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DOE OSTI2020

Materials Data on CsLa(SO6)2 by Materials Project

CsLa(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.42 Å. La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.77 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cs, one La, and one S atom. In the second O site, O is bonded in a linear geometry to one La and one S atom. In the third O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Cs, one La, and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.31 Å) O–O bond length. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cs and one O atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Cs and one La atom. In the tenth O site, O is bonded in a distorted water-like geometry to one La and one S atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one La and one O atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Cs, one La, and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5RuPb3 by Materials Project

La5RuPb3 crystallizes in the hexagonal P6_3/mcm 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 Ru and five equivalent Pb atoms. Both La–Ru bond lengths are 2.88 Å. There are a spread of La–Pb bond distances ranging from 3.47–3.88 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.46 Å. Ru is bonded to six equivalent La atoms to form face-sharing RuLa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaTaAl3O12 by Materials Project

Sr3LaTaAl3O12 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.93 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.86 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.86 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–2.89 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is four shorter (1.96 Å) and two longer (1.99 Å) Ta–O bond length. There are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is two shorter (1.91 Å) and four longer (1.96 Å) Al–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one La, and two equivalent Al atoms. In the second O site, O is bonded in a distorted linear geometry to three Sr, one La, and two equivalent Ta atoms. In the third O site, O is bonded to three Sr, one La, and two equivalent Al atoms to form distorted OSr3LaAl2 octahedra that share corners with two equivalent OSr3LaAl2 octahedra and faces with eight OSr4Al2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O is bonded in a distorted linear geometry to three Sr, one La, and two equivalent Al atoms. In the fifth O site, O is bonded in a distorted linear geometry to four Sr, one Ta, and one Al atom. In the sixth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with six OSr2La2Al2 octahedra, edges with two equivalent OSr4Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the seventh O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, one Ta, and one Al atom. In the eighth O site, O is bonded to two equivalent Sr, two equivalent La, and two Al atoms to form distorted OSr2La2Al2 octahedra that share corners with six OSr4Al2 octahedra, edges with two equivalent OSr2La2Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the ninth O site, O is bonded in a distorted linear geometry to four Sr, one Ta, and one Al atom. In the tenth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, one Ta, and one Al atom. In the eleventh O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with six OSr4Al2 octahedra, edges with two equivalent OSr4Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the twelfth O site, O is bonded to two equivalent Sr, two equivalent La, and two Al atoms to form distorted OSr2La2Al2 octahedra that share corners with six OSr4Al2 octahedra, edges with two equivalent OSr2La2Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5AgPb3 by Materials Project

La5AgPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to two equivalent Ag and five equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing LaAg2Pb5 pentagonal bipyramids. Both La–Ag bond lengths are 3.21 Å. There are a spread of La–Pb bond distances ranging from 3.34–3.64 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.56 Å. Ag is bonded to six equivalent La atoms to form face-sharing AgLa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5FeGe3 by Materials Project

La5FeGe3 crystallizes in the hexagonal P6_3/mcm 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 Fe and five equivalent Ge atoms. Both La–Fe bond lengths are 2.87 Å. There are a spread of La–Ge bond distances ranging from 3.18–3.76 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All La–Ge bond lengths are 3.31 Å. Fe is bonded to six equivalent La atoms to form face-sharing FeLa6 octahedra. Ge is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5CuPb3 by Materials Project

La5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to two equivalent Cu and five equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing LaCu2Pb5 pentagonal bipyramids. Both La–Cu bond lengths are 3.04 Å. There are a spread of La–Pb bond distances ranging from 3.37–3.83 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.49 Å. Cu is bonded to six equivalent La atoms to form face-sharing CuLa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ge5 by Materials Project

La3Ge5 crystallizes in the orthorhombic Fdd2 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 ten Ge atoms. There are a spread of La–Ge bond distances ranging from 3.13–3.54 Å. In the second La site, La is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of La–Ge bond distances ranging from 3.19–3.54 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six La and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.63 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. There are one shorter (2.57 Å) and one longer (2.69 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six La and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Si3Rh by Materials Project

La2RhSi3 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 to twelve equivalent Si atoms to form LaSi12 cuboctahedra that share edges with twelve equivalent LaSi8Rh4 cuboctahedra and faces with eight LaSi12 cuboctahedra. There are six shorter (3.21 Å) and six longer (3.23 Å) La–Si bond lengths. In the second La site, La is bonded to four equivalent Rh and eight equivalent Si atoms to form a mixture of face and edge-sharing LaSi8Rh4 cuboctahedra. There are two shorter (3.21 Å) and two longer (3.24 Å) La–Rh bond lengths. There are four shorter (3.22 Å) and four longer (3.25 Å) La–Si bond lengths. Rh is bonded in a 3-coordinate geometry to six equivalent La and three equivalent Si atoms. All Rh–Si bond lengths are 2.42 Å. Si is bonded in a 1-coordinate geometry to six La, one Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Pb3C by Materials Project

