cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725193
title: Materials Data on BaNaCrF6 by Materials Project

description: NaBaCrF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.90 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.84 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.29 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.93–1.96 Å. In the second Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.93–1.96 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two Ba2+, and one Cr3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, and one Cr3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Na1+, one Ba2+, and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, and one Cr3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Cr3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Cr3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Ba2+, and one Cr3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Cr3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Cr3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Cr3+ atom.
DOI: 10.17188/1725194
title: Materials Data on CaB8O15 by Materials Project

description: CaB8O15 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.77 Å. There are eight inequivalent B sites. In the first 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 1.34–1.41 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 1.36–1.38 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 1.45–1.53 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 (1.38 Å) B–O bond length. In the fifth 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 1.46–1.53 Å. In the sixth 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 1.45–1.53 Å. In the seventh 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 1.35–1.41 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ca and one B atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one B atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms.
DOI: 10.17188/1725195
title: Materials Data on SrBeGe by Materials Project

description: SrBeGe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Be and six equivalent Ge atoms to form a mixture of edge and face-sharing SrBe6Ge6 cuboctahedra. All Sr–Be bond lengths are 3.30 Å. All Sr–Ge bond lengths are 3.30 Å. Be is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Ge atoms. All Be–Ge bond lengths are 2.35 Å. Ge is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Be atoms.
DOI: 10.17188/1725196
title: Materials Data on Li5Fe8(BO3)8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1725197
title: Materials Data on CaFeSi2Rh by Materials Project

description: CaFeRhSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ca–Si bond lengths are 3.16 Å. Fe3+ is bonded to four equivalent Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent FeSi4 tetrahedra and edges with four equivalent RhSi4 tetrahedra. All Fe–Si bond lengths are 2.34 Å. Rh3+ is bonded to four equivalent Si4- atoms to form RhSi4 tetrahedra that share corners with four equivalent RhSi4 tetrahedra and edges with four equivalent FeSi4 tetrahedra. All Rh–Si bond lengths are 2.34 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ca2+, two equivalent Fe3+, two equivalent Rh3+, and one Si4- atom. The Si–Si bond length is 2.58 Å.
DOI: 10.17188/1725198
title: Materials Data on Na4CrO3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1725199
title: Materials Data on Ta2OsRh by Materials Project

description: Ta2OsRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2OsRh ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Os and one Rh atom. The Ta–Os bond length is 2.28 Å. The Ta–Rh bond length is 2.34 Å. Os is bonded in a linear geometry to two equivalent Ta atoms. Rh is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1725200
title: Materials Data on Na(WO3)2 by Materials Project

description: Na(WO3)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are eight shorter (2.64 Å) and four longer (2.94 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are four shorter (2.58 Å) and eight longer (2.82 Å) Na–O bond lengths. W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with four NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–11°. All W–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two equivalent W+5.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent W+5.50+ atoms.
DOI: 10.17188/1725201
title: Materials Data on TmSi3Ni5 by Materials Project

description: TmNi5Si3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to six Si4- atoms to form distorted TmSi6 pentagonal pyramids that share corners with twelve NiSi4 tetrahedra, edges with ten NiSi4 tetrahedra, and faces with two equivalent TmSi6 pentagonal pyramids. There are a spread of Tm–Si bond distances ranging from 2.89–2.91 Å. There are five inequivalent Ni+1.80+ sites. In the first Ni+1.80+ site, Ni+1.80+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.48 Å. In the second Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent TmSi6 pentagonal pyramids, corners with thirteen NiSi4 tetrahedra, edges with three equivalent TmSi6 pentagonal pyramids, and edges with three equivalent NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.32–2.38 Å. In the third Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent TmSi6 pentagonal pyramids, corners with eight NiSi4 tetrahedra, edges with three equivalent TmSi6 pentagonal pyramids, and edges with four NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.29–2.40 Å. In the fourth Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with six equivalent TmSi6 pentagonal pyramids, corners with eight NiSi4 tetrahedra, an edgeedge with one TmSi6 pentagonal pyramid, and edges with four NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.25–2.30 Å. In the fifth Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent TmSi6 pentagonal pyramids, corners with thirteen NiSi4 tetrahedra, edges with three equivalent TmSi6 pentagonal pyramids, and edges with three equivalent NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.25–2.34 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Tm3+ and seven Ni+1.80+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Tm3+ and seven Ni+1.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Tm3+ and seven Ni+1.80+ atoms.
DOI: 10.17188/1725202
title: Materials Data on PuAl2Pd5 by Materials Project

