cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732722
title: Materials Data on CeSmFe4 by Materials Project

description: SmCeFe4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Ce and twelve equivalent Fe atoms. All Sm–Ce bond lengths are 3.11 Å. All Sm–Fe bond lengths are 2.98 Å. Ce is bonded in a 12-coordinate geometry to four equivalent Sm and twelve equivalent Fe atoms. All Ce–Fe bond lengths are 2.98 Å. Fe is bonded to three equivalent Sm, three equivalent Ce, and six equivalent Fe atoms to form a mixture of edge, face, and corner-sharing FeCe3Sm3Fe6 cuboctahedra. There are three shorter (2.53 Å) and three longer (2.55 Å) Fe–Fe bond lengths.
DOI: 10.17188/1732723
title: Materials Data on NaMnP2O7 by Materials Project

description: NaMnP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.79 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.39 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom.
DOI: 10.17188/1732724
title: Materials Data on SmSO4 by Materials Project

description: SmSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.81 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sm2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sm2+ and one S6+ atom.
DOI: 10.17188/1732725
title: Materials Data on U6Rh2S15 by Materials Project

description: Rh2U6S15 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.73–2.85 Å. Rh3+ is bonded in an octahedral geometry to six equivalent S2- atoms. All Rh–S bond lengths are 2.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent U4+ and one Rh3+ atom. In the second S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent U4+ atoms.
DOI: 10.17188/1732726
title: Materials Data on Dy6Al43Mo4 by Materials Project

description: Dy6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to one Dy, one Mo, and fifteen Al atoms. The Dy–Dy bond length is 3.42 Å. The Dy–Mo bond length is 3.50 Å. There are a spread of Dy–Al bond distances ranging from 3.07–3.45 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Dy and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.60–2.73 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Dy, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.06 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Dy, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.04 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Dy and nine Al atoms to form a mixture of face and corner-sharing AlDy3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Dy, one Mo, and six Al atoms.
DOI: 10.17188/1732727
title: Materials Data on Zn3Se by Materials Project

description: Zn3Se is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zn is bonded in a distorted square co-planar geometry to four equivalent Se atoms. All Zn–Se bond lengths are 2.93 Å. Se is bonded to twelve equivalent Zn atoms to form a mixture of face and corner-sharing SeZn12 cuboctahedra.
DOI: 10.17188/1732728
title: Materials Data on MgNi2 by Materials Project

description: MgNi2 is Cubic Laves structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Mg–Ni bond distances ranging from 2.81–2.83 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Mg and six equivalent Ni atoms to form a mixture of corner, edge, and face-sharing NiMg6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.41 Å. In the second Ni site, Ni is bonded to six equivalent Mg and six Ni atoms to form a mixture of corner, edge, and face-sharing NiMg6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.41 Å.
DOI: 10.17188/1732730
title: Materials Data on Li2MnCoO4 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: 10.17188/1732731
title: Materials Data on Na2GaAgI6 by Materials Project

description: (Na)2AgGaI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one AgGaI6 framework. In the AgGaI6 framework, Ag1+ is bonded to six equivalent I1- atoms to form AgI6 octahedra that share corners with six equivalent GaI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–I bond lengths are 2.96 Å. Ga3+ is bonded to six equivalent I1- atoms to form GaI6 octahedra that share corners with six equivalent AgI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–I bond lengths are 2.84 Å. I1- is bonded in a linear geometry to one Ag1+ and one Ga3+ atom.
DOI: 10.5281/zenodo.4493010
title: Training Data for Decision Tree Practical in reading-ml-chemistry repo

description: This is a dataset that can be used to train a decision tree to predict the band gap of a material. The data is associated with a notebook for running the practical and it can be found at https://github.com/keeeto/reading-ml-chemistry. The data originally comes from the Materials Project.
DOI: 10.17188/1732732
title: Materials Data on FeOF 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: 10.17188/1732733
title: Materials Data on Ce2(Ga3Ru)3 by Materials Project

description: Ce2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.08–3.14 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.60–2.64 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are two shorter (2.61 Å) and six longer (2.63 Å) Ru–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Ru, and six Ga atoms. All Ga–Ga bond lengths are 2.78 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Ce, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.79–2.97 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, three Ru, and five Ga atoms. There are one shorter (2.73 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.77 Å.
DOI: 10.17188/1732734
title: Materials Data on ZnCr4CoS8 by Materials Project

description: Cr4CoZnS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CoS4 tetrahedra, corners with three equivalent ZnS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Cr–S bond lengths. Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–S bond lengths are 2.27 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Zn–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SZnCr3 trigonal pyramids.
DOI: 10.6073/pasta/f9d109a0456843200f2305aae77fd440
title: Jornada Basin LTER Cross-scale Interactions Study (CSIS) Block 14 meteorological station: 30-minute summary data: 2017 - ongoing

description: This data package contains 30-minute air temperature, relative humidity, and wind summary data from Jornada Basin LTER Cross Scale Interactions Study (CSIS) Block-1 met station. Average air temperature, relative humidity, wind speed, wind direction, and precipitation are measured and calculated at an automated meteorological station connected to a 900 MHz spread spectrum wireless network. Wind speed is measured at 37cm, 75 cm, 150 cm, and 300 cm, wind direction at approximately 3m, and air temperature and relative humidity at approximate 2.5m. Measurements are aggregated at intervals of 5, 30, 60 minutes and daily, with precipitation additionally provided with 1 second aggregation during precipitation events. The met station variables measured include air temperature, precipitation, relative humidity, wind direction, wind speed. Precipitation is not measured at Block 1 and Block 12 because of proximity to Block 2 and Block 13, respectively. This is an ONGOING dataset.
DOI: 10.17188/1732735
title: Materials Data on LiMnP2O7 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: 10.17188/1732736
title: Materials Data on GaAg(SO4)2 by Materials Project

