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Materials Data on LaAl(NO4)6 by Materials Project

La(NO3)6AlO6 is Halite, Rock Salt structured and crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four AlO6 clusters and four La(NO3)6 clusters. In each AlO6 cluster, Al is bonded in an octahedral geometry to six O atoms. There is three shorter (1.84 Å) and three longer (1.85 Å) Al–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a single-bond geometry to one Al atom. In each La(NO3)6 cluster, La is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.69–2.72 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.28 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.28 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom.

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Materials Data on La2Ga5Au3 by Materials Project

La2Au3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to six Au and ten Ga atoms. There are four shorter (3.35 Å) and two longer (3.48 Å) La–Au bond lengths. There are a spread of La–Ga bond distances ranging from 3.47–3.60 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to four equivalent La, two equivalent Au, and three Ga atoms. Both Au–Au bond lengths are 2.74 Å. There are one shorter (2.50 Å) and two longer (2.74 Å) Au–Ga bond lengths. In the second Au site, Au is bonded to four equivalent La, four equivalent Au, and four equivalent Ga atoms to form AuLa4Ga4Au4 cuboctahedra that share corners with four equivalent AuLa4Ga4Au4 cuboctahedra, faces with four equivalent AuLa4Ga4Au4 cuboctahedra, and faces with four equivalent GaLa4Au8 tetrahedra. All Au–Ga bond lengths are 3.17 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.64 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.64 Å. In the third Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent La, one Au, and four Ga atoms. In the fourth Ga site, Ga is bonded to four equivalent La and eight Au atoms to form distorted GaLa4Au8 tetrahedra that share corners with four equivalent GaLa4Au8 tetrahedra, faces with four equivalent AuLa4Ga4Au4 cuboctahedra, and faces with four equivalent GaLa4Au8 tetrahedra.

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Materials Data on LaYMg6 by Materials Project

Mg6LaY is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to seven Mg, two equivalent La, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.41 Å. Both Mg–La bond lengths are 3.33 Å. There are one shorter (3.34 Å) and one longer (3.37 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent Y atoms to form distorted MgLa2Y2Mg8 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with six equivalent MgLa2Y2Mg8 cuboctahedra, edges with two equivalent YMg12 cuboctahedra, edges with four equivalent LaMg12 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgLa2Y2Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. Both Mg–La bond lengths are 3.37 Å. Both Mg–Y bond lengths are 3.51 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to seven Mg, two equivalent La, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.37 Å. There are one shorter (3.35 Å) and one longer (3.36 Å) Mg–La bond lengths. Both Mg–Y bond lengths are 3.31 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent Y atoms to form distorted MgLa2Y2Mg8 cuboctahedra that share corners with four equivalent LaMg12 cuboctahedra, corners with six equivalent MgLa2Y2Mg8 cuboctahedra, edges with two equivalent LaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgLa2Y2Mg8 cuboctahedra. Both Mg–La bond lengths are 3.52 Å. Both Mg–Y bond lengths are 3.32 Å. La is bonded to twelve Mg atoms to form distorted LaMg12 cuboctahedra that share corners with four equivalent MgLa2Y2Mg8 cuboctahedra, corners with six equivalent LaMg12 cuboctahedra, edges with six MgLa2Y2Mg8 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, faces with four MgLa2Y2Mg8 cuboctahedra, and faces with six equivalent YMg12 cuboctahedra. Y is bonded to twelve Mg atoms to form distorted YMg12 cuboctahedra that share corners with four equivalent MgLa2Y2Mg8 cuboctahedra, corners with six equivalent YMg12 cuboctahedra, edges with six MgLa2Y2Mg8 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with four MgLa2Y2Mg8 cuboctahedra, and faces with six equivalent LaMg12 cuboctahedra.

