cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653121
title: Materials Data on Mg3CdO4 by Materials Project

description: Mg3CdO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.22 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Cd2+ atoms to form OMg4Cd2 octahedra that share corners with six equivalent OMg4Cd2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.22 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4Cd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OMg4Cd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OMg4Cd2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1653123
title: Materials Data on K2U3(O5F4)2 by Materials Project

description: K2U3(O5F4)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to five O and four F atoms. There are a spread of K–O bond distances ranging from 2.81–3.05 Å. There are two shorter (2.71 Å) and two longer (3.06 Å) K–F bond lengths. In the second K site, K is bonded to three O and four F atoms to form distorted KO3F4 pentagonal bipyramids that share corners with six UO2F5 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.86–3.02 Å. There are two shorter (2.65 Å) and two longer (2.90 Å) K–F bond lengths. There are two inequivalent U sites. In the first U site, U is bonded to two O and five F atoms to form distorted UO2F5 pentagonal bipyramids that share corners with two equivalent KO3F4 pentagonal bipyramids and corners with four UO2F5 pentagonal bipyramids. There is one shorter (1.80 Å) and one longer (1.82 Å) U–O bond length. There are a spread of U–F bond distances ranging from 2.20–2.46 Å. In the second U site, U is bonded to three O and four F atoms to form distorted UO3F4 pentagonal bipyramids that share corners with two equivalent KO3F4 pentagonal bipyramids and corners with four equivalent UO2F5 pentagonal bipyramids. There are two shorter (1.81 Å) and one longer (2.45 Å) U–O bond lengths. All U–F bond lengths are 2.30 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in an L-shaped geometry to two K atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two K atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two K atoms. In the fifth O site, O is bonded in a single-bond geometry to one K and one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a single-bond geometry to one U atom. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two equivalent U atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to two K and one U atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one K and two U atoms. In the fourth F site, F is bonded in a distorted trigonal planar geometry to one K and two U atoms.
DOI: 10.17188/1653124
title: Materials Data on K3ErF6 by Materials Project

description: K3ErF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent ErF6 octahedra. All K–F bond lengths are 3.33 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent ErF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.54 Å. Er3+ is bonded to six equivalent F1- atoms to form ErF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–F bond lengths are 2.16 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Er3+ atom.
DOI: 10.17188/1653126
title: Materials Data on Li6V5SbO12 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: 10.17188/1653127
title: Materials Data on Na2GaAgF6 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: 10.17188/1653128
title: Materials Data on CeSiPt by Materials Project

description: CePtSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ce is bonded to six Pt and six equivalent Si atoms to form a mixture of face and edge-sharing CeSi6Pt6 cuboctahedra. There are two shorter (3.18 Å) and four longer (3.19 Å) Ce–Pt bond lengths. There are four shorter (3.17 Å) and two longer (3.23 Å) Ce–Si bond lengths. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Si atoms. There are two shorter (2.41 Å) and one longer (2.44 Å) Pt–Si bond lengths. In the second Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Si atoms. There are two shorter (2.41 Å) and one longer (2.44 Å) Pt–Si bond lengths. In the third Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Si atoms. There are two shorter (3.18 Å) and four longer (3.19 Å) Pt–Ce bond lengths. There are two shorter (2.41 Å) and one longer (2.44 Å) Pt–Si bond lengths. In the fourth Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Si atoms. There are two shorter (3.18 Å) and four longer (3.19 Å) Pt–Ce bond lengths. There are two shorter (2.41 Å) and one longer (2.44 Å) Pt–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Ce and three Pt atoms.
DOI: 10.17188/1653129
title: Materials Data on I3N by Materials Project

description: I3(N) crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four jodamin molecules and two I ribbons oriented in the (0, 1, 0) direction. In each I ribbon, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms. There are one shorter (2.91 Å) and one longer (2.97 Å) I–I bond lengths. In the second I1- site, I1- is bonded in a distorted water-like geometry to two equivalent I1- atoms.
DOI: 10.17188/1653130
title: Materials Data on Y2Fe17C by Materials Project

