cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1690555
title: Materials Data on HoBO3 by Materials Project

description: HoBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho3+ is bonded to twelve equivalent O2- atoms to form HoO12 cuboctahedra that share corners with twelve equivalent HoO12 cuboctahedra, faces with six equivalent HoO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Ho–O bond lengths are 2.46 Å. B3+ is bonded to six equivalent O2- atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent HoO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.74 Å. O2- is bonded in a distorted linear geometry to four equivalent Ho3+ and two equivalent B3+ atoms.
DOI: 10.17188/1690556
title: Materials Data on B8O by Materials Project

description: B8O crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are sixteen inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.81 Å. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.82 Å. In the third B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.67–1.83 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.71–1.81 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.82 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.85 Å. In the seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.79 Å) and two longer (1.84 Å) B–B bond length. In the eighth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is two shorter (1.77 Å) and one longer (1.82 Å) B–B bond length. In the ninth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.77–2.33 Å. In the tenth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–O bond length is 1.49 Å. In the eleventh B site, B is bonded in a 7-coordinate geometry to seven B atoms. Both B–B bond lengths are 1.79 Å. In the twelfth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–O bond length is 1.50 Å. In the thirteenth B site, B is bonded in a single-bond geometry to four B and one O atom. The B–O bond length is 1.47 Å. In the fourteenth B site, B is bonded in a single-bond geometry to four B and one O atom. The B–O bond length is 1.48 Å. In the fifteenth B site, B is bonded in a single-bond geometry to five B and one O atom. The B–O bond length is 1.45 Å. In the sixteenth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–O bond length is 1.49 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three B atoms. In the second O site, O is bonded in a trigonal planar geometry to three B atoms. In the third O site, O is bonded in a trigonal planar geometry to three B atoms.
DOI: 10.17188/1690557
title: Materials Data on FeCu2Sn3S8 by Materials Project

description: Cu2FeSn3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent SnS6 octahedra. All Fe–S bond lengths are 2.34 Å. Cu+1.50+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with nine equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are one shorter (2.29 Å) and three longer (2.37 Å) Cu–S bond lengths. Sn+3.33+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. All Sn–S bond lengths are 2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+, one Cu+1.50+, and two equivalent Sn+3.33+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu+1.50+ and three equivalent Sn+3.33+ atoms.
DOI: 10.17188/1690558
title: Materials Data on SmMg5Sb4 by Materials Project

description: Mg5SmSb4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four Sb3- atoms to form MgSb4 tetrahedra that share corners with three equivalent MgSb6 octahedra, corners with three equivalent SmSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent MgSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–56°. There are three shorter (2.84 Å) and one longer (2.98 Å) Mg–Sb bond lengths. In the second Mg2+ site, Mg2+ is bonded to six equivalent Sb3- atoms to form MgSb6 octahedra that share corners with twelve MgSb4 tetrahedra, edges with six equivalent MgSb6 octahedra, and edges with six equivalent MgSb4 tetrahedra. All Mg–Sb bond lengths are 3.14 Å. In the third Mg2+ site, Mg2+ is bonded to four Sb3- atoms to form MgSb4 tetrahedra that share corners with three equivalent MgSb6 octahedra, corners with three equivalent SmSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent SmSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. There are three shorter (2.87 Å) and one longer (2.90 Å) Mg–Sb bond lengths. Sm2+ is bonded to six equivalent Sb3- atoms to form SmSb6 octahedra that share corners with twelve MgSb4 tetrahedra, edges with six equivalent SmSb6 octahedra, and edges with six equivalent MgSb4 tetrahedra. All Sm–Sb bond lengths are 3.25 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four Mg2+ and three equivalent Sm2+ atoms to form a mixture of distorted edge and corner-sharing SbSm3Mg4 pentagonal bipyramids. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven Mg2+ atoms.
DOI: 10.17188/1690559
title: Materials Data on Sm3Eu by Materials Project

description: EuSm3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded to twelve Sm atoms to form EuSm12 cuboctahedra that share corners with six equivalent EuSm12 cuboctahedra, corners with twelve SmSm8Eu4 cuboctahedra, edges with eighteen SmSm8Eu4 cuboctahedra, faces with eight equivalent EuSm12 cuboctahedra, and faces with twelve SmSm8Eu4 cuboctahedra. There are six shorter (3.69 Å) and six longer (3.70 Å) Eu–Sm bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent Eu and eight Sm atoms to form SmSm8Eu4 cuboctahedra that share corners with four equivalent EuSm12 cuboctahedra, corners with fourteen SmSm8Eu4 cuboctahedra, edges with six equivalent EuSm12 cuboctahedra, edges with twelve SmSm8Eu4 cuboctahedra, faces with four equivalent EuSm12 cuboctahedra, and faces with sixteen SmSm8Eu4 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.64–3.77 Å. In the second Sm site, Sm is bonded to four equivalent Eu and eight equivalent Sm atoms to form SmSm8Eu4 cuboctahedra that share corners with four equivalent EuSm12 cuboctahedra, corners with fourteen SmSm8Eu4 cuboctahedra, edges with six equivalent EuSm12 cuboctahedra, edges with twelve equivalent SmSm8Eu4 cuboctahedra, faces with four equivalent EuSm12 cuboctahedra, and faces with sixteen SmSm8Eu4 cuboctahedra.
DOI: 10.17188/1690561
title: Materials Data on Mg2B12H24O35 by Materials Project

