au–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted bent 120 degrees geometry to four La, two equivalent Au, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four La and four Ga atoms. There are two shorter (2.63 Å) and two longer (2.65 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms. The Ga–Ga bond length is 2.51 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms. In the fifth Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent La, one Au, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