cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681038
title: Materials Data on PuP2H2CO6 by Materials Project

description: PuCP2H2O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pu4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pu–O bond distances ranging from 2.28–2.56 Å. C4- is bonded in a distorted tetrahedral geometry to two equivalent P5+ and two H1+ atoms. Both C–P bond lengths are 1.81 Å. Both C–H bond lengths are 1.10 Å. P5+ is bonded to one C4- and three O2- atoms to form distorted corner-sharing PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pu4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Pu4+ and one P5+ atom.
DOI: 10.17188/1681039
title: Materials Data on In3Co by Materials Project

description: CoIn3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Co is bonded in a 9-coordinate geometry to one Co and eight In atoms. The Co–Co bond length is 2.51 Å. There are a spread of Co–In bond distances ranging from 2.55–2.79 Å. There are three inequivalent In sites. In the first In site, In is bonded in a linear geometry to two equivalent Co atoms. In the second In site, In is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the third In site, In is bonded in a 4-coordinate geometry to four equivalent Co atoms.
DOI: 10.17188/1681040
title: Materials Data on Zr6Ga2CoH10 by Materials Project

description: Zr6CoGa2H10 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Ga and seven H atoms. Both Zr–Ga bond lengths are 3.04 Å. There are a spread of Zr–H bond distances ranging from 2.09–2.20 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Ga and five H atoms. There are two shorter (3.06 Å) and two longer (3.12 Å) Zr–Ga bond lengths. There are a spread of Zr–H bond distances ranging from 2.04–2.11 Å. Co is bonded to five H atoms to form corner-sharing CoH5 trigonal bipyramids. There is three shorter (1.69 Å) and two longer (1.80 Å) Co–H bond length. Ga is bonded in a 10-coordinate geometry to nine Zr and one Ga atom. The Ga–Ga bond length is 2.86 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Zr and two equivalent Co atoms to form HZr3Co2 trigonal bipyramids that share corners with six equivalent HZr4 tetrahedra, corners with two equivalent HZr3Co2 trigonal bipyramids, and edges with nine HZr4 tetrahedra. In the second H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with ten HZr4 tetrahedra, edges with four HZr4 tetrahedra, and an edgeedge with one HZr3Co2 trigonal bipyramid. In the third H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with twelve HZr4 tetrahedra, corners with two equivalent HZr3Co2 trigonal bipyramids, and edges with three HZr4 tetrahedra. In the fourth H site, H is bonded to three Zr and one Co atom to form HZr3Co tetrahedra that share corners with ten HZr4 tetrahedra, edges with three HZr4 tetrahedra, and edges with two equivalent HZr3Co2 trigonal bipyramids.
DOI: 10.17188/1681229
title: Materials Data on YSb(PbO3)2 by Materials Project

description: YSb(PbO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are two shorter (2.25 Å) and four longer (2.27 Å) Y–O bond lengths. Pb2+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.68 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are two shorter (2.01 Å) and four longer (2.02 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, two equivalent Pb2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one Pb2+, and one Sb5+ atom.
DOI: 10.17188/1681231
title: Materials Data on ZrPbN2 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: 10.17188/1681232
title: Materials Data on Li2O 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: 10.17188/1681233
title: Materials Data on LiCaSb by Materials Project

description: CaLiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Sb3- atoms to form LiSb4 tetrahedra that share corners with twelve equivalent CaSb6 octahedra, corners with twelve equivalent LiSb4 tetrahedra, and faces with four equivalent CaSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Li–Sb bond lengths are 2.90 Å. Ca2+ is bonded to six equivalent Sb3- atoms to form CaSb6 octahedra that share corners with six equivalent CaSb6 octahedra, corners with twelve equivalent LiSb4 tetrahedra, edges with twelve equivalent CaSb6 octahedra, and faces with four equivalent LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Sb bond lengths are 3.35 Å. Sb3- is bonded in a 4-coordinate geometry to four equivalent Li1+ and six equivalent Ca2+ atoms.
DOI: 10.17188/1681234
title: Materials Data on Ag2GeSe3 by Materials Project