description: AgGa(SO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.56 Å) and four longer (2.68 Å) Ag–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent SO4 tetrahedra. There is two shorter (1.96 Å) and four longer (2.00 Å) Ga–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Ga3+, and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one S6+ atom.
DOI: 10.17188/1732737
title: Materials Data on Sm2Al2Fe15C by Materials Project

description: Sm2Fe15Al2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to eleven Fe, one Al, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.02–3.34 Å. The Sm–Al bond length is 3.09 Å. The Sm–C bond length is 2.56 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe, one Al, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.60 Å. The Fe–Al bond length is 2.62 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded to three equivalent Sm, eight Fe, and one Al atom to form distorted FeSm3AlFe8 cuboctahedra that share corners with eight FeSm3AlFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3AlFe8 cuboctahedra, faces with five FeSm3AlFe8 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–72°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.70 Å. The Fe–Al bond length is 2.62 Å. In the third Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Al atoms to form distorted FeSm2Al2Fe8 cuboctahedra that share corners with four equivalent FeSm3AlFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four equivalent FeSm3AlFe8 cuboctahedra, and faces with four equivalent FeSm3AlFe8 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. All Fe–Fe bond lengths are 2.44 Å. Both Fe–Al bond lengths are 2.61 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to eight Fe and two equivalent Al atoms. All Fe–Fe bond lengths are 2.45 Å. Both Fe–Al bond lengths are 2.60 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to six Fe, two equivalent Al, and one C atom. Both Fe–Fe bond lengths are 2.44 Å. Both Fe–Al bond lengths are 2.77 Å. The Fe–C bond length is 1.85 Å. In the sixth Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Sm, eight Fe, and two equivalent Al atoms. The Fe–Fe bond length is 2.45 Å. There are one shorter (2.76 Å) and one longer (2.77 Å) Fe–Al bond lengths. Al is bonded in a 6-coordinate geometry to one Sm, twelve Fe, and one Al atom. The Al–Al bond length is 2.60 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3AlFe8 cuboctahedra and faces with four equivalent FeSm3AlFe8 cuboctahedra.
DOI: 10.17188/1732738
title: Materials Data on Li2P3NO9 by Materials Project

description: (Li2(PO3)3)2N2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight ammonia molecules and one Li2(PO3)3 framework. In the Li2(PO3)3 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with three LiO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with three LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom.
DOI: 10.6084/m9.figshare.13686163
title: Mykrobe panel sonnei version 20210201

description: This is sonnei panel data version 20210201, to be used by the command line tool mykrobe
DOI: 10.17188/1732739
title: Materials Data on Mn4SiMoC by Materials Project

description: CMn4MoSi crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mo is bonded in a 1-coordinate geometry to one Mn, three equivalent Si, and one C atom. The Mo–Mn bond length is 2.66 Å. There are a spread of Mo–Si bond distances ranging from 2.65–2.73 Å. The Mo–C bond length is 2.13 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 2-coordinate geometry to two equivalent Si and two C atoms. There are one shorter (2.33 Å) and one longer (2.47 Å) Mn–Si bond lengths. There are one shorter (2.02 Å) and one longer (2.04 Å) Mn–C bond lengths. In the second Mn site, Mn is bonded in a distorted water-like geometry to two equivalent Si and two C atoms. There are one shorter (2.39 Å) and one longer (2.42 Å) Mn–Si bond lengths. There are one shorter (1.99 Å) and one longer (2.04 Å) Mn–C bond lengths. In the third Mn site, Mn is bonded in a 6-coordinate geometry to two equivalent Mo, two equivalent Si, and two C atoms. Both Mn–Si bond lengths are 2.54 Å. There are one shorter (2.56 Å) and one longer (2.71 Å) Mn–C bond lengths. In the fourth Mn site, Mn is bonded in a 2-coordinate geometry to two equivalent Si and two C atoms. Both Mn–Si bond lengths are 2.59 Å. There are one shorter (2.25 Å) and one longer (2.33 Å) Mn–C bond lengths. In the fifth Mn site, Mn is bonded in a distorted single-bond geometry to three equivalent Si and one C atom. There are a spread of Mn–Si bond distances ranging from 2.63–2.71 Å. The Mn–C bond length is 2.05 Å. Si is bonded to three equivalent Mo and nine Mn atoms to form a mixture of distorted face, edge, and corner-sharing SiMn9Mo3 cuboctahedra. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to two equivalent Mo and six Mn atoms. In the second C site, C is bonded in a 7-coordinate geometry to eight Mn atoms.
DOI: 10.6084/m9.figshare.13686163.v1
title: Mykrobe panel sonnei version 20210201

description: This is sonnei panel data version 20210201, to be used by the command line tool mykrobe
DOI: 10.17188/1732740
title: Materials Data on Li8Mn7Fe(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: 10.17188/1732741
title: Materials Data on La2Re3Si5 by Materials Project

description: La2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of La–Si bond distances ranging from 2.93–3.26 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted corner, edge, and face-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.49–2.54 Å. In the second Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.50 Å) and two longer (2.72 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Re+4.67+, and one Si4- atom. The Si–Si bond length is 2.68 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent La3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.59 Å. In the third Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent La3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.92 Å.
DOI: 10.17188/1732742
title: Materials Data on Hf2CoRh by Materials Project

description: Hf2RhCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2RhCo ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Rh and one Co atom. The Hf–Rh bond length is 2.35 Å. The Hf–Co bond length is 2.21 Å. Rh is bonded in a linear geometry to two equivalent Hf atoms. Co is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1732743
title: Materials Data on CrCdO4 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