cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc24bybs
title: CCDC 1976725: Experimental Crystal Structure Determination

description: Related Article: Asena Çiftlik, Tuğçe Günay Semerci, Onur Şahin, Fatih Semerci|2021|Cryst.Growth Des.|21|3364|doi:10.1021/acs.cgd.1c00152
DOI: 10.5517/ccdc.csd.cc24byct
title: CCDC 1976726: Experimental Crystal Structure Determination

description: Related Article: Asena Çiftlik, Tuğçe Günay Semerci, Onur Şahin, Fatih Semerci|2021|Cryst.Growth Des.|21|3364|doi:10.1021/acs.cgd.1c00152
DOI: 10.5517/ccdc.csd.cc24bydv
title: CCDC 1976727: Experimental Crystal Structure Determination

description: Related Article: Asena Çiftlik, Tuğçe Günay Semerci, Onur Şahin, Fatih Semerci|2021|Cryst.Growth Des.|21|3364|doi:10.1021/acs.cgd.1c00152
DOI: 10.5517/ccdc.csd.cc24byfw
title: CCDC 1976728: Experimental Crystal Structure Determination

description: Related Article: Asena Çiftlik, Tuğçe Günay Semerci, Onur Şahin, Fatih Semerci|2021|Cryst.Growth Des.|21|3364|doi:10.1021/acs.cgd.1c00152
DOI: 10.5517/ccdc.csd.cc25zqpl
title: CCDC 2025530: Experimental Crystal Structure Determination

description: Related Article: Kevin Bläsing, Rene Labbow, Axel Schulz, Alexander Villinger|2021|Angew.Chem.,Int.Ed.|60|13798|doi:10.1002/anie.202104733
DOI: 10.17188/1728022
title: Materials Data on Li3V3CoO8 by Materials Project

description: (LiVO2)3Lix0CoO2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one cobalt dihydroxide molecule and three LiVO2 ribbons oriented in the (1, 1, 1) direction. In each LiVO2 ribbon, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.62 Å. V+3.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both V–O bond lengths are 1.42 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V+3.67+ atom.
DOI: 10.17188/1728023
title: Materials Data on CoF3 by Materials Project

description: CoF3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Co–F bond distances ranging from 1.88–1.99 Å. In the second Co3+ site, Co3+ is bonded to six F1- atoms to form distorted corner-sharing CoF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Co–F bond distances ranging from 1.88–2.00 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Co3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Co3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Co3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Co3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Co3+ atoms.
DOI: 10.17188/1728024
title: Materials Data on SrCa7Mn6Al2O22 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: 10.17188/1728025
title: Materials Data on UHg(MoO4)4 by Materials Project

description: UHg(MoO4)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent HgO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.43 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.49 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.48 Å. Hg2+ is bonded to seven O2- atoms to form HgO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Hg–O bond distances ranging from 2.36–2.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one Hg2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mo6+ and one Hg2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Hg2+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Mo6+ atom.
DOI: 10.17188/1728026
title: Materials Data on DyCdCu by Materials Project

description: DyCuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Cu and six equivalent Cd atoms. There are four shorter (2.99 Å) and one longer (3.10 Å) Dy–Cu bond lengths. There are two shorter (3.19 Å) and four longer (3.34 Å) Dy–Cd bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Cd atoms. All Cu–Cd bond lengths are 2.72 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Cd atoms. All Cu–Cd bond lengths are 2.87 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Dy and four Cu atoms.
DOI: 10.17188/1728027
title: Materials Data on Li2Ti3FeO8 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: 10.17188/1728028
title: Materials Data on Zn3(FeN2)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: 10.17188/1728029
title: Materials Data on MgAl by Materials Project

description: MgAl is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Al atoms to form MgMg4Al8 cuboctahedra that share corners with twelve equivalent MgMg4Al8 cuboctahedra, edges with eight equivalent MgMg4Al8 cuboctahedra, edges with sixteen equivalent AlMg8Al4 cuboctahedra, faces with eight equivalent AlMg8Al4 cuboctahedra, and faces with ten equivalent MgMg4Al8 cuboctahedra. All Mg–Mg bond lengths are 3.01 Å. All Mg–Al bond lengths are 3.00 Å. Al is bonded to eight equivalent Mg and four equivalent Al atoms to form distorted AlMg8Al4 cuboctahedra that share corners with twelve equivalent AlMg8Al4 cuboctahedra, edges with eight equivalent AlMg8Al4 cuboctahedra, edges with sixteen equivalent MgMg4Al8 cuboctahedra, faces with eight equivalent MgMg4Al8 cuboctahedra, and faces with ten equivalent AlMg8Al4 cuboctahedra. All Al–Al bond lengths are 3.01 Å.
DOI: 10.17188/1728030
title: Materials Data on Sr4Y2(Fe2O5)3 by Materials Project

