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DOE OSTI2020

Materials Data on Li17La12Zr8O48 by Materials Project

Li17La12Zr8O48 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to four equivalent O atoms to form LiO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Li–O bond lengths are 1.92 Å. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.34 Å. In the third Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.24 Å. In the fourth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.20 Å. In the fifth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.27 Å. There are four inequivalent La sites. In the first La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.53–2.64 Å. In the second La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.53–2.61 Å. In the third La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.40–2.67 Å. In the fourth La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.67 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.18 Å. In the second Zr site, Zr is bonded in an octahedral geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.15 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Li, two La, and one Zr atom to form distorted OLi2La2Zr square pyramids that share corners with four OLi2La2Zr square pyramids, corners with six OLiLa2Zr tetrahedra, an edgeedge with one OLiLa2Zr tetrahedra, and a faceface with one OLi2La2Zr square pyramid. In the second O site, O is bonded to two Li, two La, and one Zr atom to form distorted OLi2La2Zr square pyramids that share corners with four OLi2La2Zr square pyramids, corners with six OLiLa2Zr tetrahedra, an edgeedge with one OLiLa2Zr tetrahedra, and a faceface with one OLi2La2Zr square pyramid. In the third O site, O is bonded to two Li, two La, and one Zr atom to form distorted OLi2La2Zr square pyramids that share corners with four OLi2La2Zr square pyramids, corners with six OLiLa2Zr tetrahedra, an edgeedge with one OLiLa2Zr tetrahedra, and a faceface with one OLi2La2Zr square pyramid. In the fourth O site, O is bonded to two Li, two La, and one Zr atom to form distorted OLi2La2Zr square pyramids that share corners with four OLi2La2Zr square pyramids, corners with six OLiLa2Zr tetrahedra, an edgeedge with one OLiLa2Zr tetrahedra, and a faceface with one OLi2La2Zr square pyramid. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two La, and one Zr atom. In the sixth O site, O is bonded in a distorted see-saw-like geometry to one Li, two La, and one Zr atom. In the seventh O site, O is bonded in a 5-coordinate geometry to two Li, two La, and one Zr atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two La, and one Zr atom. In the ninth O site, O is bonded to one Li, two La, and one Zr atom to form distorted OLiLa2Zr tetrahedra that share corners with six OLi2La2Zr square pyramids, corners with five OLiLa2Zr tetrahedra, an edgeedge with one OLi2La2Zr square pyramid, and an edgeedge with one OLiLa2Zr tetrahedra. In the tenth O site, O is bonded to one Li, two La, and one Zr atom to form OLiLa2Zr tetrahedra that share corners with six OLi2La2Zr square pyramids, corners with five OLiLa2Zr tetrahedra, an edgeedge with one OLi2La2Zr square pyramid, and an edgeedge with one OLiLa2Zr tetrahedra. In the eleventh O site, O is bonded to one Li, two La, and one Zr atom to form distorted OLiLa2Zr tetrahedra that share corners with six OLi2La2Zr square pyramids, corners with five OLiLa2Zr tetrahedra, an edgeedge with one OLi2La2Zr square pyramid, and an edgeedge with one OLiLa2Zr tetrahedra. In the twelfth O site, O is bonded to one Li, two La, and one Zr atom to form distorted OLiLa2Zr tetrahedra that share corners with six OLi2La2Zr square pyramids, corners with five OLiLa2Zr tetrahedra, an edgeedge with one OLi2La2Zr square pyramid, and an edgeedge with one OLiLa2Zr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2I6O19 by Materials Project

