cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1701437
title: Materials Data on Zr2ReTc by Materials Project

description: Zr2ReTc crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2ReTc ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Re and one Tc atom. The Zr–Re bond length is 2.42 Å. The Zr–Tc bond length is 2.25 Å. Re is bonded in a linear geometry to two equivalent Zr atoms. Tc is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1701438
title: Materials Data on HfZrOs2 by Materials Project

description: HfZrOs2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfZrOs2 ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Os atoms. Both Hf–Os bond lengths are 2.42 Å. Zr is bonded in a linear geometry to two equivalent Os atoms. Both Zr–Os bond lengths are 2.41 Å. Os is bonded in a linear geometry to one Hf and one Zr atom.
DOI: 10.17188/1701439
title: Materials Data on Mg2Ga by Materials Project

description: Mg2Ga 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 distorted water-like geometry to four equivalent Mg and two equivalent Ga atoms. All Mg–Mg bond lengths are 3.03 Å. Both Mg–Ga bond lengths are 2.96 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and four equivalent Ga atoms. Both Mg–Mg bond lengths are 3.02 Å. All Mg–Ga bond lengths are 3.01 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six Ga atoms. There are two shorter (2.96 Å) and four longer (3.01 Å) Mg–Ga bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Ga atoms. Both Mg–Mg bond lengths are 3.33 Å. There are two shorter (3.10 Å) and two longer (3.13 Å) Mg–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ga atoms. Both Ga–Ga bond lengths are 3.04 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ga atoms.
DOI: 10.17188/1701441
title: Materials Data on PaInNi2 by Materials Project

description: PaNi2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Pa–Ni bond lengths are 2.84 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Pa and four equivalent In atoms. All Ni–In bond lengths are 2.84 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1701442
title: Materials Data on Pr(P3Os)4 by Materials Project

description: PrOs4P12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two praseodymium molecules and one OsP3 framework. In the OsP3 framework, Os+1.75- is bonded to six equivalent P+0.33+ atoms to form distorted corner-sharing OsP6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Os–P bond lengths are 2.38 Å. P+0.33+ is bonded in a bent 120 degrees geometry to two equivalent Os+1.75- atoms.
DOI: 10.17188/1701443
title: Materials Data on LiSbTe2 by Materials Project

description: LiSbTe2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Te2- atoms to form LiTe6 octahedra that share corners with six equivalent LiTe6 octahedra, edges with four equivalent LiTe6 octahedra, and edges with eight equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.04 Å) and four longer (3.07 Å) Li–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with eight equivalent LiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.04 Å) and four longer (3.07 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Li1+ and four equivalent Sb3+ atoms to form a mixture of distorted corner and edge-sharing TeLi2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Li1+ and two equivalent Sb3+ atoms to form TeLi4Sb2 octahedra that share corners with six equivalent TeLi4Sb2 octahedra and edges with twelve TeLi2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1701444
title: Materials Data on Pt(NF3)2 by Materials Project

description: PtF6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four PtF6 clusters. In each PtF6 cluster, Pt4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Pt–F bond lengths are 1.91 Å. F1- is bonded in a single-bond geometry to one Pt4+ atom.
DOI: 10.17188/1701445
title: Materials Data on NbCr3(AgS4)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: 10.17188/1701446
title: Materials Data on MgGe2 by Materials Project

description: MgGe2 is Magnesium tetraboride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.89–3.16 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Mg and three Ge atoms. There are one shorter (2.55 Å) and two longer (2.70 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to five equivalent Mg and two equivalent Ge atoms.
DOI: 10.17188/1701447
title: Materials Data on Li6VCoP2(CO7)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: 10.17188/1701448
title: Materials Data on Nd2P7Rh12 by Materials Project

description: Nd2Rh12P7 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nd is bonded to twelve Rh and six equivalent P atoms to form distorted NdP6Rh12 cuboctahedra that share corners with three equivalent PRh6 octahedra, corners with twelve equivalent RhNdP4 tetrahedra, edges with six equivalent NdP6Rh12 cuboctahedra, edges with three equivalent RhNdP4 tetrahedra, and faces with two equivalent NdP6Rh12 cuboctahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Nd–Rh bond distances ranging from 3.09–3.44 Å. There are three shorter (3.06 Å) and three longer (3.07 Å) Nd–P bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Nd and four equivalent P atoms. There are a spread of Rh–P bond distances ranging from 2.37–2.58 Å. In the second Rh site, Rh is bonded to one Nd and four P atoms to form distorted RhNdP4 tetrahedra that share corners with four equivalent NdP6Rh12 cuboctahedra, corners with nine equivalent RhNdP4 tetrahedra, an edgeedge with one NdP6Rh12 cuboctahedra, and edges with two equivalent RhNdP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.33–2.52 Å. There are two inequivalent P sites. In the first P site, P is bonded to six equivalent Rh atoms to form distorted PRh6 octahedra that share corners with six equivalent NdP6Rh12 cuboctahedra. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Rh atoms.
DOI: 10.17188/1701449
title: Materials Data on TlCd2Bi by Materials Project

