cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1303480
title: Materials Data on MnSn(PO4)2 by Materials Project

description: MnSn(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 2.08–2.34 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Sn–O bond distances ranging from 2.04–2.16 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 a cornercorner with one SnO6 octahedra, corners with three equivalent MnO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three equivalent SnO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Sn4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Sn4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom.
DOI: 10.17188/1303484
title: Materials Data on HfO2 by Materials Project

description: HfO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Hf4+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing HfO7 pentagonal bipyramids. There are a spread of Hf–O bond distances ranging from 2.05–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Hf4+ atoms. In the second O2- site, O2- is bonded to four equivalent Hf4+ atoms to form a mixture of corner and edge-sharing OHf4 tetrahedra.
DOI: 10.17188/1303485
title: Materials Data on AgClO3 by Materials Project

description: AgClO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ag is bonded to six equivalent O atoms to form corner-sharing AgO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are three shorter (2.49 Å) and three longer (2.62 Å) Ag–O bond lengths. O is bonded in a distorted trigonal planar geometry to two equivalent Ag and one Cl atom. The O–Cl bond length is 1.52 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.
DOI: 10.17188/1303486
title: Materials Data on AgPO3 by Materials Project

description: AgPO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.53–2.88 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ag1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag1+ and two equivalent P5+ atoms.
DOI: 10.17188/1303487
title: Materials Data on AlBiO3 by Materials Project

description: BiAlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded to five O2- atoms to form edge-sharing AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.83–1.96 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.72 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Al3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Al3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1303488
title: Materials Data on AgAsO3 by Materials Project

description: AgAsO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with eight equivalent AsO4 tetrahedra and edges with three equivalent AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.30–2.93 Å. In the second Ag1+ site, Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with five AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.37–2.61 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with seven AgO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–65°. There are a spread of As–O bond distances ranging from 1.68–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two equivalent As5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and one As5+ atom.
DOI: 10.17188/1303588
title: Materials Data on Na2NiPCO7 (SG:1) 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: 10.17188/1303589
title: Materials Data on AgBiO3 by Materials Project

description: AgBiO3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.96 Å) Ag–O bond lengths. Bi5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (2.25 Å) and two longer (2.33 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and two equivalent Bi5+ atoms. In the third O2- site, O2- is bonded to two equivalent Ag1+ and two equivalent Bi5+ atoms to form a mixture of corner and edge-sharing OAg2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ag1+ and two equivalent Bi5+ atoms to form a mixture of corner and edge-sharing OAg2Bi2 tetrahedra.
DOI: 10.17188/1303590
title: Materials Data on Li3V4FeO8 (SG:12) 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: 10.17188/1303591
title: Materials Data on LiFeF4 (SG:63) 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: 10.17188/1303592
title: Materials Data on LiFeF3 (SG:62) 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: 10.17188/1303593
title: Materials Data on Li3MnV4O8 (SG:12) 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: 10.17188/1303594
title: Materials Data on Na4Sn2C4SO16 by Materials Project

description: Na4Sn2C4SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–82°. There are a spread of Na–O bond distances ranging from 2.33–2.48 Å. In the second 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 SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–82°. There are a spread of Na–O bond distances ranging from 2.31–2.63 Å. Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.26–2.31 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with four NaO6 octahedra. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom.
DOI: 10.17188/1303599
title: Materials Data on Hf2N2O by Materials Project