La2O19I6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a distorted q6 geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.53–2.71 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.49–2.67 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.82 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to one La and two I atoms. There are one shorter (1.84 Å) and one longer (2.70 Å) O–I bond lengths. In the eighth O site, O is bonded in a 3-coordinate geometry to one La and two I atoms. There are one shorter (1.86 Å) and one longer (2.61 Å) O–I bond lengths. In the ninth O site, O is bonded in a distorted single-bond geometry to one La and two I atoms. There are one shorter (1.83 Å) and one longer (2.55 Å) O–I bond lengths. In the tenth O site, O is bonded in a 3-coordinate geometry to one La and two I atoms. There are one shorter (1.85 Å) and one longer (2.48 Å) O–I bond lengths. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.85 Å. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.86 Å. In the nineteenth O site, O is bonded in a single-bond geometry to one La atom. There are six inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to four O atoms. In the third I site, I is bonded in a 4-coordinate geometry to four O atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to four O atoms. In the fifth I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the sixth I site, I is bonded in a 3-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4B4I5 by Materials Project

La4B4I5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded to four B+1.50- and four I1- atoms to form a mixture of distorted corner and edge-sharing LaB4I4 hexagonal bipyramids. There are two shorter (2.69 Å) and two longer (2.70 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.46 Å. In the second La+2.75+ site, La+2.75+ is bonded to four B+1.50- and four I1- atoms to form a mixture of distorted corner and edge-sharing LaB4I4 hexagonal bipyramids. There are two shorter (2.69 Å) and two longer (2.70 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.47 Å. In the third La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to four B+1.50- and five I1- atoms. There are a spread of La–B bond distances ranging from 2.69–2.86 Å. There are a spread of La–I bond distances ranging from 3.32–3.62 Å. In the fourth La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to four B+1.50- and five I1- atoms. There are a spread of La–B bond distances ranging from 2.68–2.86 Å. There are a spread of La–I bond distances ranging from 3.33–3.61 Å. There are three 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 one shorter (1.61 Å) and two longer (1.69 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 1.95 Å. In the third 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 are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.75+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.75+ atoms. In the third I1- site, I1- is bonded in a distorted see-saw-like geometry to four La+2.75+ atoms. In the fourth I1- site, I1- is bonded in a distorted see-saw-like geometry to four La+2.75+ atoms. In the fifth I1- site, I1- is bonded in a distorted square co-planar geometry to four La+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9La12(SnO6)8 by Materials Project

Li9La12(SnO6)8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. In the second Li site, Li is bonded to four equivalent O atoms to form LiO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Li–O bond lengths are 1.99 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. There are four inequivalent La sites. In the first La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.49–2.61 Å. In the second La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.49–2.61 Å. In the third La site, La is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.45–2.58 Å. In the fourth La site, La is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.45–2.59 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with five LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with four LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.09 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the second O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the third O site, O is bonded in a trigonal non-coplanar geometry to two La and one Sn atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two La and one Sn atom. In the fifth O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the sixth O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the seventh O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the eighth O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the ninth O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to two La and one Sn atom. In the eleventh O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the twelfth O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Si4I3 by Materials Project

La4Si4I3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 10-coordinate geometry to nine Si2- and one I1- atom. There are a spread of La–Si bond distances ranging from 3.17–3.28 Å. The La–I bond length is 3.33 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to six Si2- and three I1- atoms. There are a spread of La–Si bond distances ranging from 3.10–3.20 Å. There are one shorter (3.31 Å) and two longer (3.37 Å) La–I bond lengths. In the third La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to four Si2- and four I1- atoms. There are two shorter (3.10 Å) and two longer (3.14 Å) La–Si bond lengths. There are a spread of La–I bond distances ranging from 3.39–3.59 Å. In the fourth La+2.75+ site, La+2.75+ is bonded to five Si2- and three I1- atoms to form distorted face-sharing LaSi5I3 hexagonal bipyramids. There are a spread of La–Si bond distances ranging from 3.02–3.16 Å. There are two shorter (3.24 Å) and one longer (3.33 Å) La–I bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to six La+2.75+ and three Si2- atoms. There are one shorter (2.43 Å) and two longer (2.45 Å) Si–Si bond lengths. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to six La+2.75+ and three Si2- atoms. The Si–Si bond length is 2.44 Å. In the third Si2- site, Si2- is bonded in a 8-coordinate geometry to six La+2.75+ and two Si2- atoms. There are one shorter (2.39 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fourth Si2- site, Si2- is bonded in a 8-coordinate geometry to six La+2.75+ and two Si2- atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four La+2.75+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.75+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to four La+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Ni3Pb4 by Materials Project

