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Materials Data on La12Ge5S28 by Materials Project

La12Ge5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.10 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.83–3.46 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.83–3.46 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.10 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.08 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.45 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.83–3.27 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.19 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.19 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.27 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.83–3.26 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.19 Å. There are five inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.25 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.21–2.25 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.26 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.25 Å. In the fifth Ge4+ site, Ge4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Ge–S bond distances ranging from 2.45–2.50 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three La3+ and one Ge4+ atom to form distorted corner-sharing SLa3Ge tetrahedra. In the second S2- site, S2- is bonded to three La3+ and one Ge4+ atom to form distorted corner-sharing SLa3Ge tetrahedra. In the third S2- site, S2- is bonded to three La3+ and one Ge4+ atom to form distorted corner-sharing SLa3Ge tetrahedra. In the fourth S2- site, S2- is bonded to three La3+ and one Ge4+ atom to form distorted corner-sharing SLa3Ge tetrahedra. In the fifth S2- site, S2- is bonded to four La3+ atoms to form distorted SLa4 trigonal pyramids that share corners with four SLa3Ge tetrahedra and corners with two SLa4 trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ge4+ atom. In the eighth S2- site, S2- is bonded to four La3+ atoms to form distorted SLa4 trigonal pyramids that share corners with four SLa3Ge tetrahedra and corners with two SLa4 trigonal pyramids. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ge4+ atom. In the tenth S2- site, S2- is bonded to four La3+ atoms to form distorted SLa4 trigonal pyramids that share corners with four SLa3Ge tetrahedra and corners with two SLa4 trigonal pyramids. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ge4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ge4+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ge4+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the twenty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the twenty-eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(AgSn)4 by Materials Project

La3(AgSn)4 crystallizes in the orthorhombic Immm 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 six equivalent Ag and six Sn atoms. There are four shorter (3.38 Å) and two longer (3.48 Å) La–Ag bond lengths. There are two shorter (3.40 Å) and four longer (3.47 Å) La–Sn bond lengths. In the second La site, La is bonded to eight equivalent Ag and six Sn atoms to form distorted face-sharing LaAg8Sn6 octahedra. All La–Ag bond lengths are 3.86 Å. There are four shorter (3.32 Å) and two longer (3.42 Å) La–Sn bond lengths. Ag is bonded in a 10-coordinate geometry to five La, one Ag, and four Sn atoms. The Ag–Ag bond length is 2.88 Å. There are a spread of Ag–Sn bond distances ranging from 2.81–2.94 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three La and six equivalent Ag atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six La, two equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Hg by Materials Project

La3Hg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to eight La and four equivalent Hg atoms to form distorted LaLa8Hg4 cuboctahedra that share corners with twelve equivalent LaLa8Hg4 cuboctahedra, edges with eight equivalent LaLa8Hg4 cuboctahedra, edges with eight equivalent HgLa12 cuboctahedra, faces with four equivalent HgLa12 cuboctahedra, and faces with ten equivalent LaLa8Hg4 cuboctahedra. There are four shorter (3.48 Å) and four longer (3.62 Å) La–La bond lengths. All La–Hg bond lengths are 3.62 Å. In the second La site, La is bonded in a square co-planar geometry to eight equivalent La and four equivalent Hg atoms. All La–Hg bond lengths are 3.48 Å. Hg is bonded to twelve La atoms to form HgLa12 cuboctahedra that share corners with four equivalent HgLa12 cuboctahedra, edges with eight equivalent HgLa12 cuboctahedra, edges with sixteen equivalent LaLa8Hg4 cuboctahedra, faces with four equivalent HgLa12 cuboctahedra, and faces with eight equivalent LaLa8Hg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ta by Materials Project

