cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681908
title: Materials Data on Al3SiMo12 by Materials Project

description: Mo12Al3Si crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to two Mo, two equivalent Al, and two equivalent Si atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Mo–Mo bond lengths. Both Mo–Al bond lengths are 2.78 Å. Both Mo–Si bond lengths are 2.77 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to two Mo and four Al atoms. The Mo–Mo bond length is 2.48 Å. All Mo–Al bond lengths are 2.78 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent Mo and four Al atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) Mo–Mo bond lengths. All Mo–Al bond lengths are 2.78 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent Mo, two equivalent Al, and two equivalent Si atoms. There are one shorter (2.46 Å) and one longer (2.50 Å) Mo–Mo bond lengths. Both Mo–Al bond lengths are 2.78 Å. Both Mo–Si bond lengths are 2.77 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent Mo, three Al, and one Si atom. There are one shorter (2.48 Å) and one longer (2.49 Å) Mo–Mo bond lengths. All Mo–Al bond lengths are 2.78 Å. The Mo–Si bond length is 2.76 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Mo atoms to form AlMo12 cuboctahedra that share edges with six equivalent AlMo12 cuboctahedra, faces with four equivalent AlMo12 cuboctahedra, and faces with four equivalent SiMo12 cuboctahedra. In the second Al site, Al is bonded to twelve Mo atoms to form AlMo12 cuboctahedra that share edges with two equivalent SiMo12 cuboctahedra, edges with four equivalent AlMo12 cuboctahedra, and faces with eight equivalent AlMo12 cuboctahedra. Si is bonded to twelve Mo atoms to form SiMo12 cuboctahedra that share edges with two equivalent AlMo12 cuboctahedra, edges with four equivalent SiMo12 cuboctahedra, and faces with eight equivalent AlMo12 cuboctahedra.
DOI: 10.17188/1681909
title: Materials Data on Na5Tb4Si4O16F by Materials Project

description: Na5Tb4Si4O16F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.85 Å. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.62 Å) and four longer (2.82 Å) Na–O bond lengths. Both Na–F bond lengths are 2.73 Å. Tb3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Tb–O bond distances ranging from 2.29–2.57 Å. The Tb–F bond length is 2.55 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Tb3+, one Si4+, and one F1- atom. The O–F bond length is 2.78 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Tb3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+, one Tb3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Tb3+, one Si4+, and one F1- atom. The O–F bond length is 2.70 Å. F1- is bonded in a 6-coordinate geometry to two equivalent Na1+, four equivalent Tb3+, and eight O2- atoms.
DOI: 10.17188/1681910
title: Materials Data on HfFeN2 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: 10.17188/1681911
title: Materials Data on Al4(BiS4)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: 10.17188/1681912
title: Materials Data on NdNiP by Materials Project

description: NdNiP crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded to six equivalent P3- atoms to form edge-sharing NdP6 octahedra. All Nd–P bond lengths are 3.07 Å. In the second Nd2+ site, Nd2+ is bonded in a 6-coordinate geometry to six equivalent P3- atoms. All Nd–P bond lengths are 3.06 Å. Ni1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.30 Å. P3- is bonded in a 3-coordinate geometry to six Nd2+ and three equivalent Ni1+ atoms.
DOI: 10.17188/1681913
title: Materials Data on ZnNi13Ge8 by Materials Project