description: Sr4Y2(Fe2O5)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–3.17 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.52 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe+2.67+ atoms. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Fe+2.67+ atoms to form distorted corner-sharing OY2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe+2.67+ atoms to form distorted face-sharing OSr4Fe2 octahedra. In the sixth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe+2.67+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1728033
title: Materials Data on ZnNi4 by Materials Project

description: Ni4Zn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ni sites. In the first Ni site, Ni is bonded to nine Ni and three equivalent Zn atoms to form NiZn3Ni9 cuboctahedra that share corners with twelve NiZn3Ni9 cuboctahedra, edges with six equivalent ZnZn6Ni6 cuboctahedra, edges with eighteen NiZn3Ni9 cuboctahedra, faces with six equivalent ZnZn6Ni6 cuboctahedra, and faces with twelve NiZn3Ni9 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.53 Å) Ni–Ni bond lengths. All Ni–Zn bond lengths are 2.53 Å. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent ZnZn6Ni6 cuboctahedra, corners with nine NiZn3Ni9 cuboctahedra, edges with three equivalent ZnZn6Ni6 cuboctahedra, edges with twenty-one NiZn3Ni9 cuboctahedra, and faces with eighteen NiZn3Ni9 cuboctahedra. There are three shorter (2.47 Å) and six longer (2.53 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent ZnZn6Ni6 cuboctahedra, corners with nine NiZn3Ni9 cuboctahedra, edges with three equivalent ZnZn6Ni6 cuboctahedra, edges with twenty-one NiZn3Ni9 cuboctahedra, and faces with eighteen NiZn3Ni9 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.53 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent ZnZn6Ni6 cuboctahedra, corners with nine NiNi12 cuboctahedra, edges with three equivalent ZnZn6Ni6 cuboctahedra, edges with twenty-one NiNi12 cuboctahedra, and faces with eighteen NiNi12 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.53 Å. In the fifth Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent ZnZn6Ni6 cuboctahedra, corners with nine NiNi12 cuboctahedra, edges with three equivalent ZnZn6Ni6 cuboctahedra, edges with twenty-one NiNi12 cuboctahedra, and faces with eighteen NiNi12 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.53 Å) Ni–Ni bond lengths. Zn is bonded to six equivalent Ni and six equivalent Zn atoms to form ZnZn6Ni6 cuboctahedra that share corners with six NiNi12 cuboctahedra, corners with six equivalent ZnZn6Ni6 cuboctahedra, edges with six equivalent ZnZn6Ni6 cuboctahedra, edges with eighteen NiNi12 cuboctahedra, faces with six equivalent ZnZn6Ni6 cuboctahedra, and faces with twelve equivalent NiZn3Ni9 cuboctahedra. All Zn–Zn bond lengths are 2.53 Å.
DOI: 10.17188/1728034
title: Materials Data on Co6O5F7 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: 10.17188/1728035
title: Materials Data on Na4Ca2SiP4 by Materials Project

description: Na4Ca2SiP4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one Si4- and five P1- atoms. The Na–Si bond length is 3.19 Å. There are a spread of Na–P bond distances ranging from 2.95–3.27 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four P1- atoms. There are a spread of Na–P bond distances ranging from 2.85–3.06 Å. In the third Na1+ site, Na1+ is bonded to four P1- atoms to form distorted NaP4 trigonal pyramids that share corners with two equivalent SiNaCaP4 tetrahedra, corners with four equivalent NaP4 tetrahedra, corners with two equivalent NaP4 trigonal pyramids, and an edgeedge with one SiNaCaP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.85–2.98 Å. In the fourth Na1+ site, Na1+ is bonded to four P1- atoms to form distorted NaP4 tetrahedra that share corners with two equivalent SiNaCaP4 tetrahedra, corners with four equivalent NaP4 trigonal pyramids, and an edgeedge with one SiNaCaP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.91–3.06 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five P1- atoms. There are a spread of Ca–P bond distances ranging from 2.92–3.06 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ca–Si bond length is 3.14 Å. There are a spread of Ca–P bond distances ranging from 2.91–3.33 Å. Si4- is bonded to one Na1+, one Ca2+, and four P1- atoms to form distorted SiNaCaP4 tetrahedra that share corners with two equivalent NaP4 tetrahedra, corners with two equivalent NaP4 trigonal pyramids, an edgeedge with one NaP4 tetrahedra, and an edgeedge with one NaP4 trigonal pyramid. There are a spread of Si–P bond distances ranging from 2.27–2.31 Å. There are four inequivalent P1- sites. In the first P1- site, P1- is bonded in a 8-coordinate geometry to five Na1+, two equivalent Ca2+, and one Si4- atom. In the second P1- site, P1- is bonded in a 7-coordinate geometry to four Na1+, three Ca2+, and one Si4- atom. In the third P1- site, P1- is bonded in a 8-coordinate geometry to four Na1+, three Ca2+, and one Si4- atom. In the fourth P1- site, P1- is bonded in a 8-coordinate geometry to four Na1+, three Ca2+, and one Si4- atom.
DOI: 10.17188/1728036
title: Materials Data on K3MoHS4O by Materials Project