La3Ta is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to eight La and four equivalent Ta atoms to form distorted LaLa8Ta4 cuboctahedra that share corners with twelve equivalent LaLa8Ta4 cuboctahedra, edges with eight equivalent TaLa12 cuboctahedra, edges with sixteen LaLa8Ta4 cuboctahedra, faces with four equivalent TaLa12 cuboctahedra, and faces with fourteen LaLa8Ta4 cuboctahedra. All La–La bond lengths are 3.47 Å. All La–Ta bond lengths are 3.47 Å. In the second La site, La is bonded to eight equivalent La and four equivalent Ta atoms to form distorted LaLa8Ta4 cuboctahedra that share corners with four equivalent LaLa8Ta4 cuboctahedra, corners with eight equivalent TaLa12 cuboctahedra, edges with twenty-four LaLa8Ta4 cuboctahedra, faces with six equivalent TaLa12 cuboctahedra, and faces with twelve LaLa8Ta4 cuboctahedra. All La–Ta bond lengths are 3.47 Å. Ta is bonded to twelve La atoms to form TaLa12 cuboctahedra that share corners with four equivalent TaLa12 cuboctahedra, corners with eight equivalent LaLa8Ta4 cuboctahedra, edges with eight equivalent TaLa12 cuboctahedra, edges with sixteen equivalent LaLa8Ta4 cuboctahedra, faces with four equivalent TaLa12 cuboctahedra, and faces with fourteen LaLa8Ta4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ce by Materials Project

CeLa3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve La atoms to form CeLa12 cuboctahedra that share corners with four equivalent CeLa12 cuboctahedra, corners with eight equivalent LaLa8Ce4 cuboctahedra, edges with eight equivalent CeLa12 cuboctahedra, edges with sixteen equivalent LaLa8Ce4 cuboctahedra, faces with four equivalent CeLa12 cuboctahedra, and faces with fourteen LaLa8Ce4 cuboctahedra. There are four shorter (3.57 Å) and eight longer (3.64 Å) Ce–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Ce and eight La atoms to form LaLa8Ce4 cuboctahedra that share corners with twelve equivalent LaLa8Ce4 cuboctahedra, edges with eight equivalent CeLa12 cuboctahedra, edges with sixteen LaLa8Ce4 cuboctahedra, faces with four equivalent CeLa12 cuboctahedra, and faces with fourteen LaLa8Ce4 cuboctahedra. There are four shorter (3.57 Å) and four longer (3.64 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Ce and eight equivalent La atoms to form LaLa8Ce4 cuboctahedra that share corners with four equivalent LaLa8Ce4 cuboctahedra, corners with eight equivalent CeLa12 cuboctahedra, edges with twenty-four LaLa8Ce4 cuboctahedra, faces with six equivalent CeLa12 cuboctahedra, and faces with twelve LaLa8Ce4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaP3O14 by Materials Project

La(PO4)3O2 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one La(PO4)3 framework. In the La(PO4)3 framework, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.39–2.91 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.30 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one P atom. In the fifth O site, O is bonded in a distorted linear geometry to one La and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one La and one P atom. In the eighth O site, O is bonded in a water-like geometry to one La and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one La and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Sc by Materials Project

La3Sc is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to eight La and four equivalent Sc atoms to form LaLa8Sc4 cuboctahedra that share corners with twelve equivalent LaLa8Sc4 cuboctahedra, edges with eight equivalent ScLa12 cuboctahedra, edges with sixteen LaLa8Sc4 cuboctahedra, faces with four equivalent ScLa12 cuboctahedra, and faces with fourteen LaLa8Sc4 cuboctahedra. There are four shorter (3.59 Å) and four longer (3.64 Å) La–La bond lengths. All La–Sc bond lengths are 3.64 Å. In the second La site, La is bonded to eight equivalent La and four equivalent Sc atoms to form LaLa8Sc4 cuboctahedra that share corners with four equivalent LaLa8Sc4 cuboctahedra, corners with eight equivalent ScLa12 cuboctahedra, edges with twenty-four LaLa8Sc4 cuboctahedra, faces with six equivalent ScLa12 cuboctahedra, and faces with twelve LaLa8Sc4 cuboctahedra. All La–Sc bond lengths are 3.59 Å. Sc is bonded to twelve La atoms to form ScLa12 cuboctahedra that share corners with four equivalent ScLa12 cuboctahedra, corners with eight equivalent LaLa8Sc4 cuboctahedra, edges with eight equivalent ScLa12 cuboctahedra, edges with sixteen equivalent LaLa8Sc4 cuboctahedra, faces with four equivalent ScLa12 cuboctahedra, and faces with fourteen LaLa8Sc4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Al2Ge by Materials Project