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Materials Data on La2Ga5Cu3 by Materials Project

La2Cu3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to six Cu and ten Ga atoms. There are four shorter (3.33 Å) and two longer (3.37 Å) La–Cu bond lengths. There are a spread of La–Ga bond distances ranging from 3.30–3.37 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.49 Å. In the second Cu site, Cu is bonded to four equivalent La and eight Ga atoms to form distorted CuLa4Ga8 cuboctahedra that share corners with four equivalent CuLa4Ga8 cuboctahedra, faces with four equivalent CuLa4Ga8 cuboctahedra, and faces with four equivalent GaLa4Ga4Cu4 cuboctahedra. There are four shorter (2.55 Å) and four longer (3.06 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.49 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Cu, and three Ga atoms. There are one shorter (2.54 Å) and two longer (2.55 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La, four Cu, and one Ga atom. In the third Ga site, Ga is bonded to four equivalent La, four equivalent Cu, and four equivalent Ga atoms to form GaLa4Ga4Cu4 cuboctahedra that share corners with four equivalent GaLa4Ga4Cu4 cuboctahedra, faces with four equivalent CuLa4Ga8 cuboctahedra, and faces with four equivalent GaLa4Ga4Cu4 cuboctahedra.

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Materials Data on La2H5 by Materials Project

La2H5 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are two inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a distorted body-centered cubic geometry to eleven H1- atoms. There are a spread of La–H bond distances ranging from 2.40–2.79 Å. In the second La+2.50+ site, La+2.50+ is bonded in a distorted body-centered cubic geometry to eleven H1- atoms. There are a spread of La–H bond distances ranging from 2.39–2.85 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four La+2.50+ atoms to form HLa4 tetrahedra that share corners with six equivalent HLa6 octahedra, corners with sixteen equivalent HLa4 tetrahedra, edges with six equivalent HLa4 tetrahedra, and faces with two equivalent HLa6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. In the second H1- site, H1- is bonded to six La+2.50+ atoms to form HLa6 octahedra that share corners with four equivalent HLa6 octahedra, corners with twenty-four equivalent HLa4 tetrahedra, edges with four equivalent HLa6 octahedra, and faces with eight equivalent HLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–4°.

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Materials Data on LaMg6Ga by Materials Project

Mg6LaGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg, two equivalent La, and one Ga atom. There are a spread of Mg–Mg bond distances ranging from 3.14–3.29 Å. There are one shorter (3.36 Å) and one longer (3.43 Å) Mg–La bond lengths. The Mg–Ga bond length is 3.18 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to seven Mg, two equivalent La, and two equivalent Ga atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.50 Å. Both Mg–La bond lengths are 3.30 Å. Both Mg–Ga bond lengths are 3.15 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent La atoms. Both Mg–Mg bond lengths are 3.16 Å. Both Mg–La bond lengths are 3.27 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ga atoms. Both Mg–Ga bond lengths are 3.28 Å. La is bonded to ten Mg and two equivalent Ga atoms to form a mixture of distorted face and corner-sharing LaMg10Ga2 cuboctahedra. Both La–Ga bond lengths are 3.16 Å. Ga is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms.

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Materials Data on LaMg6Zn by Materials Project

Mg6LaZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to eight Mg, two equivalent La, and one Zn atom. There are a spread of Mg–Mg bond distances ranging from 3.11–3.35 Å. There are one shorter (3.42 Å) and one longer (3.50 Å) Mg–La bond lengths. The Mg–Zn bond length is 2.94 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to six Mg, two equivalent La, and two equivalent Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.26 Å. Both Mg–La bond lengths are 3.31 Å. Both Mg–Zn bond lengths are 3.06 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zn atoms. Both Mg–Mg bond lengths are 3.16 Å. Both Mg–Zn bond lengths are 3.36 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms. Both Mg–La bond lengths are 3.26 Å. La is bonded to ten Mg and two equivalent Zn atoms to form a mixture of distorted corner and face-sharing LaMg10Zn2 cuboctahedra. Both La–Zn bond lengths are 3.19 Å. Zn is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms.