description: Y2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Y–Fe bond distances ranging from 3.00–3.33 Å. The Y–C bond length is 2.52 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form FeY3Fe9 cuboctahedra that share corners with twelve FeY3Fe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with six FeY3Fe9 cuboctahedra, faces with seven FeY3Fe9 cuboctahedra, and a faceface with one CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.76 Å. In the fourth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with eight FeY3Fe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with four equivalent FeY3Fe9 cuboctahedra, and faces with eight FeY3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–Fe bond lengths are 2.44 Å. In the fifth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with twelve FeY3Fe9 cuboctahedra, edges with four equivalent FeY3Fe9 cuboctahedra, faces with eight FeY3Fe9 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. All Fe–Fe bond lengths are 2.43 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. Both Fe–Fe bond lengths are 2.46 Å. The Fe–C bond length is 1.84 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y and ten Fe atoms. The Fe–Fe bond length is 2.50 Å. C is bonded to two equivalent Y and four Fe atoms to form CY2Fe4 octahedra that share corners with ten FeY2Fe10 cuboctahedra and faces with eight FeY3Fe9 cuboctahedra.
DOI: 10.17188/1653132
title: Materials Data on CrSnRh2 by Materials Project

description: CrRh2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CrRh2Sn ribbons oriented in the (1, 0, 0) direction. Cr is bonded in a linear geometry to two equivalent Rh atoms. Both Cr–Rh bond lengths are 2.11 Å. Rh is bonded in a linear geometry to one Cr and one Sn atom. The Rh–Sn bond length is 2.57 Å. Sn is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1653133
title: Materials Data on Ni(SO6)2 by Materials Project

description: NiO6(SO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two sulfur trioxide molecules and one NiO6 cluster. In the NiO6 cluster, Ni is bonded in a distorted octahedral geometry to six O atoms. There is four shorter (1.81 Å) and two longer (1.85 Å) Ni–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom.
DOI: 10.17188/1653134
title: Materials Data on MnBePt2 by Materials Project

description: BeMnPt2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeMnPt2 ribbons oriented in the (1, 0, 0) direction. Be2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Be–Pt bond lengths are 2.05 Å. Mn2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Mn–Pt bond lengths are 2.39 Å. Pt2- is bonded in a linear geometry to one Be2+ and one Mn2+ atom.
DOI: 10.17188/1653135
title: Materials Data on PuHf3 by Materials Project

description: PuHf3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pu is bonded to twelve equivalent Hf atoms to form PuHf12 cuboctahedra that share corners with six equivalent PuHf12 cuboctahedra, corners with twelve equivalent HfPu4Hf8 cuboctahedra, edges with eighteen equivalent HfPu4Hf8 cuboctahedra, faces with eight equivalent PuHf12 cuboctahedra, and faces with twelve equivalent HfPu4Hf8 cuboctahedra. All Pu–Hf bond lengths are 3.18 Å. Hf is bonded to four equivalent Pu and eight equivalent Hf atoms to form HfPu4Hf8 cuboctahedra that share corners with four equivalent PuHf12 cuboctahedra, corners with fourteen equivalent HfPu4Hf8 cuboctahedra, edges with six equivalent PuHf12 cuboctahedra, edges with twelve equivalent HfPu4Hf8 cuboctahedra, faces with four equivalent PuHf12 cuboctahedra, and faces with sixteen equivalent HfPu4Hf8 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.14–3.23 Å.
DOI: 10.17188/1653136
title: Materials Data on Na2FeBAsO7 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: 10.17188/1653137
title: Materials Data on TbEu4S5 by Materials Project