description: (MgB6H9O16)2(H2O)3 crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen water molecules and twelve MgB6H9O16 clusters. In each MgB6H9O16 cluster, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three equivalent BO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.12 Å) Mg–O bond lengths. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg, one B, and one H atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two H atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three equivalent B atoms.
DOI: 10.17188/1690562
title: Materials Data on Pb2IO2 by Materials Project

description: (PbO)2I crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two hydriodic acid molecules and two PbO sheets oriented in the (0, 0, 1) direction. In each PbO sheet, Pb is bonded in a 4-coordinate geometry to four equivalent O atoms. All Pb–O bond lengths are 2.37 Å. O is bonded to four equivalent Pb atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra.
DOI: 10.17188/1690563
title: Materials Data on VFe(PO4)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: 10.17188/1690564
title: Materials Data on VCoO4 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: 10.17188/1690567
title: Materials Data on Na8Fe7(PO4)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: 10.17188/1690568
title: Materials Data on CrSb(PO4)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: 10.17188/1690569
title: Materials Data on MgCu2(NiO4)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: 10.17188/1690571
title: Materials Data on DyMnGa by Materials Project

description: DyMnGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 5-coordinate geometry to six Mn and five Ga atoms. There are two shorter (3.23 Å) and four longer (3.28 Å) Dy–Mn bond lengths. There are one shorter (2.94 Å) and four longer (2.97 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded in a 5-coordinate geometry to six Mn and five Ga atoms. There are a spread of Dy–Mn bond distances ranging from 3.22–3.29 Å. There are a spread of Dy–Ga bond distances ranging from 2.94–2.98 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Dy, two equivalent Mn, and four Ga atoms. Both Mn–Mn bond lengths are 2.94 Å. There are two shorter (2.68 Å) and two longer (2.77 Å) Mn–Ga bond lengths. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Dy, two Mn, and four Ga atoms. The Mn–Mn bond length is 2.93 Å. There are two shorter (2.67 Å) and two longer (2.77 Å) Mn–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Dy and three Mn atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three Dy and six Mn atoms.
DOI: 10.17188/1690573
title: Materials Data on SrSn2Cl6O5 by Materials Project

description: SrSn2O5Cl6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two SrSn2O5Cl6 ribbons oriented in the (1, 0, 1) direction. Sr is bonded to five O atoms to form distorted SrO5 trigonal bipyramids that share corners with two equivalent SnCl3O tetrahedra. There are a spread of Sr–O bond distances ranging from 2.32–2.91 Å. Sn is bonded to one O and three Cl atoms to form SnCl3O tetrahedra that share a cornercorner with one SrO5 trigonal bipyramid. The Sn–O bond length is 1.90 Å. There are a spread of Sn–Cl bond distances ranging from 2.35–2.40 Å. There are three inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Sr and one Sn atom. In the second O site, O is bonded in a water-like geometry to one Sr and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a single-bond geometry to one Sr atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sn atom.
DOI: 10.17188/1690574
title: Materials Data on Ti3NbNi2(PO4)6 by Materials Project

description: Ti3NbNi2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.03 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.09 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.10 Å) Ti–O bond lengths. Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.06 Å) Nb–O bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.34 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.19 Å) and three longer (2.20 Å) Ni–O bond lengths. 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 NbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb2+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1690575
title: Materials Data on MgO by Materials Project

description: MgO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. All Mg–O bond lengths are 2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.12 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.12 Å. In the fourth Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. All Mg–O bond lengths are 2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner, edge, and face-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner, edge, and face-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°.
DOI: 10.17188/1690576
title: Materials Data on PrAl22O34 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: 10.17188/1690577
title: Materials Data on MgZr by Materials Project

description: ZrMg is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with eighteen equivalent MgMg6Zr6 cuboctahedra, edges with six equivalent MgMg6Zr6 cuboctahedra, edges with twelve equivalent ZrMg6Zr6 cuboctahedra, faces with eight equivalent MgMg6Zr6 cuboctahedra, and faces with twelve equivalent ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. All Mg–Zr bond lengths are 3.28 Å. Zr is bonded to six equivalent Mg and six equivalent Zr atoms to form ZrMg6Zr6 cuboctahedra that share corners with eighteen equivalent ZrMg6Zr6 cuboctahedra, edges with six equivalent ZrMg6Zr6 cuboctahedra, edges with twelve equivalent MgMg6Zr6 cuboctahedra, faces with eight equivalent ZrMg6Zr6 cuboctahedra, and faces with twelve equivalent MgMg6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.06 Å.
DOI: 10.17188/1690578
title: Materials Data on Cs2AgAsBr6 by Materials Project

description: Cs2AgAsBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent AgBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All Cs–Br bond lengths are 3.93 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.86 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.69 Å. Br1- is bonded to four equivalent Cs1+, one Ag1+, and one As3+ atom to form a mixture of distorted edge, corner, and face-sharing BrCs4AgAs octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1690579
title: Materials Data on ErAgPb by Materials Project

description: ErAgPb crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one ErAgPb sheet oriented in the (0, 0, 1) direction. Er is bonded in a 9-coordinate geometry to six equivalent Ag and three equivalent Pb atoms. There are three shorter (3.19 Å) and three longer (3.31 Å) Er–Ag bond lengths. All Er–Pb bond lengths are 3.23 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Er, three equivalent Ag, and one Pb atom. All Ag–Ag bond lengths are 2.82 Å. The Ag–Pb bond length is 3.12 Å. Pb is bonded in a 4-coordinate geometry to three equivalent Er and one Ag atom.