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Materials Data on LaCe(GePt)4 by Materials Project

CeLa(PtGe)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Ce–Pt bond distances ranging from 3.29–3.40 Å. There are a spread of Ce–Ge bond distances ranging from 3.25–3.40 Å. La is bonded in a 8-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of La–Pt bond distances ranging from 3.33–3.42 Å. There are a spread of La–Ge bond distances ranging from 3.30–3.39 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.54 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Ce and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.45–2.53 Å. In the third Pt site, Pt is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent La, and four Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.60 Å. In the fourth Pt site, Pt is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent La, and four Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.58 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent La, and four Pt atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent La, and four Pt atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La and five Pt atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce and five Pt atoms.

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Materials Data on LaAl3Ni2 by Materials Project

LaNi2Al3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 7-coordinate geometry to two equivalent La, eight equivalent Ni, and eleven Al atoms. Both La–La bond lengths are 3.51 Å. There are four shorter (3.52 Å) and four longer (3.63 Å) La–Ni bond lengths. There are a spread of La–Al bond distances ranging from 3.18–3.55 Å. Ni is bonded in a 6-coordinate geometry to four equivalent La and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.53 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to three equivalent La, four equivalent Ni, and four Al atoms. There are two shorter (2.64 Å) and two longer (2.73 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to four equivalent La, four equivalent Ni, and one Al atom.

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Materials Data on La5Ir3 by Materials Project

La5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to five Ir atoms to form distorted LaIr5 trigonal bipyramids that share corners with four equivalent LaIr4 tetrahedra, corners with eleven equivalent LaIr5 trigonal bipyramids, an edgeedge with one LaIr4 tetrahedra, edges with six equivalent LaIr5 trigonal bipyramids, and faces with two equivalent LaIr5 trigonal bipyramids. There are a spread of La–Ir bond distances ranging from 3.01–3.31 Å. In the second La site, La is bonded to four equivalent Ir atoms to form LaIr4 tetrahedra that share corners with sixteen equivalent LaIr5 trigonal bipyramids, edges with two equivalent LaIr4 tetrahedra, and edges with four equivalent LaIr5 trigonal bipyramids. All La–Ir bond lengths are 2.99 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight La atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent La atoms.

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Materials Data on LaU3Al8 by Materials Project

U3LaAl8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 1-coordinate geometry to four U and twelve Al atoms. There are one shorter (2.51 Å) and three longer (3.51 Å) U–U bond lengths. There are a spread of U–Al bond distances ranging from 3.06–3.43 Å. In the second U site, U is bonded in a 10-coordinate geometry to three equivalent U, one La, and twelve Al atoms. The U–La bond length is 3.28 Å. There are a spread of U–Al bond distances ranging from 3.14–3.25 Å. In the third U site, U is bonded in a 1-coordinate geometry to one U, three equivalent La, and twelve Al atoms. All U–La bond lengths are 3.60 Å. There are a spread of U–Al bond distances ranging from 3.04–3.67 Å. La is bonded in a 12-coordinate geometry to four U and twelve Al atoms. There are a spread of La–Al bond distances ranging from 3.24–3.29 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four U, two equivalent La, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing AlLa2U4Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.69–2.80 Å. In the second Al site, Al is bonded to five U, one La, and six Al atoms to form a mixture of edge, face, and corner-sharing AlLaU5Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.69–2.79 Å. In the third Al site, Al is bonded to three equivalent U, three equivalent La, and six Al atoms to form AlLa3U3Al6 cuboctahedra that share corners with eighteen AlLa2U4Al6 cuboctahedra, edges with six equivalent AlLa3U3Al6 cuboctahedra, and faces with eighteen AlLa2U4Al6 cuboctahedra. In the fourth Al site, Al is bonded to six U and six Al atoms to form AlU6Al6 cuboctahedra that share corners with eighteen AlLa2U4Al6 cuboctahedra, edges with six equivalent AlU6Al6 cuboctahedra, and faces with eighteen AlLa2U4Al6 cuboctahedra.