description: PuPd5Al2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu is bonded to twelve Pd atoms to form a mixture of corner and face-sharing PuPd12 cuboctahedra. There are four shorter (2.95 Å) and eight longer (3.03 Å) Pu–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Pu atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Pu and four equivalent Al atoms. There are two shorter (2.59 Å) and two longer (2.63 Å) Pd–Al bond lengths. Al is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1725203
title: Materials Data on InAgSe2 by Materials Project

description: AgInSe2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with six equivalent AgSe4 tetrahedra and corners with six equivalent InSe4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.75 Å) Ag–Se bond lengths. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with six equivalent AgSe4 tetrahedra and corners with six equivalent InSe4 tetrahedra. There are one shorter (2.55 Å) and three longer (2.76 Å) In–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Ag1+ and three equivalent In3+ atoms to form corner-sharing SeIn3Ag tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Ag1+ and one In3+ atom to form corner-sharing SeInAg3 tetrahedra.
DOI: 10.17188/1725204
title: Materials Data on Mn7GeN6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1725205
title: Materials Data on LiCeS2O9 by Materials Project

description: LiCeS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. Ce is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.03–2.82 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.51 Å) S–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Li and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Li, one Ce, and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ce and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Li and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Ce atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Ce and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom.
DOI: 10.17188/1725206
title: Materials Data on Pr3Cr by Materials Project

description: Pr3Cr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Pr and four equivalent Cr atoms to form distorted PrPr8Cr4 cuboctahedra that share corners with twelve equivalent PrPr8Cr4 cuboctahedra, edges with eight equivalent PrPr8Cr4 cuboctahedra, edges with eight equivalent CrPr12 cuboctahedra, faces with four equivalent CrPr12 cuboctahedra, and faces with ten equivalent PrPr8Cr4 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.57 Å) Pr–Pr bond lengths. All Pr–Cr bond lengths are 3.57 Å. In the second Pr site, Pr is bonded in a distorted square co-planar geometry to eight equivalent Pr and four equivalent Cr atoms. All Pr–Cr bond lengths are 3.44 Å. Cr is bonded to twelve Pr atoms to form CrPr12 cuboctahedra that share corners with four equivalent CrPr12 cuboctahedra, edges with eight equivalent CrPr12 cuboctahedra, edges with sixteen equivalent PrPr8Cr4 cuboctahedra, faces with four equivalent CrPr12 cuboctahedra, and faces with eight equivalent PrPr8Cr4 cuboctahedra.
DOI: 10.17188/1725207
title: Materials Data on Hf3Ga by Materials Project

description: Hf3Ga is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to eight Hf and four equivalent Ga atoms to form distorted HfHf8Ga4 cuboctahedra that share corners with twelve equivalent HfHf8Ga4 cuboctahedra, edges with eight equivalent HfHf8Ga4 cuboctahedra, edges with eight equivalent GaHf12 cuboctahedra, faces with four equivalent GaHf12 cuboctahedra, and faces with ten equivalent HfHf8Ga4 cuboctahedra. There are four shorter (2.97 Å) and four longer (3.11 Å) Hf–Hf bond lengths. All Hf–Ga bond lengths are 3.11 Å. In the second Hf site, Hf is bonded in a distorted square co-planar geometry to eight equivalent Hf and four equivalent Ga atoms. All Hf–Ga bond lengths are 2.97 Å. Ga is bonded to twelve Hf atoms to form GaHf12 cuboctahedra that share corners with four equivalent GaHf12 cuboctahedra, edges with eight equivalent GaHf12 cuboctahedra, edges with sixteen equivalent HfHf8Ga4 cuboctahedra, faces with four equivalent GaHf12 cuboctahedra, and faces with eight equivalent HfHf8Ga4 cuboctahedra.
DOI: 10.17188/1725208
title: Materials Data on InGaCuAgSe4 by Materials Project

