cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676906
title: Materials Data on Ce(BOs)4 by Materials Project

description: CeOs4B4 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight equivalent Os+0.75- atoms. There are four shorter (3.20 Å) and four longer (3.22 Å) Ce–Os bond lengths. Os+0.75- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and four equivalent B atoms. There are a spread of Os–B bond distances ranging from 2.13–2.19 Å. B is bonded in a 5-coordinate geometry to four equivalent Os+0.75- and one B atom. The B–B bond length is 1.79 Å.
DOI: 10.17188/1676907
title: Materials Data on H19C6S2(NO2)5 by Materials Project

description: C6N3H18S2O4H(NO3)2 is beta Sn-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 204575-95-1 molecules and two [bis[(trimethylaminio)sulfonyl]amine]ide molecules.
DOI: 10.17188/1676909
title: Materials Data on Lu3Ge4 by Materials Project

description: Lu3Ge4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.95–3.05 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.84–3.15 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Lu and three Ge atoms. There are one shorter (2.62 Å) and two longer (2.82 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Lu and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Lu and four equivalent Ge atoms.
DOI: 10.17188/1676910
title: Materials Data on H6CNF by Materials Project

description: CNH6F is gamma nitrogen structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four CNH6F clusters. C2- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to one C2- and three H1+ atoms. There is two shorter (1.04 Å) and one longer (1.08 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one N3- and one F1- atom. The H–F bond length is 1.53 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. F1- is bonded in a single-bond geometry to one H1+ atom.
DOI: 10.17188/1676911
title: Materials Data on Na5LiFe2P2(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: 10.17188/1676913
title: Materials Data on Na6V2B4PO16 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: 10.17188/1676914
title: Materials Data on BaMnO3 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: 10.17188/1676915
title: Materials Data on Be2CoRh by Materials Project

description: Be2RhCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2RhCo ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Rh and one Co atom. The Be–Rh bond length is 2.05 Å. The Be–Co bond length is 2.16 Å. Rh is bonded in a linear geometry to two equivalent Be atoms. Co is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1676916
title: Materials Data on Rb2PrAgCl6 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: 10.17188/1676917
title: Materials Data on Al2P2NO8 by Materials Project

description: (AlPO4)4N2 is quartz (alpha)-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight ammonia molecules and one AlPO4 framework. In the AlPO4 framework, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+4.50+ atom.
DOI: 10.17188/1676918
title: Materials Data on MnNO5 by Materials Project

description: MnO5N crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four MnO5N ribbons oriented in the (0, 1, 0) direction. Mn7+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.06 Å. N3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn7+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Mn7+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N3+ atom.
DOI: 10.17188/1676919
title: Materials Data on MgZn2 by Materials Project

description: MgZn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to seven Zn atoms to form a mixture of distorted edge and face-sharing MgZn7 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.86–2.96 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Mg and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.69–3.13 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Mg and eight Zn atoms. There are one shorter (2.63 Å) and two longer (2.94 Å) Zn–Zn bond lengths.
DOI: 10.17188/1676920
title: Materials Data on Sm2Ga2Fe12Co3C by Materials Project

description: Sm2Fe12Co3Ga2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to ten Fe, one Ga, and one C atom. There are a spread of Sm–Fe bond distances ranging from 2.98–3.26 Å. The Sm–Ga bond length is 3.07 Å. The Sm–C bond length is 2.54 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to four Fe, two equivalent Co, one Ga, and one C atom. There are two shorter (2.53 Å) and two longer (2.60 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.48 Å. The Fe–Ga bond length is 2.62 Å. The Fe–C bond length is 1.93 Å. In the second Fe site, Fe is bonded to three equivalent Sm, six Fe, two Co, and one Ga atom to form distorted FeSm3GaFe6Co2 cuboctahedra that share a cornercorner with one CoGa2Fe8 cuboctahedra, corners with seven equivalent FeSm3GaFe6Co2 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with three equivalent FeSm3GaFe6Co2 cuboctahedra, a faceface with one CoGa2Fe8 cuboctahedra, faces with four equivalent FeSm3GaFe6Co2 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–72°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.66 Å. Both Fe–Co bond lengths are 2.46 Å. The Fe–Ga bond length is 2.62 Å. In the third Fe site, Fe is bonded in a single-bond geometry to four Fe, two equivalent Co, two equivalent Ga, and one C atom. Both Fe–Fe bond lengths are 2.48 Å. Both Fe–Co bond lengths are 2.46 Å. Both Fe–Ga bond lengths are 2.80 Å. The Fe–C bond length is 1.83 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, six Fe, two Co, and two equivalent Ga atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.44 Å) and one longer (2.47 Å) Fe–Co bond lengths. There are one shorter (2.81 Å) and one longer (2.84 Å) Fe–Ga bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to eight Fe and two equivalent Ga atoms to form distorted CoGa2Fe8 cuboctahedra that share corners with four equivalent FeSm3GaFe6Co2 cuboctahedra and faces with four equivalent FeSm3GaFe6Co2 cuboctahedra. Both Co–Ga bond lengths are 2.59 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Fe and two equivalent Ga atoms. Both Co–Ga bond lengths are 2.60 Å. Ga is bonded in a 8-coordinate geometry to one Sm, nine Fe, three Co, and one Ga atom. The Ga–Ga bond length is 2.60 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with eight equivalent FeSm3GaFe6Co2 cuboctahedra and faces with four equivalent FeSm3GaFe6Co2 cuboctahedra.
DOI: 10.17188/1676921
title: Materials Data on Sm3Sn13Ru4 by Materials Project

