cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710626
title: Materials Data on Li15Cr2O12 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: 10.17188/1710627
title: Materials Data on MnZnP2O7 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: 10.17188/1710628
title: Materials Data on Co2OF3 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: 10.17188/1710629
title: Materials Data on NaPr3Mn4O12 by Materials Project

description: NaPr3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.02 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.77 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.74 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.62 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, and two Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, and two Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Pr3+, and two equivalent Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Pr3+, and two equivalent Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Mn+3.50+ atoms.
DOI: 10.17188/1710630
title: Materials Data on K4Sb2Se2(O3F2)3 by Materials Project

description: K4Sb2Se2(O3F2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 2.89–3.07 Å. There are a spread of K–F bond distances ranging from 2.70–2.80 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to four O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 2.76–3.34 Å. There are a spread of K–F bond distances ranging from 2.80–3.09 Å. Sb5+ is bonded to two O2- and three F1- atoms to form distorted SbO2F3 square pyramids that share corners with two SeO4 tetrahedra. There are one shorter (2.43 Å) and one longer (2.46 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 1.99–2.03 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent SbO2F3 square pyramids. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se5+ site, Se5+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent SbO2F3 square pyramids. There is two shorter (1.67 Å) and two longer (1.70 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sb5+, and one Se5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb5+, and one Se5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Se5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb5+ atom.
DOI: 10.17188/1710631
title: Materials Data on BaClO3 by Materials Project

description: BaO3Cl crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of two BaO3Cl sheets oriented in the (0, 0, 1) direction. Ba is bonded in a 8-coordinate geometry to four equivalent O and four equivalent Cl atoms. All Ba–O bond lengths are 2.68 Å. All Ba–Cl bond lengths are 3.08 Å. There are two inequivalent O sites. In the first O site, O is bonded in a square co-planar geometry to four equivalent O atoms. All O–O bond lengths are 1.91 Å. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba and two equivalent O atoms. Cl is bonded in a 4-coordinate geometry to four equivalent Ba atoms.
DOI: 10.17188/1710632
title: Materials Data on ZrInCo2 by Materials Project

description: Co2ZrIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Co and six equivalent In atoms. All Zr–Co bond lengths are 2.72 Å. All Zr–In bond lengths are 3.14 Å. Co is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent In atoms. All Co–In bond lengths are 2.72 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Zr and eight equivalent Co atoms.
DOI: 10.17188/1710633
title: Materials Data on NbAlNi by Materials Project

description: NiAlNb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, five Ni, and seven Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.96–3.18 Å. There are three shorter (2.78 Å) and two longer (2.97 Å) Nb–Ni bond lengths. There are a spread of Nb–Al bond distances ranging from 2.90–2.97 Å. In the second Nb site, Nb is bonded in a 7-coordinate geometry to four Nb, seven Ni, and five Al atoms. The Nb–Nb bond length is 2.86 Å. There are a spread of Nb–Ni bond distances ranging from 2.82–2.97 Å. There are a spread of Nb–Al bond distances ranging from 2.84–2.94 Å. In the third Nb site, Nb is bonded in a 7-coordinate geometry to four Nb, seven Ni, and five Al atoms. There are one shorter (2.96 Å) and two longer (3.06 Å) Nb–Nb bond lengths. There are a spread of Nb–Ni bond distances ranging from 2.82–2.97 Å. There are a spread of Nb–Al bond distances ranging from 2.84–2.94 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, five Ni, and seven Al atoms. There are three shorter (2.78 Å) and two longer (2.97 Å) Nb–Ni bond lengths. There are a spread of Nb–Al bond distances ranging from 2.90–2.97 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Nb and six Al atoms to form distorted NiNb6Al6 cuboctahedra that share corners with fourteen NiNb6Al6 cuboctahedra, edges with six NiNb6Al6 cuboctahedra, and faces with four equivalent NiNb6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.42–2.51 Å. In the second Ni site, Ni is bonded to six Nb, four Ni, and two equivalent Al atoms to form distorted NiNb6Al2Ni4 cuboctahedra that share corners with eight NiNb6Al6 cuboctahedra, edges with two equivalent NiNb6Al2Ni4 cuboctahedra, and faces with ten NiNb6Al6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.62 Å. Both Ni–Al bond lengths are 2.40 Å. In the third Ni site, Ni is bonded to six Nb, four equivalent Ni, and two equivalent Al atoms to form distorted NiNb6Al2Ni4 cuboctahedra that share corners with six NiNb6Al6 cuboctahedra, edges with six NiNb6Al6 cuboctahedra, and faces with eight equivalent NiNb6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.43 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to six Nb, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.61 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Nb, two equivalent Ni, and four Al atoms. There are one shorter (2.43 Å) and one longer (2.59 Å) Al–Al bond lengths.
DOI: 10.17188/1710635
title: Materials Data on Li5Fe2P2(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: 10.17188/1710636
title: Materials Data on Er6Al2Ge7 by Materials Project