La4Ni3Pb4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to four Ni and five Pb atoms. There are a spread of La–Ni bond distances ranging from 2.78–3.79 Å. There are a spread of La–Pb bond distances ranging from 3.36–3.87 Å. In the second La site, La is bonded in a 1-coordinate geometry to four Ni and five Pb atoms. There are a spread of La–Ni bond distances ranging from 2.77–3.78 Å. There are a spread of La–Pb bond distances ranging from 3.36–3.87 Å. In the third La site, La is bonded in a 7-coordinate geometry to three Ni and seven Pb atoms. There are one shorter (3.02 Å) and two longer (3.03 Å) La–Ni bond lengths. There are a spread of La–Pb bond distances ranging from 3.29–4.07 Å. In the fourth La site, La is bonded in a 1-coordinate geometry to four Ni and five Pb atoms. There are a spread of La–Ni bond distances ranging from 2.78–3.79 Å. There are a spread of La–Pb bond distances ranging from 3.36–3.86 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to five La, two Ni, and two Pb atoms. Both Ni–Ni bond lengths are 2.49 Å. There are one shorter (2.69 Å) and one longer (2.86 Å) Ni–Pb bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to five La, two Ni, and two Pb atoms. The Ni–Ni bond length is 2.49 Å. There are one shorter (2.70 Å) and one longer (2.85 Å) Ni–Pb bond lengths. In the third Ni site, Ni is bonded in a 9-coordinate geometry to five La, two Ni, and two Pb atoms. There are one shorter (2.69 Å) and one longer (2.87 Å) Ni–Pb bond lengths. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 2-coordinate geometry to six La, two Ni, and one Pb atom. The Pb–Pb bond length is 3.04 Å. In the second Pb site, Pb is bonded in a 10-coordinate geometry to four La and three Pb atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Pb–Pb bond lengths. In the third Pb site, Pb is bonded in a 2-coordinate geometry to six La, two Ni, and one Pb atom. In the fourth Pb site, Pb is bonded in a 2-coordinate geometry to six La, two Ni, and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Se7S by Materials Project

La4Se7S crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a 9-coordinate geometry to eight Se+1.14- and one S2- atom. There are a spread of La–Se bond distances ranging from 3.01–3.34 Å. The La–S bond length is 3.03 Å. In the second La+2.50+ site, La+2.50+ is bonded in a 9-coordinate geometry to seven Se+1.14- and two equivalent S2- atoms. There are a spread of La–Se bond distances ranging from 3.05–3.31 Å. There are one shorter (2.98 Å) and one longer (3.11 Å) La–S bond lengths. In the third La+2.50+ site, La+2.50+ is bonded in a 9-coordinate geometry to seven Se+1.14- and two equivalent S2- atoms. There are a spread of La–Se bond distances ranging from 3.06–3.30 Å. There are one shorter (2.97 Å) and one longer (3.21 Å) La–S bond lengths. In the fourth La+2.50+ site, La+2.50+ is bonded in a 9-coordinate geometry to nine Se+1.14- atoms. There are a spread of La–Se bond distances ranging from 3.03–3.30 Å. There are seven inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a 5-coordinate geometry to four La+2.50+ and one Se+1.14- atom. The Se–Se bond length is 2.53 Å. In the second Se+1.14- site, Se+1.14- is bonded in a 5-coordinate geometry to four La+2.50+ and one Se+1.14- atom. The Se–Se bond length is 2.53 Å. In the third Se+1.14- site, Se+1.14- is bonded in a 5-coordinate geometry to four La+2.50+ and one Se+1.14- atom. In the fourth Se+1.14- site, Se+1.14- is bonded in a 5-coordinate geometry to four La+2.50+ and one Se+1.14- atom. In the fifth Se+1.14- site, Se+1.14- is bonded to five La+2.50+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with four equivalent SeLa5 trigonal bipyramids, edges with two equivalent SLa5 trigonal bipyramids, and edges with six SeLa5 trigonal bipyramids. In the sixth Se+1.14- site, Se+1.14- is bonded to five La+2.50+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with four equivalent SeLa5 trigonal bipyramids, edges with two equivalent SLa5 trigonal bipyramids, and edges with six SeLa5 trigonal bipyramids. In the seventh Se+1.14- site, Se+1.14- is bonded to five La+2.50+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with four equivalent SLa5 trigonal bipyramids, edges with two equivalent SLa5 trigonal bipyramids, and edges with six SeLa5 trigonal bipyramids. S2- is bonded to five La+2.50+ atoms to form distorted SLa5 trigonal bipyramids that share corners with four equivalent SeLa5 trigonal bipyramids, edges with two equivalent SLa5 trigonal bipyramids, and edges with six SeLa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2La10Ru2I17 by Materials Project