description: K3MoHS4O crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to one H1+, seven S2-, and one O2- atom. The K–H bond length is 3.00 Å. There are a spread of K–S bond distances ranging from 3.28–3.79 Å. The K–O bond length is 2.86 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+, six S2-, and one O2- atom. The K–H bond length is 3.01 Å. There are a spread of K–S bond distances ranging from 3.23–3.49 Å. The K–O bond length is 2.78 Å. Mo6+ is bonded in a tetrahedral geometry to three S2- and one O2- atom. There are one shorter (2.22 Å) and two longer (2.23 Å) Mo–S bond lengths. The Mo–O bond length is 1.77 Å. H1+ is bonded in a single-bond geometry to three K1+ and one S2- atom. The H–S bond length is 1.35 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Mo6+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to six K1+ and one H1+ atom. O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom.
DOI: 10.17188/1728037
title: Materials Data on Na2TeS3 by Materials Project

description: Na2TeS3 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 to six S2- atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–S bond distances ranging from 2.89–3.35 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Na–S bond distances ranging from 2.92–3.02 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Te–S bond distances ranging from 2.37–2.40 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Te4+ atom. In the second S2- site, S2- is bonded to four Na1+ and one Te4+ atom to form distorted SNa4Te square pyramids that share a cornercorner with one SNa5Te octahedra, corners with four equivalent SNa4Te square pyramids, and edges with five equivalent SNa5Te octahedra. The corner-sharing octahedral tilt angles are 12°. In the third S2- site, S2- is bonded to five Na1+ and one Te4+ atom to form SNa5Te octahedra that share corners with four equivalent SNa5Te octahedra, a cornercorner with one SNa4Te square pyramid, edges with two equivalent SNa5Te octahedra, and edges with five equivalent SNa4Te square pyramids. The corner-sharing octahedra tilt angles range from 3–10°.
DOI: 10.17188/1728038
title: Materials Data on Y2CuAu by Materials Project

description: Y2AuCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Cu atoms. All Y–Au bond lengths are 3.07 Å. All Y–Cu bond lengths are 3.07 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Y atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1728040
title: Materials Data on Mg2MnGe2 by Materials Project

description: (MgGe)2Mn crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one manganese molecule and two MgGe clusters. In each MgGe cluster, Mg is bonded in a single-bond geometry to one Ge atom. The Mg–Ge bond length is 2.58 Å. Ge is bonded in a single-bond geometry to one Mg atom.
DOI: 10.17188/1728041
title: Materials Data on NaTlSe2 by Materials Project

description: NaTlSe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All Na–Se bond lengths are 3.37 Å. Tl3+ is bonded to four equivalent Se2- atoms to form edge-sharing TlSe4 tetrahedra. All Tl–Se bond lengths are 2.72 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent Tl3+ atoms.
DOI: 10.17188/1728042
title: Materials Data on ErScGe by Materials Project

description: ErScGe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to two equivalent Sc and five Ge atoms. There are one shorter (3.03 Å) and one longer (3.26 Å) Er–Sc bond lengths. There are a spread of Er–Ge bond distances ranging from 2.79–3.26 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to two equivalent Sc and five Ge atoms. Both Er–Sc bond lengths are 3.05 Å. There are a spread of Er–Ge bond distances ranging from 2.85–3.19 Å. In the third Er site, Er is bonded in a 7-coordinate geometry to two equivalent Sc and five Ge atoms. Both Er–Sc bond lengths are 3.22 Å. There are a spread of Er–Ge bond distances ranging from 2.80–3.26 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 3.02–3.26 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to two equivalent Sc and four Ge atoms. There are one shorter (3.19 Å) and one longer (3.27 Å) Sc–Sc bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.95–3.25 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five Er, four equivalent Sc, and four Ge atoms. There are two shorter (3.56 Å) and two longer (3.59 Å) Sc–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Er and two equivalent Sc atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Er and four equivalent Sc atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Er and six Sc atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Er and four equivalent Sc atoms.
DOI: 10.17188/1728043
title: Materials Data on NiH12SO9 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