description: Er6Al2Ge7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Er–Ge bond distances ranging from 3.01–3.58 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to two equivalent Al and seven Ge atoms. Both Er–Al bond lengths are 3.19 Å. There are a spread of Er–Ge bond distances ranging from 2.99–3.60 Å. In the third Er site, Er is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Er–Al bond lengths are 3.19 Å. There are a spread of Er–Ge bond distances ranging from 3.00–3.04 Å. Al is bonded in a 4-coordinate geometry to four Er and four Ge atoms. There are two shorter (2.68 Å) and two longer (2.70 Å) Al–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er and three Ge atoms. There are one shorter (2.57 Å) and two longer (2.75 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Al, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the fourth Ge site, Ge is bonded to eight Er and four equivalent Ge atoms to form a mixture of distorted edge and face-sharing GeEr8Ge4 cuboctahedra.
DOI: 10.17188/1710637
title: Materials Data on SiH8C4F3 by Materials Project

description: SiC4H8F3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two (trifluoromethyl)trimethylsilane molecules. Si4+ is bonded in a tetrahedral geometry to four C+2.25- atoms. There are a spread of Si–C bond distances ranging from 1.84–1.95 Å. There are four inequivalent C+2.25- sites. In the first C+2.25- site, C+2.25- is bonded in a trigonal planar geometry to one Si4+ and two H1+ atoms. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C+2.25- site, C+2.25- is bonded to one Si4+ and three F1- atoms to form distorted corner-sharing CSiF3 tetrahedra. There is two shorter (1.38 Å) and one longer (1.39 Å) C–F bond length. In the third C+2.25- site, C+2.25- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C+2.25- site, C+2.25- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.25- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+2.25- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+2.25- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+2.25- atom.
DOI: 10.17188/1710638
title: Materials Data on Na2Co3O4 by Materials Project

description: Na2Co3O4 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.83 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.94–2.02 Å. In the second Co2+ site, Co2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three Co2+ atoms to form a mixture of distorted face, edge, and corner-sharing ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 32–75°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Co2+ atoms.
DOI: 10.17188/1710639
title: Materials Data on SmYB12 by Materials Project

description: SmYB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to twenty-four B+0.50- atoms. All Sm–B bond lengths are 3.02 Å. Y3+ is bonded in a 1-coordinate geometry to twenty-four B+0.50- atoms. All Y–B bond lengths are 3.02 Å. There are three inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Sm3+, two equivalent Y3+, and five B+0.50- atoms. There is one shorter (1.64 Å) and four longer (1.75 Å) B–B bond length. In the second B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four equivalent Y3+ and five B+0.50- atoms. The B–B bond length is 1.63 Å. In the third B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four equivalent Sm3+ and five B+0.50- atoms. The B–B bond length is 1.64 Å.
DOI: 10.17188/1710640
title: Materials Data on Er3RuI3 by Materials Project