description: Ag2GeSe3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with five equivalent GeSe4 tetrahedra and corners with seven equivalent AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.65–2.71 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with ten equivalent AgSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.37–2.54 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+ and one Ge4+ atom to form corner-sharing SeAg3Ge tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Ag1+ and two equivalent Ge4+ atoms to form corner-sharing SeAg2Ge2 tetrahedra.
DOI: 10.17188/1681235
title: Materials Data on SrIn3Hg by Materials Project

description: SrHgIn3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to four equivalent Hg and twelve In atoms. All Sr–Hg bond lengths are 3.69 Å. There are a spread of Sr–In bond distances ranging from 3.69–3.97 Å. Hg is bonded in a 9-coordinate geometry to four equivalent Sr and five In atoms. There are one shorter (2.77 Å) and four longer (2.97 Å) Hg–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to four equivalent Sr, two equivalent Hg, and two equivalent In atoms. Both In–In bond lengths are 2.99 Å. In the second In site, In is bonded in a 1-coordinate geometry to four equivalent Sr, one Hg, and four equivalent In atoms.
DOI: 10.17188/1681236
title: Materials Data on La2AlZn by Materials Project

description: La2ZnAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2ZnAl ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Zn and one Al atom. The La–Zn bond length is 2.75 Å. The La–Al bond length is 2.80 Å. Zn is bonded in a linear geometry to two equivalent La atoms. Al is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1681238
title: Materials Data on Er(ClO2)3 by Materials Project

description: Er(O2Cl)3 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Er(O2Cl)3 sheet oriented in the (0, 1, 0) direction. Er is bonded in a distorted octahedral geometry to six O atoms. All Er–O bond lengths are 2.25 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.57 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.58 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.57 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent O atoms.
DOI: 10.17188/1681239
title: Materials Data on Na2CoGeO4 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: 10.17188/1681240
title: Materials Data on Ni(PO5)2 by Materials Project

description: Ni(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ni(PO5)2 sheet oriented in the (-1, 0, 2) direction. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.99 Å) and four longer (2.06 Å) Ni–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ni and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Ni atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one P atom.
DOI: 10.17188/1681241
title: Materials Data on KV3(PbO3)4 by Materials Project

description: KPb4(VO4)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.08 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four equivalent VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.25–2.76 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one V5+, and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one V5+, and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one V5+, and two Pb2+ atoms.
DOI: 10.17188/1681243
title: Materials Data on P2H24PtC12(IN3)2 by Materials Project

description: PtI2(PH12(C2N)3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5-triaza-7-phosphaadamantane molecules and two platinum(ii) iodide molecules.
DOI: 10.17188/1681244
title: Materials Data on CsSO4 by Materials Project

description: CsSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.66 Å. S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three equivalent Cs and one S atom. In the second O site, O is bonded in a single-bond geometry to three equivalent Cs and one S atom. In the third O site, O is bonded in a single-bond geometry to three equivalent Cs and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three equivalent Cs and one S atom.
DOI: 10.17188/1681245
title: Materials Data on CsRb2FeF6 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: 10.17188/1681247
title: Materials Data on AlCuCl4 by Materials Project

description: CuAlCl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with four equivalent AlCl4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.36 Å) Cu–Cl bond lengths. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with four equivalent CuCl4 tetrahedra. There are one shorter (2.17 Å) and three longer (2.18 Å) Al–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cu1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Cu1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cu1+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cu1+ and one Al3+ atom.
DOI: 10.17188/1681248
title: Materials Data on SrLiSb by Materials Project

description: SrLiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four lithium molecules and one SrSb framework. In the SrSb framework, Sr2+ is bonded to four equivalent Sb3- atoms to form corner-sharing SrSb4 tetrahedra. All Sr–Sb bond lengths are 3.25 Å. Sb3- is bonded to four equivalent Sr2+ atoms to form corner-sharing SbSr4 tetrahedra.
DOI: 10.17188/1681249
title: Materials Data on CoH9C6(S2O)3 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: 10.17188/1681250
title: Materials Data on Li3Y4Ti4(S2O5)2 by Materials Project

