cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1664017
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is delta Molybdenum Boride-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.06 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.17 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.21 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.07 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.84 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.54 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.56 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.54 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the sixth Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.76 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms.
DOI: 10.17188/1664018
title: Materials Data on Rb3Br2Cl by Materials Project

description: Rb3Br2Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five equivalent Br1- and one Cl1- atom to form a mixture of corner and edge-sharing RbBr5Cl octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (3.46 Å) and one longer (3.50 Å) Rb–Br bond lengths. The Rb–Cl bond length is 3.42 Å. In the second Rb1+ site, Rb1+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing RbBr2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Rb–Br bond lengths are 3.46 Å. All Rb–Cl bond lengths are 3.46 Å. In the third Rb1+ site, Rb1+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing RbBr2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Rb–Br bond lengths are 3.46 Å. All Rb–Cl bond lengths are 3.46 Å. Br1- is bonded to six Rb1+ atoms to form BrRb6 octahedra that share a cornercorner with one ClRb6 octahedra, corners with five equivalent BrRb6 octahedra, edges with four equivalent ClRb6 octahedra, and edges with eight equivalent BrRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Cl1- is bonded to six Rb1+ atoms to form ClRb6 octahedra that share corners with two equivalent BrRb6 octahedra, corners with four equivalent ClRb6 octahedra, edges with four equivalent ClRb6 octahedra, and edges with eight equivalent BrRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1664019
title: Materials Data on RbCrH4(C2O5)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: 10.17188/1664020
title: Materials Data on Ca4H16C8O25 by Materials Project

description: (CaH4(CO3)2)8O2 crystallizes in the tetragonal I4 space group. The structure is three-dimensional and consists of two water molecules and one CaH4(CO3)2 framework. In the CaH4(CO3)2 framework, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.53 Å. There are two inequivalent C+3.25+ sites. In the first C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C+3.25+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C+3.25+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C+3.25+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C+3.25+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.
DOI: 10.17188/1664021
title: Materials Data on CaMg3 by Materials Project

description: Mg3Ca is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form CaCa6Mg6 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve equivalent MgCa3Mg9 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Ca–Ca bond lengths are 3.41 Å. All Ca–Mg bond lengths are 3.49 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent CaCa6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CaCa6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.23 Å) and six longer (3.41 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form MgCa3Mg9 cuboctahedra that share corners with eighteen equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.41 Å.
DOI: 10.17188/1664022
title: Materials Data on Re3N4 by Materials Project

description: Re3N4 is Hausmannite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded to six N3- atoms to form ReN6 octahedra that share corners with four equivalent ReN6 octahedra, corners with two equivalent ReN4 tetrahedra, edges with four ReN6 octahedra, and edges with two equivalent ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Re–N bond distances ranging from 2.12–2.18 Å. In the second Re4+ site, Re4+ is bonded to six N3- atoms to form ReN6 octahedra that share corners with eight ReN6 octahedra, corners with four equivalent ReN4 tetrahedra, edges with two equivalent ReN6 octahedra, and an edgeedge with one ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Re–N bond distances ranging from 2.07–2.16 Å. In the third Re4+ site, Re4+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Re–N bond distances ranging from 1.91–1.95 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Re4+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Re4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to four Re4+ atoms.
DOI: 10.17188/1664023
title: Materials Data on Pb 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: 10.17188/1664024
title: Materials Data on NdSbO3 by Materials Project

description: NdSbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent O2- atoms to form NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, and faces with eight equivalent SbO6 octahedra. All Nd–O bond lengths are 3.03 Å. Sb3+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.14 Å. O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1664025
title: Materials Data on Mn2SnSe4 by Materials Project

description: Mn2SnSe4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four equivalent MnSe6 octahedra, corners with two equivalent SnSe4 tetrahedra, edges with four MnSe6 octahedra, and edges with two equivalent SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–Se bond distances ranging from 2.64–2.78 Å. In the second Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with eight MnSe6 octahedra, corners with four equivalent SnSe4 tetrahedra, edges with two equivalent MnSe6 octahedra, and an edgeedge with one SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mn–Se bond distances ranging from 2.66–2.85 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with six MnSe6 octahedra and edges with three MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are three shorter (2.58 Å) and one longer (2.59 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded to three Mn2+ and one Sn4+ atom to form corner-sharing SeMn3Sn tetrahedra. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Sn4+ atom.
DOI: 10.17188/1664026
title: Materials Data on Li3Fe2(PO3)7 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: 10.17188/1664027
title: Materials Data on Li4CuNi3(PO4)4 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: 10.17188/1664029
title: Materials Data on BiTe by Materials Project

