cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719293
title: Materials Data on LiMnP2O7 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: 10.17188/1719294
title: Materials Data on Li9V6(P8O29)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: 10.17188/1719295
title: Materials Data on LiV(GeO3)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: 10.17188/1719296
title: Materials Data on Mg16TiAl12 by Materials Project

description: Mg16TiAl12 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are three shorter (3.02 Å) and one longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.09 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to four equivalent Mg, one Ti, and five Al atoms. There are two shorter (3.13 Å) and two longer (3.15 Å) Mg–Mg bond lengths. The Mg–Ti bond length is 2.99 Å. There are a spread of Mg–Al bond distances ranging from 2.86–3.03 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to five Mg, one Ti, and five Al atoms. There are two shorter (3.10 Å) and two longer (3.14 Å) Mg–Mg bond lengths. The Mg–Ti bond length is 3.59 Å. There are a spread of Mg–Al bond distances ranging from 2.84–3.17 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to three equivalent Mg, one Ti, and twelve Al atoms. The Mg–Ti bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 3.13–3.24 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.24 Å. Ti is bonded in a 3-coordinate geometry to seven Mg and nine Al atoms. There are six shorter (3.08 Å) and three longer (3.27 Å) Ti–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Ti, and three Al atoms. Both Al–Al bond lengths are 2.72 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Ti, and three Al atoms. There are one shorter (2.65 Å) and one longer (2.70 Å) Al–Al bond lengths.
DOI: 10.17188/1719297
title: Materials Data on Ti5Ga3 by Materials Project

description: Ti5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Ti–Ga bond distances ranging from 2.71–2.89 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent Ga atoms. Both Ti–Ti bond lengths are 2.49 Å. All Ti–Ga bond lengths are 2.70 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to ten Ti atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to eight equivalent Ti and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.49 Å.
DOI: 10.17188/1719298
title: Materials Data on Na2LiMnPCO7 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: 10.17188/1719299
title: Materials Data on KRb2PdF6 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: 10.17188/1719300
title: Materials Data on Nd2Sn4Pd by Materials Project

description: Nd2PdSn4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.29–3.47 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to four equivalent Pd and ten Sn atoms. All Nd–Pd bond lengths are 3.50 Å. There are a spread of Nd–Sn bond distances ranging from 3.40–3.76 Å. Pd is bonded in a 9-coordinate geometry to four equivalent Nd and five Sn atoms. There are one shorter (2.60 Å) and four longer (2.69 Å) Pd–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six Nd, one Pd, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.93 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Nd and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Nd, two equivalent Pd, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.20 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four Nd, two equivalent Pd, and four equivalent Sn atoms.
DOI: 10.17188/1719301
title: Materials Data on Mn13Al4Si2(SbO14)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: 10.17188/1719302
title: Materials Data on Tb2MgS4 by Materials Project

description: MgTb2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent TbS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–S bond lengths are 2.52 Å. Tb3+ is bonded to six equivalent S2- atoms to form TbS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent TbS6 octahedra. All Tb–S bond lengths are 2.76 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Tb3+ atoms.
DOI: 10.17188/1719305
title: Materials Data on MnH36(C5N)12 by Materials Project

description: Mn(NH3)6(C)60(NH3)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six ammonia molecules, one fullerene molecule, and one Mn(NH3)6 cluster. In the Mn(NH3)6 cluster, Mn is bonded in an octahedral geometry to six N atoms. There are a spread of Mn–N bond distances ranging from 2.33–2.40 Å. There are three inequivalent N sites. In the first N site, N is bonded in a distorted trigonal non-coplanar geometry to one Mn and three H atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N site, N is bonded in a distorted trigonal non-coplanar geometry to one Mn and three H atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N site, N is bonded in a distorted trigonal non-coplanar geometry to one Mn and three H atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are nine inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom. In the seventh H site, H is bonded in a single-bond geometry to one N atom. In the eighth H site, H is bonded in a single-bond geometry to one N atom. In the ninth H site, H is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1719306
title: Materials Data on PaH8N2F7 by Materials Project

description: PaF7(NH4)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonium molecules and two PaF7 ribbons oriented in the (1, 0, 0) direction. In each PaF7 ribbon, Pa5+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pa–F bond distances ranging from 2.16–2.67 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Pa5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Pa5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Pa5+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Pa5+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Pa5+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Pa5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Pa5+ atom.
DOI: 10.17188/1719307
title: Materials Data on Na3V(SO)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: 10.17188/1719308
title: Materials Data on LaMg6Zn by Materials Project

description: Mg6LaZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to eight Mg, two equivalent La, and one Zn atom. There are a spread of Mg–Mg bond distances ranging from 3.11–3.35 Å. There are one shorter (3.42 Å) and one longer (3.50 Å) Mg–La bond lengths. The Mg–Zn bond length is 2.94 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to six Mg, two equivalent La, and two equivalent Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.26 Å. Both Mg–La bond lengths are 3.31 Å. Both Mg–Zn bond lengths are 3.06 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zn atoms. Both Mg–Mg bond lengths are 3.16 Å. Both Mg–Zn bond lengths are 3.36 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms. Both Mg–La bond lengths are 3.26 Å. La is bonded to ten Mg and two equivalent Zn atoms to form a mixture of distorted corner and face-sharing LaMg10Zn2 cuboctahedra. Both La–Zn bond lengths are 3.19 Å. Zn is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms.
DOI: 10.17188/1719309
title: Materials Data on Sr2Mg by Materials Project