description: Ni13ZnGe8 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ni and six Ge atoms to form a mixture of distorted corner, edge, and face-sharing NiNi6Ge6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.53–2.69 Å. There are four shorter (2.46 Å) and two longer (2.61 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 11-coordinate geometry to five Ni, one Zn, and five Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.57–2.65 Å. The Ni–Zn bond length is 2.52 Å. There are a spread of Ni–Ge bond distances ranging from 2.34–2.57 Å. In the third Ni site, Ni is bonded to six Ni and six Ge atoms to form a mixture of distorted corner, edge, and face-sharing NiNi6Ge6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.69 Å. There are four shorter (2.46 Å) and two longer (2.60 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded to six Ni and six Ge atoms to form a mixture of distorted corner, edge, and face-sharing NiNi6Ge6 cuboctahedra. Both Ni–Ni bond lengths are 2.58 Å. There are a spread of Ni–Ge bond distances ranging from 2.50–2.61 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to six Ni, one Zn, and six Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.66 Å. The Ni–Zn bond length is 2.52 Å. There are a spread of Ni–Ge bond distances ranging from 2.46–2.90 Å. In the sixth Ni site, Ni is bonded to six Ni and six Ge atoms to form a mixture of distorted corner, edge, and face-sharing NiNi6Ge6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.59–2.62 Å. There are a spread of Ni–Ge bond distances ranging from 2.50–2.61 Å. In the seventh Ni site, Ni is bonded in a 11-coordinate geometry to five Ni, one Zn, and five Ge atoms. The Ni–Zn bond length is 2.51 Å. There are a spread of Ni–Ge bond distances ranging from 2.35–2.59 Å. In the eighth Ni site, Ni is bonded in a 11-coordinate geometry to five Ni, one Zn, and five Ge atoms. The Ni–Zn bond length is 2.52 Å. There are a spread of Ni–Ge bond distances ranging from 2.34–2.63 Å. Zn is bonded in a 8-coordinate geometry to eight Ni and four Ge atoms. There are two shorter (2.90 Å) and two longer (2.91 Å) Zn–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to eight Ni atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to nine Ni and one Zn atom. In the third Ge site, Ge is bonded in a 10-coordinate geometry to ten Ni atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to nine Ni and one Zn atom.
DOI: 10.6084/m9.figshare.13673545
title: Soil element data from Sulawesi

description: Soil stoichiometry (12 elements) data from 10 x 0.25 ha forest plots. Four ultramafic plots and 6 non-ultramafic.<br>Each row represents a single homogenised sample made up of 25 separate subsamples per plot. Each subsample was from the centre of 10 x 10 m subplots.
DOI: 10.17188/1681914
title: Materials Data on LiUI6 by Materials Project

description: LiUI6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded to six I1- atoms to form LiI6 octahedra that share corners with two equivalent UI6 octahedra and edges with two equivalent UI6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Li–I bond distances ranging from 2.90–3.34 Å. U5+ is bonded to six I1- atoms to form UI6 octahedra that share corners with two equivalent LiI6 octahedra and edges with two equivalent LiI6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of U–I bond distances ranging from 2.91–2.95 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to one Li1+ and one U5+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to one Li1+ and one U5+ atom. In the third I1- site, I1- is bonded in a linear geometry to one Li1+ and one U5+ atom.
DOI: 10.17188/1681915
title: Materials Data on Mn2Sb3I3O5 by Materials Project

description: Mn2Sb3O5I3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Mn2Sb3O5I3 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to six O2- and one I1- atom. There are a spread of Mn–O bond distances ranging from 2.15–2.70 Å. The Mn–I bond length is 3.14 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to three O2- and three I1- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.23 Å. There are a spread of Mn–I bond distances ranging from 2.98–3.01 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 2.03–2.12 Å. The Sb–I bond length is 3.21 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are one shorter (2.00 Å) and two longer (2.05 Å) Sb–O bond lengths. The Sb–I bond length is 3.40 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two Sb3+ atoms. In the second O2- site, O2- is bonded to three Mn2+ and one Sb3+ atom to form distorted OMn3Sb tetrahedra that share a cornercorner with one OMn2Sb2 tetrahedra and edges with two OMn3Sb tetrahedra. In the third O2- site, O2- is bonded to two Mn2+ and two Sb3+ atoms to form a mixture of edge and corner-sharing OMn2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Sb3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to two Mn2+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Mn2+ and two Sb3+ atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one Mn2+ atom.
DOI: 10.17188/1681916
title: Materials Data on Ti2CuS4 by Materials Project

description: CuTi2S4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with eight equivalent TiS6 octahedra, edges with two equivalent TiS6 octahedra, and edges with four equivalent CuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are four shorter (2.41 Å) and two longer (2.54 Å) Ti–S bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent CuS6 octahedra, corners with eight equivalent TiS6 octahedra, edges with two equivalent TiS6 octahedra, and faces with two equivalent CuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are four shorter (2.43 Å) and two longer (2.50 Å) Ti–S bond lengths. Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with four equivalent TiS6 octahedra, edges with two equivalent CuS6 octahedra, edges with four equivalent TiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.46 Å) and two longer (2.51 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ti+3.50+ and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing STi3Cu2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Cu1+ atom.
DOI: 10.17188/1681918
title: Materials Data on Cr(RhSe2)2 by Materials Project