Cs2La10Ru2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve I atoms. There are a spread of Cs–I bond distances ranging from 4.24–4.60 Å. There are four inequivalent La sites. In the first La site, La is bonded to one Ru and five I atoms to form a mixture of edge and corner-sharing LaRuI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The La–Ru bond length is 2.88 Å. There are a spread of La–I bond distances ranging from 3.23–3.48 Å. In the second La site, La is bonded to one Ru and five I atoms to form distorted LaRuI5 octahedra that share corners with five LaRu2I4 octahedra and edges with five LaRuI5 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. The La–Ru bond length is 2.83 Å. There are four shorter (3.28 Å) and one longer (3.49 Å) La–I bond lengths. In the third La site, La is bonded to two equivalent Ru and four I atoms to form a mixture of distorted edge and corner-sharing LaRu2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.87 Å) and one longer (3.01 Å) La–Ru bond lengths. There are a spread of La–I bond distances ranging from 3.38–3.55 Å. In the fourth La site, La is bonded to one Ru and five I atoms to form a mixture of distorted edge and corner-sharing LaRuI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The La–Ru bond length is 2.73 Å. There are a spread of La–I bond distances ranging from 3.25–3.52 Å. Ru is bonded to six La atoms to form edge-sharing RuLa6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to one Cs and three La atoms. In the second I site, I is bonded in a distorted T-shaped geometry to two equivalent Cs and three La atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three La atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three La atoms. In the fifth I site, I is bonded in a distorted square co-planar geometry to four La atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two equivalent Cs and two La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2La10Co2I17 by Materials Project

Rb2La10Co2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb is bonded in a 2-coordinate geometry to four I atoms. There are two shorter (4.18 Å) and two longer (4.30 Å) Rb–I bond lengths. There are four inequivalent La sites. In the first La site, La is bonded to one Co and five I atoms to form a mixture of edge and corner-sharing LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. The La–Co bond length is 2.90 Å. There are a spread of La–I bond distances ranging from 3.20–3.47 Å. In the second La site, La is bonded to one Co and five I atoms to form distorted LaCoI5 octahedra that share corners with five LaCo2I4 octahedra and edges with five LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. The La–Co bond length is 2.76 Å. There are a spread of La–I bond distances ranging from 3.24–3.49 Å. In the third La site, La is bonded to two equivalent Co and four I atoms to form a mixture of distorted edge and corner-sharing LaCo2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (2.75 Å) and one longer (2.95 Å) La–Co bond lengths. There are a spread of La–I bond distances ranging from 3.40–3.59 Å. In the fourth La site, La is bonded to one Co and five I atoms to form a mixture of distorted edge and corner-sharing LaCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. The La–Co bond length is 2.63 Å. There are a spread of La–I bond distances ranging from 3.26–3.49 Å. Co is bonded to six La atoms to form edge-sharing CoLa6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Rb and three La atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the fifth I site, I is bonded in a distorted square co-planar geometry to four La atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to one Rb and two La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2La10Os2I17 by Materials Project