description: Sm3Ru4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Sn atoms. All Sm–Ru bond lengths are 3.47 Å. There are four shorter (3.43 Å) and eight longer (3.47 Å) Sm–Sn bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Sn atoms. All Ru–Sn bond lengths are 2.68 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Sm, two equivalent Ru, and one Sn atom. The Sn–Sn bond length is 3.36 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1676924
title: Materials Data on LiMn3(OF3)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: 10.17188/1676925
title: Materials Data on Li2IO6 by Materials Project

description: Li2O6I crystallizes in the hexagonal P6_1 space group. The structure is two-dimensional and consists of six Li2O6I sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three equivalent IO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three equivalent IO6 octahedra. There are a spread of Li–O bond distances ranging from 2.25–2.28 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one I atom. The O–I bond length is 1.88 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one I atom. The O–I bond length is 1.88 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one I atom. The O–I bond length is 1.88 Å. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two Li and one I atom. The O–I bond length is 1.88 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two Li and one I atom. The O–I bond length is 1.89 Å. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to two Li and one I atom. The O–I bond length is 1.89 Å. I is bonded to six O atoms to form IO6 octahedra that share edges with six LiO6 octahedra.
DOI: 10.17188/1676926
title: Materials Data on DyMgSe3 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: 10.17188/1676927
title: Materials Data on DyMgSe3 by Materials Project

description: MgDySe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six Se+1.67- atoms to form MgSe6 octahedra that share corners with eight equivalent DySe4 tetrahedra and edges with three equivalent MgSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.68–2.93 Å. Dy3+ is bonded to four Se+1.67- atoms to form DySe4 tetrahedra that share corners with eight equivalent MgSe6 octahedra and an edgeedge with one DySe4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–74°. There are a spread of Dy–Se bond distances ranging from 2.72–2.74 Å. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Dy3+ atom. In the second Se+1.67- site, Se+1.67- is bonded to two equivalent Mg2+ and two equivalent Dy3+ atoms to form edge-sharing SeDy2Mg2 tetrahedra.
DOI: 10.17188/1676928
title: Materials Data on CaB2H3 by Materials Project

description: CaBHBH2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four boron dihydride molecules and four CaBH ribbons oriented in the (1, 0, 0) direction. In each CaBH ribbon, Ca is bonded in a 2-coordinate geometry to two equivalent H atoms. Both Ca–H bond lengths are 2.02 Å. B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.21 Å. H is bonded in a trigonal planar geometry to two equivalent Ca and one B atom.
DOI: 10.17188/1676931
title: Materials Data on Li9Fe23O32 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: 10.17188/1676932
title: Materials Data on Pr2MgS4 by Materials Project

description: MgPr2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four PrS6 octahedra, edges with four PrS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Mg–S bond distances ranging from 2.51–2.67 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with three equivalent PrS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six PrS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Pr–S bond distances ranging from 2.80–2.95 Å. In the second Pr3+ site, Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with three equivalent PrS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four PrS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Pr–S bond distances ranging from 2.74–3.00 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Pr3+ atoms to form a mixture of edge and corner-sharing SPr2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Pr3+ atoms to form SPr3Mg2 square pyramids that share corners with two equivalent SPr2Mg3 square pyramids and edges with five SPr3Mg2 square pyramids.
DOI: 10.17188/1676933
title: Materials Data on Na2SbAs by Materials Project

description: Na2SbAs crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent Sb1- and three equivalent As1- atoms. There are a spread of Na–Sb bond distances ranging from 3.19–3.23 Å. There are a spread of Na–As bond distances ranging from 3.23–3.31 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent Sb1- and three equivalent As1- atoms. There are one shorter (3.25 Å) and two longer (3.26 Å) Na–Sb bond lengths. There are a spread of Na–As bond distances ranging from 3.17–3.31 Å. Sb1- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent As1- atoms. There are one shorter (2.68 Å) and one longer (2.71 Å) Sb–As bond lengths. As1- is bonded to six Na1+ and two equivalent Sb1- atoms to form a mixture of distorted edge and corner-sharing AsNa6Sb2 hexagonal bipyramids.
DOI: 10.17188/1676934
title: Materials Data on Ca11(VN5)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: 10.17188/1676935
title: Materials Data on Li2MnO2F 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: 10.17188/1676936
title: Materials Data on Th5C4 by Materials Project

description: Th5C4 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Th5C4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Th sites. In the first Th site, Th is bonded to six C atoms to form a mixture of edge and corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.62 Å) and three longer (2.79 Å) Th–C bond lengths. In the second Th site, Th is bonded to six equivalent C atoms to form a mixture of edge and corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Th–C bond lengths are 2.70 Å. In the third Th site, Th is bonded in a 3-coordinate geometry to three equivalent C atoms. All Th–C bond lengths are 2.50 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Th atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second C site, C is bonded to six Th atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1676937
title: Materials Data on K2Mn2Zn4Si4O15 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: 10.17188/1676938
title: Materials Data on NaLiTm2F8 by Materials Project

description: NaLiTm2F8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.21–2.54 Å. Li1+ is bonded to six F1- atoms to form distorted corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (1.90 Å) and four longer (2.25 Å) Li–F bond lengths. Tm3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tm–F bond distances ranging from 2.18–2.43 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Tm3+ atoms. In the second F1- site, F1- is bonded to one Na1+, one Li1+, and two equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing FNaLiTm2 trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Tm3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Tm3+ atoms. In the fifth F1- site, F1- is bonded to one Na1+, one Li1+, and two equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing FNaLiTm2 trigonal pyramids.
DOI: 10.17188/1676939
title: Materials Data on La2NiO4 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