description: TbEu4S5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded to six S atoms to form TbS6 octahedra that share corners with two equivalent EuS6 octahedra, corners with four equivalent TbS6 octahedra, edges with four equivalent TbS6 octahedra, and edges with eight equivalent EuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.79 Å) and four longer (2.89 Å) Tb–S bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to six S atoms to form EuS6 octahedra that share corners with six EuS6 octahedra, edges with four equivalent TbS6 octahedra, and edges with eight EuS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Eu–S bond distances ranging from 2.87–2.90 Å. In the second Eu site, Eu is bonded to six S atoms to form EuS6 octahedra that share a cornercorner with one TbS6 octahedra, corners with five EuS6 octahedra, and edges with twelve EuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Eu–S bond distances ranging from 2.89–2.98 Å. There are five inequivalent S sites. In the first S site, S is bonded to one Tb and five Eu atoms to form a mixture of edge and corner-sharing STbEu5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second S site, S is bonded to four equivalent Tb and two equivalent Eu atoms to form STb4Eu2 octahedra that share corners with six STb4Eu2 octahedra and edges with twelve STbEu5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S site, S is bonded to six Eu atoms to form a mixture of edge and corner-sharing SEu6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth S site, S is bonded to one Tb and five Eu atoms to form a mixture of edge and corner-sharing STbEu5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.89 Å) and one longer (2.98 Å) S–Eu bond lengths. In the fifth S site, S is bonded to six Eu atoms to form SEu6 octahedra that share corners with six STb4Eu2 octahedra and edges with twelve STbEu5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of S–Eu bond distances ranging from 2.89–2.91 Å.
DOI: 10.17188/1653138
title: Materials Data on Li32Mn11Cr5O48 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: 10.17188/1653139
title: Materials Data on Li2CoO3 by Materials Project

description: Li2CoO3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are three shorter (2.00 Å) and three longer (2.29 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Li–O bond lengths are 2.15 Å. In the third Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Li–O bond lengths are 2.12 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There is three shorter (1.96 Å) and three longer (2.00 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–10°.
DOI: 10.17188/1653141
title: Materials Data on Sc4Co3Sb4 by Materials Project

description: Sc4Co3Sb4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to six Sb3- atoms to form distorted ScSb6 octahedra that share corners with six CoSb4 tetrahedra, edges with six ScSb6 octahedra, edges with three CoSb4 tetrahedra, and faces with two equivalent CoSb4 tetrahedra. There are a spread of Sc–Sb bond distances ranging from 2.98–3.12 Å. In the second Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Sc–Sb bond distances ranging from 2.97–3.23 Å. In the third Sc2+ site, Sc2+ is bonded to six Sb3- atoms to form ScSb6 octahedra that share corners with nine CoSb4 tetrahedra, edges with six ScSb6 octahedra, edges with three CoSb4 tetrahedra, and a faceface with one CoSb4 tetrahedra. There are a spread of Sc–Sb bond distances ranging from 2.96–3.09 Å. In the fourth Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Sc–Sb bond distances ranging from 2.93–3.20 Å. There are three inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded to four Sb3- atoms to form CoSb4 tetrahedra that share corners with six ScSb6 octahedra, corners with six CoSb4 tetrahedra, edges with three ScSb6 octahedra, and edges with two equivalent CoSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are a spread of Co–Sb bond distances ranging from 2.54–2.63 Å. In the second Co+1.33+ site, Co+1.33+ is bonded to four Sb3- atoms to form CoSb4 tetrahedra that share corners with three equivalent ScSb6 octahedra, corners with eight CoSb4 tetrahedra, and faces with three ScSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Co–Sb bond distances ranging from 2.51–2.58 Å. In the third Co+1.33+ site, Co+1.33+ is bonded to four Sb3- atoms to form CoSb4 tetrahedra that share corners with six ScSb6 octahedra, corners with four CoSb4 tetrahedra, edges with three ScSb6 octahedra, and edges with two equivalent CoSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–57°. There are a spread of Co–Sb bond distances ranging from 2.55–2.66 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Sc2+ and three Co+1.33+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Sc2+ and three Co+1.33+ atoms. In the third Sb3- site, Sb3- is bonded in a 10-coordinate geometry to six Sc2+ and four Co+1.33+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Sc2+ and two Co+1.33+ atoms.
DOI: 10.17188/1653142
title: Materials Data on Al2O3 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