description: AgCuInGaSe4 is Clathrate-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Ag–Se bond lengths are 2.66 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded to one Ag1+, one Cu1+, one In3+, and one Ga3+ atom to form corner-sharing SeInGaCuAg tetrahedra.
DOI: 10.17188/1725209
title: Materials Data on Fe4As2O11 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1725210
title: Materials Data on Be2Ni(NF7)2 by Materials Project

description: (BeF2)2Ni(NF5)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four beryllium fluoride molecules and two Ni(NF5)2 clusters. In each Ni(NF5)2 cluster, Ni2+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (1.76 Å) and two longer (2.26 Å) Ni–F bond lengths. N4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.39 Å) and one longer (1.50 Å) N–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one N4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ni2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one N4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one N4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ni2+ atom.
DOI: 10.17188/1725211
title: Materials Data on Sm2MnTe5Cl2O13 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1725212
title: Materials Data on La2(SnPb)3 by Materials Project

description: La2(PbSn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded to six Pb and six Sn atoms to form LaSn6Pb6 cuboctahedra that share corners with twelve equivalent LaSn6Pb6 cuboctahedra, edges with four equivalent SnLa4Pb8 cuboctahedra, edges with twelve PbLa4Sn6Pb2 cuboctahedra, faces with two equivalent SnLa4Pb8 cuboctahedra, faces with six equivalent LaSn6Pb6 cuboctahedra, and faces with six PbLa4Sn6Pb2 cuboctahedra. There are four shorter (3.49 Å) and two longer (3.50 Å) La–Pb bond lengths. There are a spread of La–Sn bond distances ranging from 3.42–3.48 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent La, two equivalent Pb, and six Sn atoms to form distorted PbLa4Sn6Pb2 cuboctahedra that share corners with twelve equivalent PbLa4Sn6Pb2 cuboctahedra, edges with four equivalent PbLa4Sn4Pb4 cuboctahedra, edges with four equivalent SnLa4Pb8 cuboctahedra, edges with eight equivalent LaSn6Pb6 cuboctahedra, faces with two equivalent SnLa4Pb8 cuboctahedra, faces with four equivalent LaSn6Pb6 cuboctahedra, and faces with eight PbLa4Sn6Pb2 cuboctahedra. Both Pb–Pb bond lengths are 3.46 Å. There are a spread of Pb–Sn bond distances ranging from 3.43–3.48 Å. In the second Pb site, Pb is bonded to four equivalent La, four equivalent Pb, and four equivalent Sn atoms to form distorted PbLa4Sn4Pb4 cuboctahedra that share corners with four equivalent PbLa4Sn4Pb4 cuboctahedra, edges with eight equivalent LaSn6Pb6 cuboctahedra, edges with eight equivalent PbLa4Sn6Pb2 cuboctahedra, faces with four equivalent LaSn6Pb6 cuboctahedra, faces with four equivalent SnLa4Pb8 cuboctahedra, and faces with eight PbLa4Sn6Pb2 cuboctahedra. All Pb–Sn bond lengths are 3.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Pb atoms. In the second Sn site, Sn is bonded to four equivalent La and eight Pb atoms to form SnLa4Pb8 cuboctahedra that share corners with four equivalent SnLa4Pb8 cuboctahedra, edges with eight equivalent LaSn6Pb6 cuboctahedra, edges with eight equivalent PbLa4Sn6Pb2 cuboctahedra, faces with four equivalent LaSn6Pb6 cuboctahedra, faces with four equivalent SnLa4Pb8 cuboctahedra, and faces with eight PbLa4Sn6Pb2 cuboctahedra. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Pb atoms.