description: BiTe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Bi2+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.25 Å. Te2- is bonded to six equivalent Bi2+ atoms to form a mixture of edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1664031
title: Materials Data on SrMn2O6 by Materials Project

description: SrMn2O6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.65 Å. Mn5+ is bonded to six equivalent O2- atoms to form distorted edge-sharing MnO6 pentagonal pyramids. All Mn–O bond lengths are 1.90 Å. O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Mn5+ atoms.
DOI: 10.17188/1664032
title: Materials Data on Li7V4(PO4)6 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: 10.17188/1664033
title: Materials Data on Nd4CoS7 by Materials Project

description: Nd4CoS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted trigonal pyramidal geometry to four S2- atoms. There are one shorter (2.64 Å) and three longer (2.67 Å) Nd–S bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.72–3.13 Å. Co2+ is bonded to six equivalent S2- atoms to form face-sharing CoS6 octahedra. There are three shorter (2.46 Å) and three longer (2.52 Å) Co–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nd3+ atoms. In the second S2- site, S2- is bonded to four Nd3+ atoms to form corner-sharing SNd4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Nd3+ and two equivalent Co2+ atoms to form distorted SNd3Co2 square pyramids that share corners with two equivalent SNd3Co2 square pyramids, corners with three equivalent SNd4 tetrahedra, edges with four equivalent SNd3Co2 square pyramids, and faces with two equivalent SNd3Co2 square pyramids.
DOI: 10.17188/1664034
title: Materials Data on Li3Mn4SbO8 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: 10.17188/1664035
title: Materials Data on U2PbI2O13 by Materials Project

description: U2PbO13I2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.56 Å. In the second U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.69 Å. Pb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.84 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one I5+ atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb4+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Pb4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Pb4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Pb4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one I5+ atom. The O–I bond length is 1.85 Å. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Pb4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one I5+ atom. The O–I bond length is 1.84 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1664036
title: Materials Data on Mn6O5F7 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: 10.17188/1664037
title: Materials Data on AsH3OF6 by Materials Project

description: H3OAsF6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one H3OAsF6 ribbon oriented in the (0, 1, 0) direction. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.81 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.61 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.62 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.60 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one As5+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one As5+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1664039
title: Materials Data on In2AgSe3I by Materials Project

description: AgIn2Se3I crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ag1+ is bonded to three Se2- and one I1- atom to form AgSe3I tetrahedra that share corners with two equivalent AgSe3I tetrahedra and corners with seven InSe3I tetrahedra. There are one shorter (2.65 Å) and two longer (2.69 Å) Ag–Se bond lengths. The Ag–I bond length is 2.88 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to three Se2- and one I1- atom to form InSe3I tetrahedra that share corners with three equivalent AgSe3I tetrahedra and corners with five InSe3I tetrahedra. There are one shorter (2.62 Å) and two longer (2.67 Å) In–Se bond lengths. The In–I bond length is 2.76 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent AgSe3I tetrahedra and corners with five InSe3I tetrahedra. There are a spread of In–Se bond distances ranging from 2.62–2.70 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two equivalent In3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Ag1+ and two In3+ atoms to form corner-sharing SeIn2Ag2 tetrahedra. I1- is bonded in a water-like geometry to one Ag1+ and one In3+ atom.
DOI: 10.17188/1664040
title: Materials Data on LiNiPO4 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: 10.17188/1664042
title: Materials Data on Sr2Mg by Materials Project

description: Sr2Mg1 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve Sr atoms to form a mixture of face, edge, and corner-sharing SrSr12 cuboctahedra. All Sr–Sr bond lengths are 4.26 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr and three equivalent Mg atoms. All Sr–Mg bond lengths are 3.59 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Mg atoms. All Sr–Mg bond lengths are 3.58 Å. Mg is bonded in a 6-coordinate geometry to six Sr atoms.
DOI: 10.17188/1664043
title: Materials Data on CeMgSn by Materials Project

description: CeMgSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded to four equivalent Sn atoms to form a mixture of distorted corner and edge-sharing MgSn4 tetrahedra. There are a spread of Mg–Sn bond distances ranging from 2.90–3.04 Å. Ce is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.29–3.39 Å. Sn is bonded in a 9-coordinate geometry to four equivalent Mg and five equivalent Ce atoms.