description: Cd2TlBi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cd2TlBi ribbons oriented in the (1, 0, 0) direction. Cd is bonded in a linear geometry to one Tl and one Bi atom. The Cd–Tl bond length is 3.08 Å. The Cd–Bi bond length is 2.86 Å. Tl is bonded in a linear geometry to two equivalent Cd atoms. Bi is bonded in a linear geometry to two equivalent Cd atoms.
DOI: 10.17188/1701450
title: Materials Data on FeP2O7 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: 10.17188/1701451
title: Materials Data on CrN2 by Materials Project

description: CrN2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.67–1.79 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms.
DOI: 10.17188/1701453
title: Materials Data on Er2Ni2Sn by Materials Project

description: Er2Ni2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (2.79 Å) and four longer (2.85 Å) Er–Ni bond lengths. All Er–Sn bond lengths are 3.25 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Er, one Ni, and two equivalent Sn atoms. The Ni–Ni bond length is 2.49 Å. Both Ni–Sn bond lengths are 2.89 Å. Sn is bonded to eight equivalent Er and four equivalent Ni atoms to form a mixture of corner and face-sharing SnEr8Ni4 cuboctahedra.
DOI: 10.17188/1701454
title: Materials Data on EuBiPd2 by Materials Project

description: EuPd2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Bi atoms. All Eu–Pd bond lengths are 3.06 Å. All Eu–Bi bond lengths are 3.54 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Bi atoms. All Pd–Bi bond lengths are 3.06 Å. Bi is bonded in a 8-coordinate geometry to six equivalent Eu and eight equivalent Pd atoms.
DOI: 10.17188/1701455
title: Materials Data on NbCr3(AgS4)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: 10.17188/1701456
title: Materials Data on LuSi3Ni5 by Materials Project

description: LuNi5Si3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six Si4- atoms to form distorted LuSi6 pentagonal pyramids that share corners with twelve NiSi4 tetrahedra, edges with ten NiSi4 tetrahedra, and faces with two equivalent LuSi6 pentagonal pyramids. There are a spread of Lu–Si bond distances ranging from 2.87–2.89 Å. There are five inequivalent Ni+1.80+ sites. In the first Ni+1.80+ site, Ni+1.80+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.48 Å. In the second Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent LuSi6 pentagonal pyramids, corners with thirteen NiSi4 tetrahedra, edges with three equivalent LuSi6 pentagonal pyramids, and edges with three equivalent NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.31–2.38 Å. In the third Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent LuSi6 pentagonal pyramids, corners with eight NiSi4 tetrahedra, edges with three equivalent LuSi6 pentagonal pyramids, and edges with four NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.29–2.40 Å. In the fourth Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with six equivalent LuSi6 pentagonal pyramids, corners with eight NiSi4 tetrahedra, an edgeedge with one LuSi6 pentagonal pyramid, and edges with four NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.25–2.30 Å. In the fifth Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent LuSi6 pentagonal pyramids, corners with thirteen NiSi4 tetrahedra, edges with three equivalent LuSi6 pentagonal pyramids, and edges with three equivalent NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.24–2.34 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Ni+1.80+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Ni+1.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Ni+1.80+ atoms.
DOI: 10.17188/1701457
title: Materials Data on ZrGaPt by Materials Project

description: PtGaZr crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Pt and six equivalent Ga atoms. There are four shorter (2.85 Å) and one longer (2.86 Å) Zr–Pt bond lengths. There are two shorter (3.04 Å) and four longer (3.10 Å) Zr–Ga bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Ga atoms. All Pt–Ga bond lengths are 2.62 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Ga atoms. All Pt–Ga bond lengths are 2.69 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Zr and four Pt atoms.
DOI: 10.17188/1701458
title: Materials Data on Ho3Co6Sn5 by Materials Project

