cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727104
title: Materials Data on Pu(SO6)2 by Materials Project

description: PuO4(SO4)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of sixteen sulfuric acid molecules and eight PuO4 clusters. In each PuO4 cluster, Pu is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All Pu–O bond lengths are 1.80 Å. O is bonded in a single-bond geometry to one Pu atom.
DOI: 10.17188/1727105
title: Materials Data on Yb2(Ni2B)5 by Materials Project

description: Yb2(Ni2B)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 2-coordinate geometry to two equivalent B3- atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) Yb–B bond lengths. In the second Yb2+ site, Yb2+ is bonded in a 3-coordinate geometry to three B3- atoms. There are a spread of Yb–B bond distances ranging from 2.71–2.83 Å. There are ten inequivalent Ni+1.10+ sites. In the first Ni+1.10+ site, Ni+1.10+ is bonded in a trigonal non-coplanar geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 1.95–2.04 Å. In the second Ni+1.10+ site, Ni+1.10+ is bonded in a 3-coordinate geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.01–2.11 Å. In the third Ni+1.10+ site, Ni+1.10+ is bonded in a 2-coordinate geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.09 Å. In the fourth Ni+1.10+ site, Ni+1.10+ is bonded in a distorted trigonal non-coplanar geometry to three B3- atoms. There are two shorter (2.02 Å) and one longer (2.05 Å) Ni–B bond lengths. In the fifth Ni+1.10+ site, Ni+1.10+ is bonded in a distorted trigonal non-coplanar geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 1.91–2.17 Å. In the sixth Ni+1.10+ site, Ni+1.10+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.12 Å. In the seventh Ni+1.10+ site, Ni+1.10+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.08 Å. In the eighth Ni+1.10+ site, Ni+1.10+ is bonded in a distorted trigonal non-coplanar geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.00–2.08 Å. In the ninth Ni+1.10+ site, Ni+1.10+ is bonded in a 2-coordinate geometry to three B3- atoms. There are two shorter (2.03 Å) and one longer (2.12 Å) Ni–B bond lengths. In the tenth Ni+1.10+ site, Ni+1.10+ is bonded in a bent 150 degrees geometry to two B3- atoms. There are one shorter (2.00 Å) and one longer (2.19 Å) Ni–B bond lengths. There are five inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to six Ni+1.10+ and one B3- atom. The B–B bond length is 1.71 Å. In the second B3- site, B3- is bonded in a 8-coordinate geometry to one Yb2+, six Ni+1.10+, and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Yb2+, six Ni+1.10+, and one B3- atom. The B–B bond length is 1.89 Å. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to seven Ni+1.10+ atoms. In the fifth B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Yb2+, six Ni+1.10+, and one B3- atom.
DOI: 10.17188/1727106
title: Materials Data on SmCrGeO5 by Materials Project

description: SmCrGeO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.56 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent GeO5 square pyramids and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. Ge4+ is bonded to five O2- atoms to form distorted GeO5 square pyramids that share corners with four equivalent CrO6 octahedra and an edgeedge with one GeO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ge–O bond distances ranging from 1.77–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+, one Cr3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr3+ and one Ge4+ atom. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing OSm2Cr2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1727107
title: Materials Data on Sr(SbRu)2 by Materials Project

description: Sr(RuSb)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent Sb3- atoms. All Sr–Sb bond lengths are 3.54 Å. Ru2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing RuSb4 tetrahedra. All Ru–Sb bond lengths are 2.60 Å. Sb3- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four equivalent Ru2+, and one Sb3- atom. The Sb–Sb bond length is 3.12 Å.
DOI: 10.17188/1727108
title: Materials Data on Li6Mn(OF)3 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: 10.17188/1727109
title: Materials Data on GaNiPt2 by Materials Project

description: Pt2NiGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pt2NiGa ribbons oriented in the (1, 0, 0) direction. Pt2- is bonded in a linear geometry to one Ni1+ and one Ga3+ atom. The Pt–Ni bond length is 2.30 Å. The Pt–Ga bond length is 2.31 Å. Ni1+ is bonded in a linear geometry to two equivalent Pt2- atoms. Ga3+ is bonded in a linear geometry to two equivalent Pt2- atoms.
DOI: 10.17188/1727111
title: Materials Data on GaCoPH18C9NCl2O3 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: 10.17188/1727112
title: Materials Data on Nd4FeSn8 by Materials Project

description: Nd4FeSn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four 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 3.27–3.55 Å. In the second 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 3.25–3.40 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to four equivalent Fe and ten Sn atoms. All Nd–Fe bond lengths are 3.55 Å. There are a spread of Nd–Sn bond distances ranging from 3.36–3.74 Å. In the fourth 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 3.27–3.55 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Nd and five Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.51–2.55 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six Nd, one Fe, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Nd and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.06 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Nd and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Nd and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to four Nd, two equivalent Fe, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.21 Å. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Nd and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.21 Å. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to four Nd, two equivalent Fe, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four Nd and four equivalent Sn atoms.
DOI: 10.17188/1727113
title: Materials Data on HoZnPd2 by Materials Project