Cs2La10Os2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve I atoms. There are a spread of Cs–I bond distances ranging from 4.25–4.61 Å. There are four inequivalent La sites. In the first La site, La is bonded to one Os and five I atoms to form a mixture of corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. The La–Os bond length is 2.89 Å. There are a spread of La–I bond distances ranging from 3.22–3.50 Å. In the second La site, La is bonded to one Os and five I atoms to form distorted LaOsI5 octahedra that share corners with five LaOs2I4 octahedra and edges with five LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. The La–Os bond length is 2.84 Å. There are a spread of La–I bond distances ranging from 3.28–3.52 Å. In the third La site, La is bonded to two equivalent Os and four I atoms to form a mixture of distorted corner and edge-sharing LaOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.86 Å) and one longer (3.02 Å) La–Os bond lengths. There are a spread of La–I bond distances ranging from 3.38–3.55 Å. In the fourth La site, La is bonded to one Os and five I atoms to form a mixture of distorted corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The La–Os bond length is 2.74 Å. There are a spread of La–I bond distances ranging from 3.26–3.52 Å. Os is bonded to six La atoms to form edge-sharing OsLa6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to one Cs and three La atoms. In the second I site, I is bonded in a distorted T-shaped geometry to two equivalent Cs and three La atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three La atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three La atoms. In the fifth I site, I is bonded in a distorted square co-planar geometry to four La atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two equivalent Cs and two La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Rh7 by Materials Project

La2Rh7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to eighteen Rh atoms. There are a spread of La–Rh bond distances ranging from 3.09–3.57 Å. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Rh atoms. There are a spread of La–Rh bond distances ranging from 3.09–3.57 Å. In the third La site, La is bonded in a 12-coordinate geometry to twelve Rh atoms. There are a spread of La–Rh bond distances ranging from 3.05–3.44 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to eighteen Rh atoms. There are a spread of La–Rh bond distances ranging from 3.09–3.57 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to eighteen Rh atoms. There are a spread of La–Rh bond distances ranging from 3.09–3.57 Å. There are eight inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent La and six equivalent Rh atoms to form RhLa6Rh6 cuboctahedra that share corners with twelve equivalent RhLa5Rh7 cuboctahedra, edges with six equivalent RhLa6Rh6 cuboctahedra, and faces with eighteen equivalent RhLa5Rh7 cuboctahedra. All Rh–Rh bond lengths are 2.75 Å. In the second Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent La and nine Rh atoms. There are a spread of Rh–Rh bond distances ranging from 2.65–3.08 Å. In the third Rh site, Rh is bonded to four La and eight Rh atoms to form RhLa4Rh8 cuboctahedra that share corners with sixteen RhLa5Rh7 cuboctahedra, edges with ten RhLa5Rh7 cuboctahedra, and faces with ten RhLa4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.67–2.70 Å. In the fourth Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent La and nine Rh atoms. There are three shorter (2.67 Å) and three longer (2.69 Å) Rh–Rh bond lengths. In the fifth Rh site, Rh is bonded to four La and eight Rh atoms to form RhLa4Rh8 cuboctahedra that share corners with sixteen RhLa5Rh7 cuboctahedra, edges with ten RhLa5Rh7 cuboctahedra, and faces with ten RhLa4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.67–2.70 Å. In the sixth Rh site, Rh is bonded to four equivalent La and eight Rh atoms to form a mixture of edge, face, and corner-sharing RhLa4Rh8 cuboctahedra. All Rh–Rh bond lengths are 2.67 Å. In the seventh Rh site, Rh is bonded to four equivalent La and eight Rh atoms to form a mixture of edge, face, and corner-sharing RhLa4Rh8 cuboctahedra. Both Rh–Rh bond lengths are 2.69 Å. In the eighth Rh site, Rh is bonded to five La and seven Rh atoms to form distorted RhLa5Rh7 cuboctahedra that share corners with seventeen RhLa6Rh6 cuboctahedra, edges with eight RhLa4Rh8 cuboctahedra, and faces with fourteen RhLa6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ir7 by Materials Project