La2Al2Ge 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 7-coordinate geometry to two equivalent Al and five equivalent Ge atoms. Both La–Al bond lengths are 3.26 Å. There are four shorter (3.19 Å) and one longer (3.32 Å) La–Ge bond lengths. In the second La site, La is bonded to ten Al and two equivalent Ge atoms to form a mixture of distorted edge and face-sharing LaAl10Ge2 cuboctahedra. There are a spread of La–Al bond distances ranging from 3.30–3.40 Å. Both La–Ge bond lengths are 3.53 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to six La, one Al, and two equivalent Ge atoms. The Al–Al bond length is 2.58 Å. Both Al–Ge bond lengths are 2.56 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to six equivalent La and three Al atoms. Both Al–Al bond lengths are 2.63 Å. Ge is bonded in a 2-coordinate geometry to seven La and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Sm by Materials Project

SmLa3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve La atoms to form SmLa12 cuboctahedra that share corners with four equivalent SmLa12 cuboctahedra, corners with eight equivalent LaLa8Sm4 cuboctahedra, edges with eight equivalent SmLa12 cuboctahedra, edges with sixteen equivalent LaLa8Sm4 cuboctahedra, faces with four equivalent SmLa12 cuboctahedra, and faces with fourteen LaLa8Sm4 cuboctahedra. There are four shorter (3.71 Å) and eight longer (3.73 Å) Sm–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Sm and eight La atoms to form LaLa8Sm4 cuboctahedra that share corners with twelve equivalent LaLa8Sm4 cuboctahedra, edges with eight equivalent SmLa12 cuboctahedra, edges with sixteen LaLa8Sm4 cuboctahedra, faces with four equivalent SmLa12 cuboctahedra, and faces with fourteen LaLa8Sm4 cuboctahedra. There are four shorter (3.71 Å) and four longer (3.73 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Sm and eight equivalent La atoms to form LaLa8Sm4 cuboctahedra that share corners with four equivalent LaLa8Sm4 cuboctahedra, corners with eight equivalent SmLa12 cuboctahedra, edges with twenty-four LaLa8Sm4 cuboctahedra, faces with six equivalent SmLa12 cuboctahedra, and faces with twelve LaLa8Sm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La20Os12C13 by Materials Project

La20Os12C13 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to two equivalent Os2- and three C+2.77- atoms. Both La–Os bond lengths are 3.26 Å. There are a spread of La–C bond distances ranging from 2.71–3.00 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to two equivalent Os2- and two C+2.77- atoms. Both La–Os bond lengths are 3.24 Å. There are one shorter (2.83 Å) and one longer (2.85 Å) La–C bond lengths. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to two Os2- and two C+2.77- atoms. There are one shorter (3.22 Å) and one longer (3.24 Å) La–Os bond lengths. There are one shorter (2.85 Å) and one longer (2.86 Å) La–C bond lengths. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to two Os2- and three C+2.77- atoms. There are one shorter (3.23 Å) and one longer (3.24 Å) La–Os bond lengths. There are a spread of La–C bond distances ranging from 2.72–3.02 Å. In the fifth La3+ site, La3+ is bonded in a trigonal planar geometry to three C+2.77- atoms. There are two shorter (2.65 Å) and one longer (2.66 Å) La–C bond lengths. In the sixth La3+ site, La3+ is bonded in a trigonal planar geometry to three C+2.77- atoms. All La–C bond lengths are 2.66 Å. In the seventh La3+ site, La3+ is bonded in a trigonal planar geometry to three C+2.77- atoms. All La–C bond lengths are 2.65 Å. In the eighth La3+ site, La3+ is bonded in a trigonal planar geometry to three C+2.77- atoms. There are two shorter (2.65 Å) and one longer (2.67 Å) La–C bond lengths. There are four inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+ and two C+2.77- atoms. There is one shorter (1.91 Å) and one longer (1.92 Å) Os–C bond length. In the second Os2- site, Os2- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+ and two C+2.77- atoms. Both Os–C bond lengths are 1.93 Å. In the third Os2- site, Os2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two C+2.77- atoms. There is one shorter (1.92 Å) and one longer (1.93 Å) Os–C bond length. In the fourth Os2- site, Os2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two C+2.77- atoms. Both Os–C bond lengths are 1.92 Å. There are seven inequivalent C+2.77- sites. In the first C+2.77- site, C+2.77- is bonded to four La3+ and two equivalent Os2- atoms to form a mixture of edge and corner-sharing CLa4Os2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second C+2.77- site, C+2.77- is bonded to four La3+ and two equivalent Os2- atoms to form a mixture of edge and corner-sharing CLa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 60–70°. In the third C+2.77- site, C+2.77- is bonded to four La3+ and two Os2- atoms to form a mixture of edge and corner-sharing CLa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 60–69°. In the fourth C+2.77- site, C+2.77- is bonded to four La3+ and two equivalent Os2- atoms to form a mixture of edge and corner-sharing CLa4Os2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the fifth C+2.77- site, C+2.77- is bonded to four La3+ and two equivalent Os2- atoms to form a mixture of edge and corner-sharing CLa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the sixth C+2.77- site, C+2.77- is bonded to four La3+ and two Os2- atoms to form a mixture of edge and corner-sharing CLa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh C+2.77- site, C+2.77- is bonded to six La3+ atoms to form corner-sharing CLa6 octahedra. The corner-sharing octahedra tilt angles range from 1–70°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Nb by Materials Project