description: Er3RuI3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to two equivalent Ru and four I atoms. Both Er–Ru bond lengths are 2.77 Å. There are a spread of Er–I bond distances ranging from 3.26–3.46 Å. In the second Er site, Er is bonded to three equivalent Ru and three I atoms to form distorted edge-sharing ErRu3I3 octahedra. There are two shorter (2.71 Å) and one longer (2.74 Å) Er–Ru bond lengths. There are one shorter (3.23 Å) and two longer (3.37 Å) Er–I bond lengths. In the third Er site, Er is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Er–Ru bond length is 2.68 Å. There are a spread of Er–I bond distances ranging from 3.09–3.60 Å. Ru is bonded to six Er atoms to form distorted edge-sharing RuEr6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to five Er atoms. In the second I site, I is bonded in a 4-coordinate geometry to four Er atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Er atoms.
DOI: 10.17188/1710641
title: Materials Data on Y2TiGe2 by Materials Project

description: Ti(YGe)2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one titanium molecule and two YGe clusters. In each YGe cluster, Y is bonded in a single-bond geometry to one Ge atom. The Y–Ge bond length is 2.58 Å. Ge is bonded in a single-bond geometry to one Y atom.
DOI: 10.17188/1710642
title: Materials Data on Cu3As4(OF)6 by Materials Project

description: Cu3As4(OF)6 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Cu2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form corner-sharing CuO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–O bond lengths are 2.08 Å. All Cu–F bond lengths are 2.02 Å. As3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All As–O bond lengths are 1.85 Å. O2- is bonded in a trigonal planar geometry to one Cu2+ and two equivalent As3+ atoms. F1- is bonded in a linear geometry to two equivalent Cu2+ atoms.
DOI: 10.17188/1710643
title: Materials Data on BeP2 by Materials Project

description: BeP2 crystallizes in the orthorhombic Imma space group. The structure is two-dimensional and consists of two BeP2 sheets oriented in the (0, 0, 1) direction. Be2+ is bonded in a bent 120 degrees geometry to two equivalent P1- atoms. Both Be–P bond lengths are 2.20 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a distorted bent 120 degrees geometry to two equivalent Be2+ and two equivalent P1- atoms. Both P–P bond lengths are 2.22 Å. In the second P1- site, P1- is bonded to four P1- atoms to form corner-sharing PP4 tetrahedra. Both P–P bond lengths are 2.22 Å.
DOI: 10.17188/1710644
title: Materials Data on Sr2LiGe3 by Materials Project

description: LiSr2Ge3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to six Sr and three Ge atoms. There are four shorter (3.43 Å) and two longer (3.46 Å) Li–Sr bond lengths. All Li–Ge bond lengths are 2.53 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to two equivalent Li and ten Ge atoms to form a mixture of distorted edge and face-sharing SrLi2Ge10 cuboctahedra. There are a spread of Sr–Ge bond distances ranging from 3.37–3.46 Å. In the second Sr site, Sr is bonded to four equivalent Li and eight Ge atoms to form a mixture of distorted edge and face-sharing SrLi4Ge8 cuboctahedra. There are four shorter (3.42 Å) and four longer (3.43 Å) Sr–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Sr atoms. In the second Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Sr atoms.
DOI: 10.17188/1710645
title: Materials Data on W5O12F 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: 10.17188/1710646
title: Materials Data on Co(CO3)2 by Materials Project

description: CoO4Co(CO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CoO4 clusters and one Co(CO2)4 sheet oriented in the (1, 0, 0) direction. In each CoO4 cluster, Co4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.74 Å) and two longer (1.75 Å) Co–O bond length. O2- is bonded in a single-bond geometry to one Co4+ atom. In the Co(CO2)4 sheet, Co4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.12–2.24 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. Both C–O bond lengths are 1.17 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.18 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1710647
title: Materials Data on Li(WO2)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