description: Ho3Co6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to four equivalent Co and eight equivalent Sn atoms to form distorted HoCo4Sn8 cuboctahedra that share edges with two equivalent SnHo4Co8 cuboctahedra and faces with two equivalent HoCo4Sn8 cuboctahedra. All Ho–Co bond lengths are 2.93 Å. All Ho–Sn bond lengths are 3.42 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six Co and eight Sn atoms. There are two shorter (2.92 Å) and four longer (3.20 Å) Ho–Co bond lengths. There are a spread of Ho–Sn bond distances ranging from 3.11–3.27 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to two equivalent Ho, four equivalent Co, and four Sn atoms. All Co–Co bond lengths are 2.55 Å. There are two shorter (2.58 Å) and two longer (2.86 Å) Co–Sn bond lengths. In the second Co site, Co is bonded in a 10-coordinate geometry to three Ho, three Co, and four Sn atoms. The Co–Co bond length is 2.65 Å. There are a spread of Co–Sn bond distances ranging from 2.54–2.73 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to five Ho, four Co, and one Sn atom. The Sn–Sn bond length is 3.05 Å. In the second Sn site, Sn is bonded to four equivalent Ho and eight Co atoms to form SnHo4Co8 cuboctahedra that share edges with two equivalent HoCo4Sn8 cuboctahedra and faces with two equivalent SnHo4Co8 cuboctahedra.
DOI: 10.17188/1701459
title: Materials Data on Li2CrO3 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: 10.17188/1701460
title: Materials Data on MgSn by Materials Project

description: MgSn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.09–3.25 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.12–3.22 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.16–3.26 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to seven Mg atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to seven Mg atoms.
DOI: 10.17188/1701461
title: Materials Data on RbN by Materials Project

description: RbN is Halite, Rock Salt structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent N1- atoms to form a mixture of edge and corner-sharing RbN6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Rb–N bond distances ranging from 3.03–3.12 Å. N1- is bonded to six equivalent Rb1+ atoms to form a mixture of edge and corner-sharing NRb6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°.
DOI: 10.17188/1701462
title: Materials Data on MnP2H2O7 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: 10.17188/1701463
title: Materials Data on LaY(MnSi)2 by Materials Project

description: LaY(MnSi)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to four equivalent Y, four equivalent Mn, and five Si atoms. All La–Y bond lengths are 3.88 Å. All La–Mn bond lengths are 3.01 Å. There are four shorter (3.13 Å) and one longer (3.39 Å) La–Si bond lengths. Y is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Mn, and six Si atoms. All Y–Mn bond lengths are 2.88 Å. There are a spread of Y–Si bond distances ranging from 3.07–3.56 Å. Mn is bonded in a 4-coordinate geometry to two equivalent La, two equivalent Y, and four Si atoms. There are two shorter (2.36 Å) and two longer (2.37 Å) Mn–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to one La, four equivalent Y, and four equivalent Mn atoms. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent La, two equivalent Y, and four equivalent Mn atoms.
DOI: 10.17188/1701465
title: Materials Data on Ba2PuPaO6 by Materials Project

description: Ba2PuPaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PuO6 octahedra, and faces with four equivalent PaO6 octahedra. All Ba–O bond lengths are 3.17 Å. Pu3+ is bonded to six equivalent O2- atoms to form PuO6 octahedra that share corners with six equivalent PaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.29 Å. Pa5+ is bonded to six equivalent O2- atoms to form PaO6 octahedra that share corners with six equivalent PuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–O bond lengths are 2.19 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pu3+, and one Pa5+ atom.
DOI: 10.17188/1701466
title: Materials Data on CoP2O7 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: 10.17188/1701467
title: Materials Data on HoErO3 by Materials Project

description: ErHoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight equivalent HoO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–O bond lengths are 2.12 Å. 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 ErO6 octahedra. All Ho–O bond lengths are 3.00 Å. O2- is bonded in a linear geometry to two equivalent Er3+ and four equivalent Ho3+ atoms.
DOI: 10.17188/1701468
title: Materials Data on Rb3GdF6 by Materials Project

description: Rb3GdF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Rb–F bond lengths are 2.81 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Rb–F bond lengths are 2.58 Å. Gd3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.22 Å) and two longer (2.26 Å) Gd–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Gd3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Rb1+ and one Gd3+ atom.
DOI: 10.17188/1701469
title: Materials Data on VPO5 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