La3Nb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to eight La and four equivalent Nb atoms to form distorted LaLa8Nb4 cuboctahedra that share corners with twelve equivalent LaLa8Nb4 cuboctahedra, edges with eight equivalent NbLa12 cuboctahedra, edges with sixteen LaLa8Nb4 cuboctahedra, faces with four equivalent NbLa12 cuboctahedra, and faces with fourteen LaLa8Nb4 cuboctahedra. There are four shorter (3.45 Å) and four longer (3.49 Å) La–La bond lengths. All La–Nb bond lengths are 3.45 Å. In the second La site, La is bonded to eight equivalent La and four equivalent Nb atoms to form LaLa8Nb4 cuboctahedra that share corners with four equivalent LaLa8Nb4 cuboctahedra, corners with eight equivalent NbLa12 cuboctahedra, edges with twenty-four LaLa8Nb4 cuboctahedra, faces with six equivalent NbLa12 cuboctahedra, and faces with twelve LaLa8Nb4 cuboctahedra. All La–Nb bond lengths are 3.49 Å. Nb is bonded to twelve La atoms to form NbLa12 cuboctahedra that share corners with four equivalent NbLa12 cuboctahedra, corners with eight equivalent LaLa8Nb4 cuboctahedra, edges with eight equivalent NbLa12 cuboctahedra, edges with sixteen equivalent LaLa8Nb4 cuboctahedra, faces with four equivalent NbLa12 cuboctahedra, and faces with fourteen LaLa8Nb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La12Si4SnS28 by Materials Project