La2Ir7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of La–Ir bond distances ranging from 3.14–3.55 Å. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of La–Ir bond distances ranging from 3.14–3.55 Å. In the third La site, La is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of La–Ir bond distances ranging from 3.12–3.44 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of La–Ir bond distances ranging from 3.14–3.55 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of La–Ir bond distances ranging from 3.14–3.55 Å. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent La and six equivalent Ir atoms to form IrLa6Ir6 cuboctahedra that share corners with twelve equivalent IrLa5Ir7 cuboctahedra, edges with six equivalent IrLa6Ir6 cuboctahedra, and faces with eighteen equivalent IrLa5Ir7 cuboctahedra. All Ir–Ir bond lengths are 2.77 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent La and six Ir atoms. There are three shorter (2.63 Å) and three longer (2.69 Å) Ir–Ir bond lengths. In the third Ir site, Ir is bonded to four equivalent La and eight Ir atoms to form IrLa4Ir8 cuboctahedra that share corners with sixteen IrLa5Ir7 cuboctahedra, edges with ten IrLa5Ir7 cuboctahedra, and faces with ten IrLa4Ir8 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.67–2.71 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent La and six Ir atoms. There are three shorter (2.64 Å) and three longer (2.67 Å) Ir–Ir bond lengths. In the fifth Ir site, Ir is bonded to four equivalent La and eight Ir atoms to form IrLa4Ir8 cuboctahedra that share corners with sixteen IrLa5Ir7 cuboctahedra, edges with ten IrLa4Ir8 cuboctahedra, and faces with ten IrLa4Ir8 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.67–2.71 Å. In the sixth Ir site, Ir is bonded to four equivalent La and eight Ir atoms to form a mixture of edge, corner, and face-sharing IrLa4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.71 Å. In the seventh Ir site, Ir is bonded to five La and seven Ir atoms to form distorted IrLa5Ir7 cuboctahedra that share corners with seventeen IrLa6Ir6 cuboctahedra, edges with eight IrLa5Ir7 cuboctahedra, and faces with fourteen IrLa6Ir6 cuboctahedra. There are two shorter (2.69 Å) and two longer (2.74 Å) Ir–Ir bond lengths. In the eighth Ir site, Ir is bonded to four La and eight Ir atoms to form IrLa4Ir8 cuboctahedra that share corners with sixteen IrLa5Ir7 cuboctahedra, edges with ten IrLa4Ir8 cuboctahedra, and faces with ten IrLa4Ir8 cuboctahedra. There are two shorter (2.69 Å) and four longer (2.71 Å) Ir–Ir bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(Sn3Pd2)2 by Materials Project

La3Pd4Sn6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of La–Pd bond distances ranging from 3.46–3.56 Å. There are a spread of La–Sn bond distances ranging from 3.50–3.74 Å. In the second La site, La is bonded in a 12-coordinate geometry to six Pd and nine Sn atoms. There are a spread of La–Pd bond distances ranging from 3.37–3.62 Å. There are a spread of La–Sn bond distances ranging from 3.32–3.72 Å. In the third La site, La is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of La–Pd bond distances ranging from 3.52–3.70 Å. There are a spread of La–Sn bond distances ranging from 3.42–3.79 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.63–2.78 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to five La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.67–2.91 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.64–2.78 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to four La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.69–2.79 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four La and four Pd atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to four La, three equivalent Pd, and three Sn atoms. There are one shorter (3.08 Å) and two longer (3.35 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four La and four Pd atoms. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to four La, three Pd, and one Sn atom. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to six La and three Pd atoms. In the sixth Sn site, Sn is bonded in a 3-coordinate geometry to five La, three Pd, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La8Ni4Br7 by Materials Project