description: Sr2Mg1 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to eight Sr and four equivalent Mg atoms. There are a spread of Sr–Sr bond distances ranging from 3.85–4.22 Å. All Sr–Mg bond lengths are 3.85 Å. In the second Sr site, Sr is bonded to six equivalent Sr and six equivalent Mg atoms to form a mixture of edge and face-sharing SrSr6Mg6 cuboctahedra. All Sr–Mg bond lengths are 3.97 Å. Mg is bonded in a 9-coordinate geometry to nine Sr atoms.
DOI: 10.17188/1719310
title: Materials Data on V3Cr2Fe(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: 10.17188/1719311
title: Materials Data on Nd3Cd2Si3O13 by Materials Project

description: Nd3Cd2Si3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.68 Å. Cd is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.40 Å) and three longer (2.51 Å) Cd–O bond lengths. Si is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Nd, two equivalent Cd, and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Nd atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Nd, two equivalent Cd, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Nd and one Si atom.
DOI: 10.17188/1719312
title: Materials Data on YbEuZn2 by Materials Project

description: YbEuZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Yb–Zn bond lengths are 3.18 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Eu–Zn bond lengths are 3.18 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Eu atoms.
DOI: 10.17188/1719313
title: Materials Data on ZrTi(PbO3)2 by Materials Project

description: ZrTi(PbO3)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Zr4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.98 Å) and four longer (2.09 Å) Zr–O bond lengths. Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ti–O bond distances ranging from 1.76–2.36 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.56 Å) and four longer (2.90 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.90 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and four equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Pb2+ atoms.
DOI: 10.17188/1719315
title: Materials Data on FeNi(PS3)2 by Materials Project

description: FeNi(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one FeNi(PS3)2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share edges with three equivalent NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.47–2.60 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with three equivalent FeS6 octahedra. There are two shorter (2.44 Å) and four longer (2.48 Å) Ni–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one Ni2+, and one P4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one Ni2+, and one P4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one Ni2+, and one P4+ atom.
DOI: 10.17188/1719316
title: Materials Data on Pr(BrO2)3 by Materials Project

description: Pr(O2Br)3 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Pr(O2Br)3 sheet oriented in the (0, 1, 0) direction. Pr3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (2.37 Å) and two longer (2.42 Å) Pr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Br3+ atom. The O–Br bond length is 1.75 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Br3+ atom. The O–Br bond length is 1.74 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one Br3+ atom. The O–Br bond length is 1.77 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a water-like geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a water-like geometry to two O2- atoms.
DOI: 10.17188/1719318
title: Materials Data on BaLa(SbSe3)2 by Materials Project

description: BaLaSb2Se6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.85 Å. La2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of La–Se bond distances ranging from 3.06–3.36 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share corners with four equivalent SbSe6 octahedra, an edgeedge with one SbSe6 octahedra, and edges with two equivalent SbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 11–91°. There are a spread of Sb–Se bond distances ranging from 2.65–3.30 Å. In the second Sb4+ site, Sb4+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share corners with four equivalent SbSe5 square pyramids, edges with two equivalent SbSe6 octahedra, and an edgeedge with one SbSe5 square pyramid. There are a spread of Sb–Se bond distances ranging from 2.67–3.33 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent La2+, and one Sb4+ atom to form distorted edge-sharing SeBa2La2Sb square pyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La2+, and two equivalent Sb4+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ba2+, three equivalent La2+, and one Se2- atom. The Se–Se bond length is 2.50 Å. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ba2+, one La2+, and three Sb4+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent La2+, and one Sb4+ atom. In the sixth Se2- site, Se2- is bonded to one Ba2+ and four Sb4+ atoms to form distorted edge-sharing SeBaSb4 square pyramids.
DOI: 10.17188/1719319
title: Materials Data on Li3VN2 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: 10.17188/1719321
title: Materials Data on Mg2TiIn3S8 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: 10.17188/1719322
title: Materials Data on SrMnSbF by Materials Project

description: SrFMnSb is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent F1- atoms. All Sr–Sb bond lengths are 3.59 Å. All Sr–F bond lengths are 2.57 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.86 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Mn2+ atoms. F1- is bonded to four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra.
DOI: 10.17188/1719323
title: Materials Data on Mg3Zn by Materials Project

description: Mg3Zn1 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. In the second Mg site, Mg is bonded to three equivalent Mg and three equivalent Zn atoms to form distorted MgMg3Zn3 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with two equivalent MgMg3Zn3 cuboctahedra. All Mg–Zn bond lengths are 2.86 Å. Zn is bonded in a 12-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1719324
title: Materials Data on MgZrZn2 by Materials Project

description: MgZrZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Mg–Zn bond lengths are 2.86 Å. Zr is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zr–Zn bond lengths are 2.86 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Zr atoms.
DOI: 10.17188/1719325
title: Materials Data on PrCoO3 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: 10.17188/1719327
title: Materials Data on Mn3Nb2Fe3O16 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