La5Pb3C crystallizes in the hexagonal P6_3/mcm 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 five equivalent Pb and two equivalent C atoms. There are a spread of La–Pb bond distances ranging from 3.41–3.92 Å. Both La–C bond lengths are 2.67 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.42 Å. Pb is bonded in a 9-coordinate geometry to nine La atoms. C is bonded to six equivalent La atoms to form face-sharing CLa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5CuGe3 by Materials Project

La5CuGe3 crystallizes in the hexagonal P6_3/mcm 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 Cu and five equivalent Ge atoms. Both La–Cu bond lengths are 3.03 Å. There are a spread of La–Ge bond distances ranging from 3.15–3.54 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All La–Ge bond lengths are 3.36 Å. Cu is bonded to six equivalent La atoms to form face-sharing CuLa6 octahedra. Ge is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4CeZn5 by Materials Project

CeLa4Zn5 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ce–Zn bond lengths are 3.19 Å. There are two inequivalent La sites. In the first La site, La is bonded in a body-centered cubic geometry to eight Zn atoms. All La–Zn bond lengths are 3.23 Å. In the second La site, La is bonded in a body-centered cubic geometry to eight Zn atoms. There are four shorter (3.21 Å) and four longer (3.22 Å) La–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent La atoms. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight La atoms. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Si3Rh by Materials Project

La2RhSi3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to twelve equivalent Si atoms to form LaSi12 cuboctahedra that share edges with twelve equivalent LaSi8Rh4 cuboctahedra and faces with eight LaSi12 cuboctahedra. There are six shorter (3.22 Å) and six longer (3.24 Å) La–Si bond lengths. In the second La site, La is bonded to four equivalent Rh and eight equivalent Si atoms to form a mixture of edge and face-sharing LaSi8Rh4 cuboctahedra. All La–Rh bond lengths are 3.24 Å. There are four shorter (3.23 Å) and four longer (3.25 Å) La–Si bond lengths. Rh is bonded in a 3-coordinate geometry to six equivalent La and three equivalent Si atoms. All Rh–Si bond lengths are 2.42 Å. Si is bonded in a 1-coordinate geometry to six La, one Rh, and two equivalent Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Pb3Cl by Materials Project

La5Pb3Cl crystallizes in the hexagonal P6_3/mcm 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 five equivalent Pb and two equivalent Cl atoms. There are a spread of La–Pb bond distances ranging from 3.34–3.66 Å. Both La–Cl bond lengths are 3.10 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.50 Å. Pb is bonded in a 9-coordinate geometry to nine La atoms. Cl is bonded to six equivalent La atoms to form face-sharing ClLa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ge4Pd3Pt by Materials Project

La2PtPd3Ge4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to two equivalent Pt, six Pd, and eight Ge atoms. Both La–Pt bond lengths are 3.38 Å. All La–Pd bond lengths are 3.38 Å. All La–Ge bond lengths are 3.39 Å. Pt is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Pt–Ge bond lengths are 2.56 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.56 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.56 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Pt, two equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four Pd, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5CrPb3 by Materials Project

La5CrPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to two equivalent Cr and five equivalent Pb atoms to form a mixture of distorted face, edge, and corner-sharing LaCr2Pb5 pentagonal bipyramids. Both La–Cr bond lengths are 3.03 Å. There are a spread of La–Pb bond distances ranging from 3.42–3.78 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.50 Å. Cr is bonded to six equivalent La atoms to form face-sharing CrLa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5AsPb3 by Materials Project

La5Pb3As crystallizes in the hexagonal P6_3/mcm 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 five equivalent Pb and two equivalent As atoms. There are a spread of La–Pb bond distances ranging from 3.40–4.00 Å. Both La–As bond lengths are 2.98 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.49 Å. Pb is bonded in a 9-coordinate geometry to nine La atoms. As is bonded to six equivalent La atoms to form face-sharing AsLa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(SeO8)3 by Materials Project

La2Se3O22O2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight water molecules and two La2Se3O22 sheets oriented in the (0, 1, 0) direction. In each La2Se3O22 sheet, La is bonded in a 5-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.31–3.27 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.66 Å) and two longer (1.69 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.69 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one La and one Se atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one La and one Se atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Se atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one La and two O atoms. There is one shorter (1.26 Å) and one longer (2.02 Å) O–O bond length. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one La and two O atoms. In the eighth O site, O is bonded in a water-like geometry to one La and one Se atom. In the ninth O site, O is bonded in a distorted L-shaped geometry to one La and one O atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two equivalent La and one Se atom. In the eleventh O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5CuBi3 by Materials Project

La5CuBi3 crystallizes in the hexagonal P6_3/mcm 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 six equivalent Bi atoms. All La–Bi bond lengths are 3.49 Å. In the second La site, La is bonded to two equivalent Cu and five equivalent Bi atoms to form a mixture of distorted edge, corner, and face-sharing LaCu2Bi5 pentagonal bipyramids. Both La–Cu bond lengths are 3.05 Å. There are a spread of La–Bi bond distances ranging from 3.34–3.58 Å. Cu is bonded to six equivalent La atoms to form face-sharing CuLa6 octahedra. Bi is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