La8Ni4Br7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to one Ni and six Br atoms. The La–Ni bond length is 3.29 Å. There are a spread of La–Br bond distances ranging from 3.09–3.61 Å. In the second La site, La is bonded in a 7-coordinate geometry to four equivalent Ni and three Br atoms. There are two shorter (2.88 Å) and two longer (3.01 Å) La–Ni bond lengths. There are one shorter (3.15 Å) and two longer (3.39 Å) La–Br bond lengths. In the third La site, La is bonded in a 7-coordinate geometry to three Ni and four Br atoms. There are two shorter (2.77 Å) and one longer (2.99 Å) La–Ni bond lengths. There are a spread of La–Br bond distances ranging from 3.12–3.29 Å. In the fourth La site, La is bonded to three Ni and four Br atoms to form distorted face-sharing LaNi3Br4 pentagonal bipyramids. All La–Ni bond lengths are 2.79 Å. There are two shorter (3.30 Å) and two longer (3.35 Å) La–Br bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six La and three Ni atoms. There are one shorter (2.54 Å) and two longer (2.74 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 5-coordinate geometry to five La and two equivalent Ni atoms. There are four inequivalent Br sites. In the first Br site, Br is bonded to five La atoms to form a mixture of distorted corner and edge-sharing BrLa5 trigonal bipyramids. In the second Br site, Br is bonded in a 4-coordinate geometry to four La atoms. In the third Br site, Br is bonded in a 6-coordinate geometry to six La atoms. In the fourth Br site, Br is bonded to five La atoms to form a mixture of distorted corner and edge-sharing BrLa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2BiO5 by Materials Project

La2BiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.21–2.78 Å. In the second La+2.50+ site, La+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.67 Å. In the third La+2.50+ site, La+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.24–2.73 Å. In the fourth La+2.50+ site, La+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.29–3.03 Å. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.25 Å. In the second Bi5+ site, Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.63 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three La+2.50+ and one Bi5+ atom to form a mixture of corner and edge-sharing OLa3Bi tetrahedra. In the second O2- site, O2- is bonded to three La+2.50+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OLa3Bi tetrahedra. In the third O2- site, O2- is bonded to three La+2.50+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OLa3Bi tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La+2.50+ and one Bi5+ atom. In the fifth O2- site, O2- is bonded to three La+2.50+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OLa3Bi tetrahedra. In the sixth O2- site, O2- is bonded to three La+2.50+ and one Bi5+ atom to form a mixture of corner and edge-sharing OLa3Bi tetrahedra. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two La+2.50+ and one Bi5+ atom. In the eighth O2- site, O2- is bonded to three La+2.50+ and one Bi5+ atom to form a mixture of corner and edge-sharing OLa3Bi tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La+2.50+ and one Bi5+ atom. In the tenth O2- site, O2- is bonded to two La+2.50+ and two Bi5+ atoms to form a mixture of corner and edge-sharing OLa2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La11In9Ni4 by Materials Project

La11Ni4In9 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All La–Ni bond lengths are 3.05 Å. There are two shorter (3.43 Å) and four longer (3.50 Å) La–In bond lengths. In the second La site, La is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All La–In bond lengths are 3.39 Å. In the third La site, La is bonded in a 2-coordinate geometry to two equivalent Ni and six In atoms. Both La–Ni bond lengths are 2.85 Å. There are a spread of La–In bond distances ranging from 3.30–3.67 Å. In the fourth La site, La is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.41 Å) and four longer (3.64 Å) La–In bond lengths. In the fifth La site, La is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All La–Ni bond lengths are 3.08 Å. There are two shorter (3.41 Å) and four longer (3.50 Å) La–In bond lengths. Ni is bonded in a 6-coordinate geometry to six La and three In atoms. There are a spread of Ni–In bond distances ranging from 3.01–3.30 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight La, one Ni, and one In atom. The In–In bond length is 3.06 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight La, one Ni, and one In atom. The In–In bond length is 3.18 Å. In the third In site, In is bonded to eight La and four equivalent Ni atoms to form face-sharing InLa8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Ga3Co11 by Materials Project