description: Hf2ON2 is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are six inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- atoms to form corner-sharing HfN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are one shorter (2.07 Å) and three longer (2.09 Å) Hf–N bond lengths. In the second Hf4+ site, Hf4+ is bonded to three equivalent N3- and three equivalent O2- atoms to form HfN3O3 octahedra that share corners with three equivalent HfN4 tetrahedra and edges with six HfN4O2 octahedra. All Hf–N bond lengths are 2.20 Å. All Hf–O bond lengths are 2.11 Å. In the third Hf4+ site, Hf4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form HfN4O2 octahedra that share corners with four equivalent HfN4 tetrahedra and edges with six HfN3O3 octahedra. All Hf–N bond lengths are 2.22 Å. Both Hf–O bond lengths are 2.09 Å. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form HfN4O2 octahedra that share corners with four HfN4 tetrahedra and edges with six HfN3O3 octahedra. There are a spread of Hf–N bond distances ranging from 2.19–2.22 Å. Both Hf–O bond lengths are 2.10 Å. In the fifth Hf4+ site, Hf4+ is bonded to four N3- atoms to form corner-sharing HfN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.08 Å) and three longer (2.10 Å) Hf–N bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to six equivalent N3- atoms to form HfN6 octahedra that share corners with six equivalent HfN4 tetrahedra and edges with six equivalent HfN4O2 octahedra. All Hf–N bond lengths are 2.21 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms. In the third N3- site, N3- is bonded to four Hf4+ atoms to form a mixture of distorted corner and edge-sharing NHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted edge-sharing NHf4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Hf4+ atoms.
DOI: 10.17188/1303600
title: Materials Data on Hf2N2O by Materials Project

description: Hf2ON2 is beta indium sulfide-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form HfN4O2 octahedra that share corners with four equivalent HfN4 tetrahedra and edges with six HfN4O2 octahedra. All Hf–N bond lengths are 2.21 Å. Both Hf–O bond lengths are 2.08 Å. In the second Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form HfN4O2 octahedra that share corners with four equivalent HfN4 tetrahedra and edges with six HfN4O2 octahedra. There are a spread of Hf–N bond distances ranging from 2.19–2.23 Å. Both Hf–O bond lengths are 2.10 Å. In the third Hf4+ site, Hf4+ is bonded to four N3- atoms to form corner-sharing HfN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are two shorter (2.08 Å) and two longer (2.09 Å) Hf–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form a mixture of distorted corner and edge-sharing NHf4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms. O2- is bonded in a distorted trigonal non-coplanar geometry to three Hf4+ atoms.
DOI: 10.17188/1303601
title: Materials Data on Li2VF6 (SG:63) 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: 10.17188/1303602
title: Materials Data on CrTe(WO6)2 (SG:1) 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: 10.17188/1303603
title: Materials Data on Li2TiFe2O5 (SG:1) 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: 10.17188/1303604
title: Materials Data on AlVO3 (SG:62) 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: 10.17188/1303605
title: Materials Data on Li2Ti3NbO8 by Materials Project

description: Li2Ti3NbO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. 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 three equivalent NbO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are three shorter (2.00 Å) and one longer (2.02 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There is one shorter (1.80 Å) and three longer (1.98 Å) Li–O bond length. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one NbO6 octahedra, edges with four equivalent TiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.99–2.07 Å. Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.06 Å) and three longer (2.13 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Nb2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Nb2+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Nb tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted corner-sharing OLiTi3 tetrahedra.
DOI: 10.17188/1303611
title: Materials Data on Li3SbS3 by Materials Project

description: Li3SbS3 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.63 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.43–2.51 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.53 Å. Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted pentagonal planar geometry to four Li1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form distorted corner-sharing SLi4Sb trigonal bipyramids.
DOI: 10.17188/1303612
title: Materials Data on Zr2N2O by Materials Project

description: Zr2ON2 is Ilmenite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted face, edge, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–66°. There are a spread of Zr–N bond distances ranging from 2.11–2.41 Å. There are one shorter (2.11 Å) and one longer (2.29 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted face, edge, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of Zr–N bond distances ranging from 2.06–2.26 Å. There are one shorter (2.19 Å) and one longer (2.54 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 face, edge, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are a spread of Zr–N bond distances ranging from 2.05–2.33 Å. There are one shorter (2.20 Å) and one longer (2.44 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted face, edge, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of Zr–N bond distances ranging from 2.13–2.32 Å. There are one shorter (2.10 Å) and one longer (2.35 Å) Zr–O bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent NZr4 trigonal pyramids and an edgeedge with one OZr4 trigonal pyramid. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two equivalent OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with four equivalent NZr4 trigonal pyramids and edges with four NZr4 trigonal pyramids.