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Materials Data on La6Mg23C by Materials Project

Mg23La6C crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to ten Mg and three equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.47 Å. All Mg–La bond lengths are 3.74 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent La atoms to form MgLa4Mg8 cuboctahedra that share corners with twelve MgLa4Mg8 cuboctahedra, edges with two equivalent CLa6 octahedra, and faces with sixteen MgLa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.97 Å. All Mg–La bond lengths are 3.75 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Mg site, Mg is bonded to nine Mg and three equivalent La atoms to form MgLa3Mg9 cuboctahedra that share corners with twelve MgLa4Mg8 cuboctahedra, faces with twelve MgLa4Mg8 cuboctahedra, and a faceface with one CLa6 octahedra. All Mg–Mg bond lengths are 3.14 Å. All Mg–La bond lengths are 3.56 Å. La is bonded in a single-bond geometry to twelve Mg and one C atom. The La–C bond length is 2.69 Å. C is bonded to six equivalent La atoms to form CLa6 octahedra that share edges with twelve equivalent MgLa4Mg8 cuboctahedra and faces with eight equivalent MgLa3Mg9 cuboctahedra.

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Materials Data on LaMg6Bi by Materials Project

Mg6LaBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent Bi atoms to form MgLa2Mg8Bi2 cuboctahedra that share corners with four equivalent LaMg10Bi2 cuboctahedra, corners with four equivalent BiLa2Mg10 cuboctahedra, corners with ten equivalent MgLa2Mg8Bi2 cuboctahedra, edges with two equivalent MgLa2Mg8Bi2 cuboctahedra, edges with two equivalent LaMg10Bi2 cuboctahedra, edges with two equivalent BiLa2Mg10 cuboctahedra, faces with two equivalent LaMg10Bi2 cuboctahedra, faces with two equivalent BiLa2Mg10 cuboctahedra, and faces with four equivalent MgLa2Mg8Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.29 Å. There are one shorter (3.45 Å) and one longer (3.59 Å) Mg–La bond lengths. There are one shorter (3.47 Å) and one longer (3.57 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to six Mg, two equivalent La, and two equivalent Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.32 Å. Both Mg–La bond lengths are 3.40 Å. Both Mg–Bi bond lengths are 3.35 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms. Both Mg–Mg bond lengths are 3.19 Å. Both Mg–La bond lengths are 3.40 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent Bi atoms. Both Mg–Bi bond lengths are 3.40 Å. La is bonded to ten Mg and two equivalent Bi atoms to form distorted LaMg10Bi2 cuboctahedra that share corners with four equivalent BiLa2Mg10 cuboctahedra, corners with six equivalent LaMg10Bi2 cuboctahedra, corners with eight equivalent MgLa2Mg8Bi2 cuboctahedra, edges with two equivalent BiLa2Mg10 cuboctahedra, edges with four equivalent MgLa2Mg8Bi2 cuboctahedra, faces with two equivalent LaMg10Bi2 cuboctahedra, faces with two equivalent BiLa2Mg10 cuboctahedra, and faces with four equivalent MgLa2Mg8Bi2 cuboctahedra. Both La–Bi bond lengths are 3.19 Å. Bi is bonded to ten Mg and two equivalent La atoms to form distorted BiLa2Mg10 cuboctahedra that share corners with four equivalent LaMg10Bi2 cuboctahedra, corners with six equivalent BiLa2Mg10 cuboctahedra, corners with eight equivalent MgLa2Mg8Bi2 cuboctahedra, edges with two equivalent LaMg10Bi2 cuboctahedra, edges with four equivalent MgLa2Mg8Bi2 cuboctahedra, faces with two equivalent LaMg10Bi2 cuboctahedra, faces with two equivalent BiLa2Mg10 cuboctahedra, and faces with four equivalent MgLa2Mg8Bi2 cuboctahedra.

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Materials Data on La2Si2O5 by Materials Project

La2Si2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All La–O bond lengths are 2.74 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent SiO5 square pyramids. There are eight shorter (2.65 Å) and four longer (2.79 Å) La–O bond lengths. Si is bonded to five O atoms to form SiO5 square pyramids that share corners with five equivalent SiO5 square pyramids and faces with four equivalent LaO12 cuboctahedra. There is one shorter (1.83 Å) and four longer (1.97 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to four La and two equivalent Si atoms to form a mixture of face, edge, and corner-sharing OLa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O site, O is bonded in a linear geometry to four equivalent La and two equivalent Si atoms.