description: Cr(RhSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with twelve equivalent RhSe6 octahedra, edges with two equivalent CrSe6 octahedra, and faces with two equivalent RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are four shorter (2.58 Å) and two longer (2.62 Å) Cr–Se bond lengths. Rh3+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with six equivalent CrSe6 octahedra, edges with six equivalent RhSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Rh–Se bond distances ranging from 2.47–2.62 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cr2+ and three equivalent Rh3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cr2+ and three equivalent Rh3+ atoms.
DOI: 10.17188/1681920
title: Materials Data on Mn6O11F 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: 10.17188/1681921
title: Materials Data on InSnCl3 by Materials Project

description: InSnCl3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of In–Cl bond distances ranging from 3.26–3.40 Å. In the second In1+ site, In1+ is bonded in a 2-coordinate geometry to four Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.89–3.25 Å. In the third In1+ site, In1+ is bonded in a 2-coordinate geometry to three Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.96–3.26 Å. There are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.75–3.14 Å. In the second Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.81–3.15 Å. In the third Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.62–3.08 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 3.05–3.10 Å. In the fifth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.65–3.01 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two In1+ and two Sn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one In1+ and three Sn2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two In1+ and two Sn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a T-shaped geometry to two equivalent In1+ and one Sn2+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent In1+ and one Sn2+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one In1+ and one Sn2+ atom. In the ninth Cl1- site, Cl1- is bonded to two equivalent In1+ and two Sn2+ atoms to form distorted edge-sharing ClIn2Sn2 tetrahedra.
DOI: 10.17188/1681922
title: Materials Data on CoPtO2 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: 10.17188/1681923
title: Materials Data on ZrGe3N2O9 by Materials Project

description: Zr(GeO3)3N2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of four ammonia molecules and one Zr(GeO3)3 framework. In the Zr(GeO3)3 framework, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six GeO4 tetrahedra. All Zr–O bond lengths are 2.10 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ge–O bond distances ranging from 1.75–1.78 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ge–O bond distances ranging from 1.75–1.78 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ge–O bond distances ranging from 1.75–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.
DOI: 10.17188/1681924
title: Materials Data on PbSe by Materials Project

description: PbSe crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two PbSe sheets oriented in the (0, 1, 0) direction. Pb2+ is bonded to five equivalent Se2- atoms to form a mixture of corner and edge-sharing PbSe5 square pyramids. There are one shorter (2.86 Å) and four longer (3.12 Å) Pb–Se bond lengths. Se2- is bonded to five equivalent Pb2+ atoms to form a mixture of corner and edge-sharing SePb5 square pyramids.
DOI: 10.17188/1681925
title: Materials Data on Cr2CuS4 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: 10.17188/1681926
title: Materials Data on Eu2Si4IrPd3 by Materials Project

description: Eu2IrPd3Si4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Eu3+ is bonded to eight Si4- atoms to form EuSi8 hexagonal bipyramids that share corners with four equivalent IrSi4 tetrahedra, corners with twelve PdSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, edges with two equivalent IrSi4 tetrahedra, edges with six PdSi4 tetrahedra, and faces with four equivalent EuSi8 hexagonal bipyramids. There are four shorter (3.22 Å) and four longer (3.23 Å) Eu–Si bond lengths. Ir4+ is bonded to four equivalent Si4- atoms to form IrSi4 tetrahedra that share corners with eight equivalent EuSi8 hexagonal bipyramids, corners with four equivalent IrSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Ir–Si bond lengths are 2.47 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent EuSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.48 Å. In the second Pd2+ site, Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent EuSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent IrSi4 tetrahedra. All Pd–Si bond lengths are 2.47 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu3+, two equivalent Ir4+, two equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.48 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu3+, four equivalent Pd2+, and one Si4- atom.
DOI: 10.17188/1681927
title: Materials Data on FeCoTe2 by Materials Project

description: FeCoTe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent Te2- atoms to form FeTe6 octahedra that share corners with twelve equivalent CoTe6 octahedra, edges with six equivalent FeTe6 octahedra, and faces with two equivalent CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Fe–Te bond lengths are 2.60 Å. Co2+ is bonded to six equivalent Te2- atoms to form CoTe6 octahedra that share corners with twelve equivalent FeTe6 octahedra, edges with six equivalent CoTe6 octahedra, and faces with two equivalent FeTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Co–Te bond lengths are 2.61 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Fe2+ and three equivalent Co2+ atoms.
DOI: 10.17188/1681928
title: Materials Data on CsRb2GaBr6 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: 10.17188/1681929
title: Materials Data on Mn2NiN2 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