cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1695821
title: Materials Data on Li3TiCr3O8 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: 10.17188/1695822
title: Materials Data on Y4Mo4O11 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: 10.17188/1695823
title: Materials Data on Ti3(BiO3)4 by Materials Project

description: Bi4Ti3O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.34 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.99 Å) Ti–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.86 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–3.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ti4+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms.
DOI: 10.17188/1695825
title: Materials Data on Ta2MnO6 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: 10.17188/1695826
title: Materials Data on Y5Mg5Al12(Fe2Si3)2 by Materials Project

description: Mg5Y5Al12(Fe2Si3)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Fe, six Al, and four equivalent Si atoms. Both Mg–Fe bond lengths are 2.71 Å. There are two shorter (2.96 Å) and four longer (3.05 Å) Mg–Al bond lengths. All Mg–Si bond lengths are 3.13 Å. In the second Mg site, Mg is bonded in a square co-planar geometry to four equivalent Al atoms. All Mg–Al bond lengths are 2.84 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are four shorter (2.99 Å) and four longer (3.01 Å) Y–Al bond lengths. The Y–Si bond length is 3.00 Å. In the second Y site, Y is bonded in a distorted body-centered cubic geometry to eight equivalent Si atoms. All Y–Si bond lengths are 3.01 Å. Fe is bonded in a 9-coordinate geometry to two equivalent Mg, four equivalent Al, and three Si atoms. All Fe–Al bond lengths are 2.53 Å. There are one shorter (2.31 Å) and two longer (2.44 Å) Fe–Si bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Mg, two equivalent Y, two equivalent Fe, three Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.03 Å. There are one shorter (2.56 Å) and two longer (2.84 Å) Al–Si bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to three Mg, four equivalent Y, and two equivalent Al atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to four equivalent Mg, two equivalent Y, two equivalent Fe, and two equivalent Al atoms. In the second Si site, Si is bonded to two equivalent Y, two equivalent Fe, and eight equivalent Al atoms to form face-sharing SiY2Al8Fe2 cuboctahedra.
DOI: 10.17188/1695827
title: Materials Data on Ni2C5(Cl2O)2 by Materials Project

description: Ni2C2O2Cl(CCl)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve chloromethane molecules and four Ni2C2O2Cl clusters. In two of the Ni2C2O2Cl clusters, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted L-shaped geometry to one C+0.80+ and one Cl1- atom. The Ni–C bond length is 1.79 Å. The Ni–Cl bond length is 2.25 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted L-shaped geometry to one C+0.80+ and one Cl1- atom. The Ni–C bond length is 1.80 Å. The Ni–Cl bond length is 2.25 Å. There are two inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a distorted single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+0.80+ site, C+0.80+ is bonded in a distorted single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. Cl1- is bonded in a bent 120 degrees geometry to two Ni2+ atoms. In two of the Ni2C2O2Cl clusters, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted water-like geometry to one C+0.80+ and one Cl1- atom. The Ni–C bond length is 1.80 Å. The Ni–Cl bond length is 2.25 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted L-shaped geometry to one C+0.80+ and one Cl1- atom. The Ni–C bond length is 1.80 Å. The Ni–Cl bond length is 2.25 Å. There are two inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a distorted single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+0.80+ site, C+0.80+ is bonded in a distorted single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. Cl1- is bonded in a bent 120 degrees geometry to two Ni2+ atoms.
DOI: 10.17188/1695828
title: Materials Data on Sr2LiSn by Materials Project

description: LiSr2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiSr2Sn ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Sr atoms. Both Li–Sr bond lengths are 3.59 Å. Sr is bonded in a distorted linear geometry to one Li and one Sn atom. The Sr–Sn bond length is 3.27 Å. Sn is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1695829
title: Materials Data on La2Sb3Au by Materials Project

description: (LaSb)2AuSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one gold molecule, and two LaSb clusters. In each LaSb cluster, La3+ is bonded in a single-bond geometry to one Sb3- atom. The La–Sb bond length is 2.71 Å. Sb3- is bonded in a single-bond geometry to one La3+ atom.
DOI: 10.17188/1695830
title: Materials Data on Ni2PO5 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: 10.17188/1695831
title: Materials Data on Lu2PdAu by Materials Project

description: Lu2PdAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Au atoms. All Lu–Pd bond lengths are 3.01 Å. All Lu–Au bond lengths are 3.01 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1695832
title: Materials Data on AsHPbO4 by Materials Project

description: PbHAsO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.92 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.45 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Pb2+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+, one As5+, and one H1+ atom.
DOI: 10.17188/1695833
title: Materials Data on Nd3Al by Materials Project

description: Nd3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight equivalent Nd and four equivalent Al atoms. There are a spread of Nd–Nd bond distances ranging from 3.30–3.79 Å. There are two shorter (3.32 Å) and two longer (3.55 Å) Nd–Al bond lengths. Al is bonded to twelve equivalent Nd atoms to form a mixture of face and corner-sharing AlNd12 cuboctahedra.
DOI: 10.17188/1695834
title: Materials Data on Li2MnOF2 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: 10.17188/1695835
title: Materials Data on NaH15O8 by Materials Project