La6Co11Ga3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to eight Co and five Ga atoms. There are four shorter (2.95 Å) and four longer (3.17 Å) La–Co bond lengths. There are four shorter (3.23 Å) and one longer (3.37 Å) La–Ga bond lengths. In the second La site, La is bonded in a 5-coordinate geometry to twelve Co and one Ga atom. There are a spread of La–Co bond distances ranging from 2.90–3.29 Å. The La–Ga bond length is 3.36 Å. In the third La site, La is bonded in a 1-coordinate geometry to four Co and two equivalent Ga atoms. There are a spread of La–Co bond distances ranging from 2.84–3.30 Å. Both La–Ga bond lengths are 3.40 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to one Co and five Ga atoms. The La–Co bond length is 2.96 Å. There are a spread of La–Ga bond distances ranging from 3.23–3.33 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to ten Co and two equivalent Ga atoms to form CoGa2Co10 cuboctahedra that share corners with four equivalent CoLa2GaCo9 cuboctahedra and faces with twelve CoLa3Ga3Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.41 Å. Both Co–Ga bond lengths are 2.55 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three La and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.58 Å. In the third Co site, Co is bonded to three La, six Co, and three equivalent Ga atoms to form distorted CoLa3Ga3Co6 cuboctahedra that share corners with two equivalent CoLa3Ga3Co6 cuboctahedra, edges with four equivalent CoLa2GaCo9 cuboctahedra, and faces with thirteen CoGa2Co10 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Co–Co bond lengths. There are one shorter (2.48 Å) and two longer (2.56 Å) Co–Ga bond lengths. In the fourth Co site, Co is bonded to two La, nine Co, and one Ga atom to form distorted CoLa2GaCo9 cuboctahedra that share corners with four CoGa2Co10 cuboctahedra, edges with two equivalent CoLa3Ga3Co6 cuboctahedra, and faces with twelve CoGa2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–2.55 Å. The Co–Ga bond length is 2.56 Å. In the fifth Co site, Co is bonded in a distorted q6 geometry to five La and seven Co atoms. The Co–Co bond length is 2.59 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to ten La atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to five La, six Co, and one Ga atom. The Ga–Ga bond length is 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4In21Pd10 by Materials Project

La4Pd10In21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to four Pd and ten In atoms. There are two shorter (3.50 Å) and two longer (3.59 Å) La–Pd bond lengths. There are a spread of La–In bond distances ranging from 3.28–3.70 Å. In the second La site, La is bonded in a 2-coordinate geometry to four Pd and eleven In atoms. There are two shorter (3.43 Å) and two longer (3.54 Å) La–Pd bond lengths. There are a spread of La–In bond distances ranging from 3.29–4.01 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to two equivalent La and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.76–2.93 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Pd–In bond distances ranging from 2.88–2.94 Å. In the third Pd site, Pd is bonded in a 7-coordinate geometry to two equivalent La and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.86–2.92 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent La and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.82–3.29 Å. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent La and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.95 Å. There are eleven inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to four equivalent Pd atoms. In the second In site, In is bonded in a 1-coordinate geometry to one La and three Pd atoms. In the third In site, In is bonded in a 5-coordinate geometry to two equivalent La and three Pd atoms. In the fourth In site, In is bonded in a 5-coordinate geometry to two La, five Pd, and one In atom. The In–In bond length is 3.26 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to three La, four Pd, and five In atoms. There are a spread of In–In bond distances ranging from 3.28–3.32 Å. In the sixth In site, In is bonded in a 3-coordinate geometry to one La, four Pd, and two equivalent In atoms. In the seventh In site, In is bonded in a 3-coordinate geometry to three La, three Pd, and two equivalent In atoms. In the eighth In site, In is bonded in a 5-coordinate geometry to two equivalent La and three Pd atoms. In the ninth In site, In is bonded in a 4-coordinate geometry to one La, four Pd, and three In atoms. Both In–In bond lengths are 3.27 Å. In the tenth In site, In is bonded in a 12-coordinate geometry to three equivalent La, four Pd, and five In atoms. Both In–In bond lengths are 3.37 Å. In the eleventh In site, In is bonded in a 3-coordinate geometry to three equivalent La and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