cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1304187
title: Materials Data on AlCoO3 by Materials Project

description: CoAlO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.76–2.43 Å. In the second Co3+ site, Co3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.73–2.47 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.12–2.49 Å. In the second Al3+ site, Al3+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.15–2.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Co3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Co3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Co3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Co3+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Co3+ and one Al3+ atom.
DOI: 10.17188/1304188
title: Materials Data on MnV3O8 (SG: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: 10.17188/1304189
title: Materials Data on LiV2O4 (SG:74) 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: 10.17188/1304190
title: Materials Data on Hf2N2O by Materials Project

description: Hf2ON2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Hf–N bond distances ranging from 2.10–2.27 Å. There are one shorter (2.08 Å) and one longer (2.32 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Hf–N bond distances ranging from 2.05–2.25 Å. There are one shorter (2.16 Å) and one longer (2.39 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Hf–N bond distances ranging from 2.08–2.23 Å. There are one shorter (2.13 Å) and one longer (2.37 Å) Hf–O bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two equivalent OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted see-saw-like geometry to four Hf4+ atoms. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two equivalent NHf4 trigonal pyramids, corners with two equivalent OHf4 trigonal pyramids, and edges with two NHf4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with eight NHf4 trigonal pyramids and edges with two equivalent NHf4 trigonal pyramids.
DOI: 10.17188/1304194
title: Materials Data on LiFeF4 (SG:65) 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: 10.17188/1304195
title: Materials Data on Li2Fe3SbO8 (SG:166) 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: 10.17188/1304196
title: Materials Data on Li2MnV4FeO12 (SG:5) 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: 10.17188/1304197
title: Materials Data on Zr2N2O by Materials Project

description: Zr2ON2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Zr–N bond distances ranging from 2.13–2.28 Å. There are one shorter (2.17 Å) and one longer (2.18 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Zr–N bond distances ranging from 2.11–2.30 Å. There are one shorter (2.36 Å) and one longer (2.37 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Zr–N bond distances ranging from 2.13–2.32 Å. There are one shorter (2.12 Å) and one longer (2.33 Å) Zr–O bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, edges with two equivalent NZr4 trigonal pyramids, and edges with two equivalent OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, edges with two equivalent NZr4 trigonal pyramids, and edges with two equivalent OZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, edges with two equivalent NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with six NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with two equivalent OZr4 trigonal pyramids, corners with ten NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with four equivalent OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, and edges with four NZr4 trigonal pyramids.
DOI: 10.17188/1304200
title: Materials Data on Zr2N2O by Materials Project

description: Zr2ON2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ZrN6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Zr–N bond distances ranging from 2.12–2.57 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to four N3- and three equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.20–2.65 Å. There are two shorter (2.04 Å) and one longer (2.23 Å) Zr–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent NZr6 octahedra, corners with four equivalent NZr4 tetrahedra, and edges with five equivalent NZr6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. In the second N3- site, N3- is bonded to six Zr4+ atoms to form distorted NZr6 octahedra that share corners with two equivalent NZr6 octahedra, corners with two equivalent NZr4 tetrahedra, edges with six equivalent NZr6 octahedra, and edges with five equivalent NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. O2- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms.
DOI: 10.17188/1304201
title: Materials Data on Li5SbS4 by Materials Project

description: Li5SbS4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.55 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.34–2.69 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, corners with two equivalent LiS4 trigonal pyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.35–2.60 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS5 trigonal bipyramid, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.34–2.88 Å. In the fifth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with two equivalent LiS4 tetrahedra, edges with two equivalent LiS5 trigonal bipyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.57–2.82 Å. Sb3+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.53 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded to five Li1+ atoms to form distorted corner-sharing SLi5 trigonal bipyramids.
DOI: 10.17188/1304202
title: Materials Data on Li5SbS4 by Materials Project

description: Li5SbS4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with six LiS4 tetrahedra, corners with four equivalent SbS4 trigonal pyramids, and edges with five LiS4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.49 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with four LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.42–2.64 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with four equivalent SbS4 trigonal pyramids, and edges with two LiS4 tetrahedra. There are two shorter (2.51 Å) and two longer (2.53 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, corners with four equivalent SbS4 trigonal pyramids, and edges with six LiS4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.48 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, corners with four equivalent SbS4 trigonal pyramids, and edges with two equivalent LiS4 tetrahedra. All Li–S bond lengths are 2.56 Å. In the sixth Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 trigonal pyramids and edges with six LiS4 tetrahedra. All Li–S bond lengths are 2.40 Å. Sb3+ is bonded to four S2- atoms to form SbS4 trigonal pyramids that share corners with sixteen LiS4 tetrahedra and edges with two equivalent LiS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.59–2.71 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 49–68°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sb3+ atom.
DOI: 10.17188/1304206
title: Materials Data on Na5Sn2P(CO4)4 by Materials Project

description: Na5Sn2P(CO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.75 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–83°. There are a spread of Na–O bond distances ranging from 2.23–2.65 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–83°. There are a spread of Na–O bond distances ranging from 2.30–2.74 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with four NaO6 octahedra. There are two shorter (2.46 Å) and four longer (2.49 Å) Sn–O bond lengths. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with two equivalent NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.09–2.14 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.34 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with three NaO6 octahedra. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one P5+ atom. In the second O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Sn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Sn3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom.
DOI: 10.17188/1304207
title: Materials Data on Na3CoO3 (SG:198) 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: 10.17188/1304208
title: Materials Data on LiFeF4 by Materials Project

description: LiFeF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four equivalent F1- atoms to form distorted LiF4 tetrahedra that share corners with four equivalent FeF6 octahedra and edges with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–56°. All Li–F bond lengths are 1.93 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent FeF6 octahedra and corners with four equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Fe–F bond distances ranging from 1.94–1.98 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1304209
title: Materials Data on Li5V3(FeO5)2 (SG: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: 10.17188/1304210
title: Materials Data on Li5SbS4 by Materials Project

description: Li5SbS4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.43–2.54 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.41–2.57 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with eight LiS4 tetrahedra, corners with four equivalent SbS4 trigonal pyramids, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.38–2.58 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.43–2.58 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.39–2.61 Å. Sb3+ is bonded to four S2- atoms to form SbS4 trigonal pyramids that share corners with twelve LiS4 tetrahedra and edges with four LiS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–2.83 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded to five Li1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 47–65°. In the fourth S2- site, S2- is bonded to five Li1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 47–65°.