description: Na(H2O)4H3O2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight water molecules; four water water molecules; and two Na(H2O)4 ribbons oriented in the (1, 0, 0) direction. In each Na(H2O)4 ribbon, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.
DOI: 10.17188/1695836
title: Materials Data on Li4CoO4 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: 10.17188/1695837
title: Materials Data on Li2CdSnS4 by Materials Project

description: Li2CdSnS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent CdS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Li–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.59 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent CdS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.43 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+, one Cd2+, and one Sn4+ atom to form corner-sharing SLi2CdSn tetrahedra. In the second S2- site, S2- is bonded to two equivalent Li1+, one Cd2+, and one Sn4+ atom to form corner-sharing SLi2CdSn tetrahedra. In the third S2- site, S2- is bonded to two equivalent Li1+, one Cd2+, and one Sn4+ atom to form corner-sharing SLi2CdSn tetrahedra.
DOI: 10.17188/1695838
title: Materials Data on LiFe2(PO4)2 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: 10.17188/1695840
title: Materials Data on Li2Fe2P2O8F by Materials Project

description: Li2Fe2P2O8F crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share corners with two equivalent FeO4F square pyramids, corners with four equivalent PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, an edgeedge with one FeO4F square pyramid, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.04–2.15 Å. The Li–F bond length is 2.29 Å. Fe+2.50+ is bonded to four O2- and one F1- atom to form distorted FeO4F square pyramids that share corners with four equivalent PO4 tetrahedra, corners with two equivalent LiO4F trigonal bipyramids, an edgeedge with one LiO4F trigonal bipyramid, and a faceface with one FeO4F square pyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. The Fe–F bond length is 2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO4F square pyramids and corners with four equivalent LiO4F trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Fe+2.50+ atoms.
DOI: 10.17188/1695841
title: Materials Data on YbCu4Pd by Materials Project

description: YbCu4Pd crystallizes in the cubic F-43m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to four equivalent Pd and twelve equivalent Cu atoms. All Yb–Pd bond lengths are 3.03 Å. All Yb–Cu bond lengths are 2.90 Å. Pd is bonded in a 4-coordinate geometry to four equivalent Yb and twelve equivalent Cu atoms. All Pd–Cu bond lengths are 2.90 Å. Cu is bonded to three equivalent Yb, three equivalent Pd, and six equivalent Cu atoms to form a mixture of corner, edge, and face-sharing CuYb3Cu6Pd3 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.48 Å) Cu–Cu bond lengths.
DOI: 10.17188/1695842
title: Materials Data on Li3MnCr3O8 by Materials Project

description: Li3Cr3MnO8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are four shorter (2.17 Å) and two longer (2.18 Å) Li–O bond lengths. Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are two shorter (2.02 Å) and four longer (2.03 Å) Cr–O bond lengths. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six equivalent CrO6 octahedra. All Mn–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Cr+3.67+ atoms to form OLi3Cr3 octahedra that share corners with six equivalent OLi3Cr3 octahedra and edges with twelve equivalent OLi2MnCr2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr+3.67+, and one Mn2+ atom to form OLi2MnCr2 square pyramids that share corners with nine equivalent OLi2MnCr2 square pyramids, edges with four equivalent OLi3Cr3 octahedra, and edges with four equivalent OLi2MnCr2 square pyramids.
DOI: 10.17188/1695843
title: Materials Data on MnV4CuO12 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: 10.17188/1695844
title: Materials Data on Li3RhF6 by Materials Project

description: Li3RhF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.72 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.89 Å) and two longer (1.94 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.78 Å. Rh3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.01 Å) and two longer (2.03 Å) Rh–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Rh3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Rh3+ atom. In the third F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Rh3+ atom.
DOI: 10.17188/1695845
title: Materials Data on Zn(SbN2)2 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: 10.17188/1695846
title: Materials Data on U2MnFeSe6 by Materials Project

description: U2MnFeSe6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U+3.50+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–3.22 Å. Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with two equivalent FeSe6 octahedra and edges with two equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.56 Å) and four longer (2.65 Å) Mn–Se bond lengths. Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with two equivalent MnSe6 octahedra and edges with two equivalent FeSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.52 Å) and four longer (2.58 Å) Fe–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent U+3.50+ and two equivalent Mn2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent U+3.50+ and two equivalent Fe3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent U+3.50+, one Mn2+, and one Fe3+ atom to form distorted corner-sharing SeU2MnFe tetrahedra.
DOI: 10.17188/1695847
title: Materials Data on Sm4Ge7 by Materials Project

description: Sm4Ge7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.04–3.32 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.06–3.33 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.04–3.26 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sm and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.49–2.72 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sm and three Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four Sm and two Ge atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to six Sm and two equivalent Ge atoms.
DOI: 10.17188/1695848
title: Materials Data on La11Mn12O36 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