La12SnSi4S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.62–3.47 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.77–3.37 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to two S2- atoms. There are one shorter (1.92 Å) and one longer (2.60 Å) La–S bond lengths. In the fourth La3+ site, La3+ is bonded in a distorted single-bond geometry to three S2- atoms. There are a spread of La–S bond distances ranging from 1.77–2.71 Å. In the fifth La3+ site, La3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of La–S bond distances ranging from 2.28–3.31 Å. In the sixth La3+ site, La3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of La–S bond distances ranging from 2.56–2.91 Å. In the seventh La3+ site, La3+ is bonded in a 1-coordinate geometry to three S2- atoms. There are a spread of La–S bond distances ranging from 2.74–3.09 Å. In the eighth La3+ site, La3+ is bonded in a 1-coordinate geometry to four S2- atoms. There are a spread of La–S bond distances ranging from 2.47–3.21 Å. In the ninth La3+ site, La3+ is bonded in a distorted single-bond geometry to three S2- atoms. There are a spread of La–S bond distances ranging from 1.91–2.88 Å. In the tenth La3+ site, La3+ is bonded in a distorted single-bond geometry to three S2- atoms. There are a spread of La–S bond distances ranging from 2.05–3.47 Å. In the eleventh La3+ site, La3+ is bonded in a 1-coordinate geometry to four S2- atoms. There are a spread of La–S bond distances ranging from 2.44–2.97 Å. In the twelfth La3+ site, La3+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of La–S bond distances ranging from 2.14–3.05 Å. Sn4+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.26–2.72 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Si–S bond distances ranging from 2.17–2.64 Å. In the second Si4+ site, Si4+ is bonded in a 1-coordinate geometry to three S2- atoms. There are a spread of Si–S bond distances ranging from 2.07–2.63 Å. In the third Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Si–S bond distances ranging from 1.98–2.18 Å. In the fourth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Si–S bond distances ranging from 2.00–2.14 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Si4+ and one S2- atom. The S–S bond length is 2.05 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Si4+ and two S2- atoms. There are one shorter (2.01 Å) and one longer (2.33 Å) S–S bond lengths. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one La3+, one Si4+, and one S2- atom. The S–S bond length is 2.01 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to two La3+, one Si4+, and one S2- atom. The S–S bond length is 2.03 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two La3+ and two S2- atoms. There are one shorter (2.35 Å) and one longer (2.56 Å) S–S bond lengths. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to two La3+ atoms. In the eighth S2- site, S2- is bonded in a distorted single-bond geometry to two La3+ and one Sn4+ atom. In the ninth S2- site, S2- is bonded in a single-bond geometry to one La3+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and one Sn4+ atom. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and one Sn4+ atom. In the twelfth S2- site, S2- is bonded in a distorted single-bond geometry to one La3+ atom. In the thirteenth S2- site, S2- is bonded in a distorted single-bond geometry to three La3+ and one Sn4+ atom. In the fourteenth S2- site, S2- is bonded in a distorted single-bond geometry to three La3+ and one S2- atom. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and one Sn4+ atom. In the sixteenth S2- site, S2- is bonded in a single-bond geometry to one La3+ and one S2- atom. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to one La3+ and one Si4+ atom. In the eighteenth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+, one Si4+, and one S2- atom. The S–S bond length is 2.36 Å. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-first S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two S2- atoms. The S–S bond length is 2.22 Å. In the twenty-second S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two S2- atoms. The S–S bond length is 2.22 Å. In the twenty-third S2- site, S2- is bonded in a 3-coordinate geometry to two La3+, one Si4+, and one S2- atom. In the twenty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to one La3+ and one Si4+ atom. In the twenty-fifth S2- site, S2- is bonded in a distorted single-bond geometry to one La3+ atom. In the twenty-sixth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one S2- atom. In the twenty-seventh S2- site, S2- is bonded in a 5-coordinate geometry to two La3+, one Si4+, and two S2- atoms. In the twenty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to two La3+, one Si4+, and two S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ir7 by Materials Project

La2Ir7 crystallizes in the hexagonal P6_3/mmc 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 twelve Ir atoms. There are a spread of La–Ir bond distances ranging from 3.11–3.46 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 3.12–3.56 Å. There are five inequivalent Ir sites. In the first 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 (2.70 Å) Ir–Ir bond lengths. In the second 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 2.78 Å. 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 four shorter (2.68 Å) and two longer (2.72 Å) Ir–Ir bond lengths. In the fourth 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 IrLa4Ir8 cuboctahedra, and faces with fourteen IrLa6Ir6 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.65–2.72 Å. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent La and six Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Zn22 by Materials Project

La3Zn22 crystallizes in the tetragonal I4_1/amd 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 eighteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.15–3.68 Å. In the second La site, La is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of La–Zn bond distances ranging from 3.18–3.50 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two La and ten Zn atoms to form distorted ZnLa2Zn10 cuboctahedra that share corners with fifteen ZnLa2Zn10 cuboctahedra, edges with four ZnLa3Zn9 cuboctahedra, and faces with twenty ZnLa2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.91 Å. In the second Zn site, Zn is bonded to three La and nine Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnLa3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.80 Å. In the third Zn site, Zn is bonded to two La and ten Zn atoms to form distorted ZnLa2Zn10 cuboctahedra that share corners with nineteen ZnLa2Zn10 cuboctahedra, edges with two equivalent ZnLa3Zn9 cuboctahedra, and faces with twenty ZnLa2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.70 Å. In the fourth Zn site, Zn is bonded to two equivalent La and ten Zn atoms to form ZnLa2Zn10 cuboctahedra that share corners with eighteen ZnLa2Zn10 cuboctahedra, edges with eight ZnLa3Zn9 cuboctahedra, and faces with eighteen ZnLa2Zn10 cuboctahedra. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent La and nine Zn atoms. Both Zn–Zn bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(GaRh)2 by Materials Project