description: Li3Y4Ti4(S2O5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.92 Å) and two longer (2.10 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.08 Å) Li–O bond lengths. Y3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.88–2.97 Å. There are a spread of Y–O bond distances ranging from 2.43–2.49 Å. Ti+3.25+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. The Ti–S bond length is 2.55 Å. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. S2- is bonded in a 6-coordinate geometry to five equivalent Y3+ and one Ti+3.25+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Y3+, and two equivalent Ti+3.25+ atoms to form distorted OLiY2Ti2 trigonal bipyramids that share a cornercorner with one OLiY2Ti2 trigonal bipyramid, edges with two equivalent OLi3Ti2 square pyramids, and edges with four OLiY2Ti2 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Y3+ and two equivalent Ti+3.25+ atoms. In the third O2- site, O2- is bonded to three Li1+ and two equivalent Ti+3.25+ atoms to form OLi3Ti2 square pyramids that share corners with three equivalent OLi3Ti2 square pyramids and edges with six OLiY2Ti2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Y3+, and two equivalent Ti+3.25+ atoms to form distorted OLiY2Ti2 trigonal bipyramids that share corners with five OLiY2Ti2 trigonal bipyramids, edges with two equivalent OLi3Ti2 square pyramids, and edges with two equivalent OLiY2Ti2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Y3+, and two equivalent Ti+3.25+ atoms to form distorted OLiY2Ti2 trigonal bipyramids that share corners with five OLiY2Ti2 trigonal bipyramids, edges with two equivalent OLi3Ti2 square pyramids, and edges with two equivalent OLiY2Ti2 trigonal bipyramids. The O–Li bond length is 2.08 Å.
DOI: 10.17188/1681252
title: Materials Data on MgN(ClO2)3 by Materials Project

description: MgN(O2Cl)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MgN(O2Cl)3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.46 Å. In the second Mg site, Mg is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.21 Å. There are two inequivalent N sites. In the first N site, N is bonded in a distorted L-shaped geometry to two Cl atoms. There is one shorter (1.49 Å) and one longer (2.30 Å) N–Cl bond length. In the second N site, N is bonded in a single-bond geometry to one Cl atom. The N–Cl bond length is 1.49 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.59 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.54 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.54 Å. In the fourth O site, O is bonded in a single-bond geometry to one Mg atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.50 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.50 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.57 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.51 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.61 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.54 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.55 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.50 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to one N and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms. In the third Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one N and two O atoms. In the fourth Cl site, Cl is bonded in a trigonal non-coplanar geometry to one N and two O atoms. In the fifth Cl site, Cl is bonded in a water-like geometry to two O atoms. In the sixth Cl site, Cl is bonded in a water-like geometry to two O atoms.
DOI: 10.17188/1681253
title: Materials Data on CuNi by Materials Project

description: NiCu is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ni is bonded to six equivalent Ni and six equivalent Cu atoms to form NiCu6Ni6 cuboctahedra that share corners with eighteen equivalent NiCu6Ni6 cuboctahedra, edges with six equivalent NiCu6Ni6 cuboctahedra, edges with twelve equivalent CuCu6Ni6 cuboctahedra, faces with eight equivalent NiCu6Ni6 cuboctahedra, and faces with twelve equivalent CuCu6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. All Ni–Cu bond lengths are 2.53 Å. Cu is bonded to six equivalent Ni and six equivalent Cu atoms to form CuCu6Ni6 cuboctahedra that share corners with eighteen equivalent CuCu6Ni6 cuboctahedra, edges with six equivalent CuCu6Ni6 cuboctahedra, edges with twelve equivalent NiCu6Ni6 cuboctahedra, faces with eight equivalent CuCu6Ni6 cuboctahedra, and faces with twelve equivalent NiCu6Ni6 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å.
DOI: 10.17188/1681254
title: Materials Data on La5Er5Ge6 by Materials Project

description: Er5La5Ge6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Er–Ge bond distances ranging from 3.12–3.23 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to five Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.96–3.50 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of La–Ge bond distances ranging from 3.05–3.51 Å. In the second La site, La is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of La–Ge bond distances ranging from 3.03–3.52 Å. In the third La site, La is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of La–Ge bond distances ranging from 3.03–3.49 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Er and four La atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Er and four La atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Er and three La atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Er and five La atoms.