description: HoPd2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ho–Pd bond lengths are 2.86 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Zn atoms. All Pd–Zn bond lengths are 2.86 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1727114
title: Materials Data on LuBiPd by Materials Project

description: LuPdBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded to four equivalent Pd and six equivalent Bi atoms to form a mixture of distorted face and corner-sharing LuBi6Pd4 tetrahedra. All Lu–Pd bond lengths are 2.88 Å. All Lu–Bi bond lengths are 3.33 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.88 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Pd atoms.
DOI: 10.17188/1727115
title: Materials Data on LiV2P2H5O11 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: 10.17188/1727116
title: Materials Data on Cu2N by Materials Project

description: Cu2N crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.88 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 2.07 Å. N3- is bonded to six Cu+1.50+ atoms to form a mixture of corner and edge-sharing NCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1727117
title: Materials Data on Ca2PbAu by Materials Project

description: Ca2AuPb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Pb atoms. All Ca–Au bond lengths are 3.28 Å. All Ca–Pb bond lengths are 3.28 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Pb is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1727118
title: Materials Data on Al2ZnS4 by Materials Project

description: ZnAl2S4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ZnAl2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent AlS4 tetrahedra and edges with six equivalent ZnS6 octahedra. All Zn–S bond lengths are 2.51 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent ZnS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.18 Å) and three longer (2.34 Å) Al–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlZn3 trigonal pyramids.
DOI: 10.17188/1727119
title: Materials Data on LiFeF3 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: 10.17188/1727121
title: Materials Data on CaVP2O7 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: 10.17188/1727123
title: Materials Data on Li4Cr3GaO8 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: 10.17188/1727124
title: Materials Data on LiVF4 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: 10.17188/1727125
title: Materials Data on NaZnMoO5 by Materials Project

description: NaMoZnO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.78 Å. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent MoO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.30 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Mo, and one Zn atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Mo, and one Zn atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to one Na and two equivalent Zn atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Mo, and two equivalent Zn atoms.
DOI: 10.17188/1727126
title: Materials Data on Ta4Mn2Zn3O16 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: 10.17188/1727127
title: Materials Data on KCr3H6(SO7)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: 10.17188/1727129
title: Materials Data on V3O7F 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: 10.17188/1727131
title: Materials Data on Eu2Mg by Materials Project

description: MgEu2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 9-coordinate geometry to two equivalent Mg and seven Eu atoms. Both Mg–Mg bond lengths are 3.15 Å. There are a spread of Mg–Eu bond distances ranging from 3.50–3.79 Å. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to two equivalent Mg and ten Eu atoms to form a mixture of distorted edge, face, and corner-sharing EuEu10Mg2 cuboctahedra. There are a spread of Eu–Eu bond distances ranging from 3.86–3.97 Å. In the second Eu site, Eu is bonded in a 4-coordinate geometry to five equivalent Mg and eight Eu atoms. There are one shorter (3.76 Å) and two longer (3.92 Å) Eu–Eu bond lengths.
DOI: 10.17188/1727132
title: Materials Data on Ta2Se8Br by Materials Project

description: Ta2Se8Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to eight Se1- atoms to form face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.57–2.80 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded to seven Se1- and one Br1- atom to form distorted face-sharing TaSe7Br hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.61–2.74 Å. The Ta–Br bond length is 2.66 Å. In the third Ta+4.50+ site, Ta+4.50+ is bonded to eight Se1- atoms to form face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.59–2.77 Å. In the fourth Ta+4.50+ site, Ta+4.50+ is bonded to eight Se1- atoms to form face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.60–2.74 Å. There are sixteen inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the fourth Se1- site, Se1- is bonded in a 1-coordinate geometry to one Ta+4.50+ atom. In the fifth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ and one Se1- atom. The Se–Se bond length is 2.39 Å. In the sixth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ and one Se1- atom. The Se–Se bond length is 2.40 Å. In the seventh Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the eighth Se1- site, Se1- is bonded in a 1-coordinate geometry to two Ta+4.50+, one Se1-, and one Br1- atom. The Se–Br bond length is 3.16 Å. In the ninth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the tenth Se1- site, Se1- is bonded in a 3-coordinate geometry to two Ta+4.50+ and one Br1- atom. The Se–Br bond length is 3.12 Å. In the eleventh Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+, one Se1-, and one Br1- atom. The Se–Se bond length is 2.41 Å. The Se–Br bond length is 3.10 Å. In the twelfth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the thirteenth Se1- site, Se1- is bonded in a 1-coordinate geometry to two Ta+4.50+, one Se1-, and one Br1- atom. The Se–Br bond length is 3.13 Å. In the fourteenth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ and one Se1- atom. In the fifteenth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the sixteenth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Ta+4.50+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Se1- atoms.
DOI: 10.17188/1727133
title: Materials Data on K3ReMoO8 by Materials Project

description: K3MoReO8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.21 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.25 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.77 Å) and three longer (2.93 Å) K–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.80 Å. Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.75 Å) and three longer (1.76 Å) Re–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Re7+ atom.