La3(RhGa)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to four equivalent Rh and five Ga atoms. There are two shorter (3.21 Å) and two longer (3.24 Å) La–Rh bond lengths. There are a spread of La–Ga bond distances ranging from 3.13–3.42 Å. In the second La site, La is bonded in a 7-coordinate geometry to four equivalent Rh and five Ga atoms. There are a spread of La–Rh bond distances ranging from 2.91–3.30 Å. There are a spread of La–Ga bond distances ranging from 3.25–3.46 Å. Rh is bonded in a 9-coordinate geometry to six La and three Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.59–2.70 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven La and two equivalent Rh atoms. In the second Ga site, Ga is bonded to eight La and four equivalent Rh atoms to form a mixture of distorted face, edge, and corner-sharing GaLa8Rh4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2InNi2 by Materials Project

La2Ni2In crystallizes in the orthorhombic Pbam 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 six Ni and four equivalent In atoms. There are a spread of La–Ni bond distances ranging from 2.93–3.04 Å. There are two shorter (3.38 Å) and two longer (3.39 Å) La–In bond lengths. In the second La site, La is bonded in a 10-coordinate geometry to six Ni and four equivalent In atoms. There are a spread of La–Ni bond distances ranging from 2.97–3.07 Å. All La–In bond lengths are 3.49 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six La, two Ni, and one In atom. There are one shorter (2.47 Å) and one longer (2.54 Å) Ni–Ni bond lengths. The Ni–In bond length is 2.94 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six La, one Ni, and two equivalent In atoms. There are one shorter (3.04 Å) and one longer (3.09 Å) Ni–In bond lengths. In is bonded in a distorted q6 geometry to eight La and three Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaB4ClO8 by Materials Project

LaB4O8Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to eight O and two equivalent Cl atoms. There are a spread of La–O bond distances ranging from 2.46–2.82 Å. There are one shorter (2.92 Å) and one longer (2.94 Å) La–Cl bond lengths. There are four inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.48 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the third O site, O is bonded in a distorted single-bond geometry to one La and one B atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. Cl is bonded in a bent 120 degrees geometry to two equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Nd by Materials Project

NdLa3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded to twelve La atoms to form NdLa12 cuboctahedra that share corners with four equivalent NdLa12 cuboctahedra, corners with eight equivalent LaLa8Nd4 cuboctahedra, edges with eight equivalent NdLa12 cuboctahedra, edges with sixteen equivalent LaLa8Nd4 cuboctahedra, faces with four equivalent NdLa12 cuboctahedra, and faces with fourteen LaLa8Nd4 cuboctahedra. There are four shorter (3.72 Å) and eight longer (3.74 Å) Nd–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Nd and eight La atoms to form LaLa8Nd4 cuboctahedra that share corners with twelve equivalent LaLa8Nd4 cuboctahedra, edges with eight equivalent NdLa12 cuboctahedra, edges with sixteen LaLa8Nd4 cuboctahedra, faces with four equivalent NdLa12 cuboctahedra, and faces with fourteen LaLa8Nd4 cuboctahedra. There are four shorter (3.72 Å) and four longer (3.74 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Nd and eight equivalent La atoms to form LaLa8Nd4 cuboctahedra that share corners with four equivalent LaLa8Nd4 cuboctahedra, corners with eight equivalent NdLa12 cuboctahedra, edges with twenty-four LaLa8Nd4 cuboctahedra, faces with six equivalent NdLa12 cuboctahedra, and faces with twelve LaLa8Nd4 cuboctahedra.

36 MATERIALS SCIENCE↗