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Materials Data on LaTh3Ru8 by Materials Project

Th3LaRu8 is Cubic Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to four Th and twelve Ru atoms. All Th–Th bond lengths are 3.35 Å. There are a spread of Th–Ru bond distances ranging from 3.16–3.20 Å. In the second Th site, Th is bonded in a 12-coordinate geometry to three equivalent Th, one La, and twelve Ru atoms. The Th–La bond length is 3.28 Å. There are a spread of Th–Ru bond distances ranging from 3.16–3.21 Å. In the third Th site, Th is bonded in a 12-coordinate geometry to one Th, three equivalent La, and twelve Ru atoms. All Th–La bond lengths are 3.33 Å. There are a spread of Th–Ru bond distances ranging from 3.18–3.22 Å. La is bonded in a 12-coordinate geometry to four Th and twelve Ru atoms. There are nine shorter (3.20 Å) and three longer (3.21 Å) La–Ru bond lengths. There are four inequivalent Ru sites. In the first Ru site, Ru is bonded to four Th, two equivalent La, and six Ru atoms to form a mixture of corner, edge, and face-sharing RuLa2Th4Ru6 cuboctahedra. There are a spread of Ru–Ru bond distances ranging from 2.70–2.74 Å. In the second Ru site, Ru is bonded to five Th, one La, and six Ru atoms to form a mixture of corner, edge, and face-sharing RuLaTh5Ru6 cuboctahedra. There are a spread of Ru–Ru bond distances ranging from 2.70–2.74 Å. In the third Ru site, Ru is bonded to three equivalent Th, three equivalent La, and six Ru atoms to form RuLa3Th3Ru6 cuboctahedra that share corners with eighteen RuLa2Th4Ru6 cuboctahedra, edges with six equivalent RuLa3Th3Ru6 cuboctahedra, and faces with eighteen RuLa2Th4Ru6 cuboctahedra. In the fourth Ru site, Ru is bonded to six Th and six Ru atoms to form RuTh6Ru6 cuboctahedra that share corners with eighteen RuLa2Th4Ru6 cuboctahedra, edges with six equivalent RuTh6Ru6 cuboctahedra, and faces with eighteen RuLa2Th4Ru6 cuboctahedra.

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Materials Data on La6Mg23Si by Materials Project

Mg23La6Si crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent La atoms to form MgLa4Mg8 cuboctahedra that share corners with four equivalent MgLa4Mg8 cuboctahedra, edges with two equivalent SiLa6 octahedra, and faces with eight equivalent MgLa4Mg8 cuboctahedra. There are four shorter (2.99 Å) and four longer (3.19 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.71 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three equivalent La atoms. There are three shorter (3.21 Å) and three longer (3.43 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.51 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to seven Mg and three equivalent La atoms. All Mg–La bond lengths are 3.56 Å. La is bonded in a distorted single-bond geometry to twelve Mg and one Si atom. The La–Si bond length is 3.04 Å. Si is bonded to six equivalent La atoms to form SiLa6 octahedra that share edges with twelve equivalent MgLa4Mg8 cuboctahedra.

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Materials Data on LaBr3O7 by Materials Project

LaO7Br3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.31–2.63 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one La and one Br atom. The O–Br bond length is 1.76 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.74 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.68 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.70 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one Br atom. The O–Br bond length is 1.77 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.69 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.75 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms. In the second Br site, Br is bonded in a water-like geometry to two O atoms. In the third Br site, Br is bonded in a water-like geometry to two O atoms.

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DOE OSTI2020

Materials Data on LaH6CO7 by Materials Project

LaCH6O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.36–2.98 Å. C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one C atom. In the second O site, O is bonded in a single-bond geometry to one La and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent La and one O atom. The O–O bond length is 1.50 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent La and one O atom. In the fifth O site, O is bonded in a water-like geometry to one La and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one La and two H atoms. In the seventh O site, O is bonded in a water-like geometry to two equivalent La and two H atoms.

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