cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192503
title: Materials Data on NaSr4(SbO4)3 by Materials Project

description: Sr4NaSb3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Na–O bond distances ranging from 2.27–2.29 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.93 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.92 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Sb–O bond distances ranging from 1.92–2.11 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are two shorter (1.92 Å) and four longer (2.11 Å) Sb–O bond lengths. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Sb–O bond distances ranging from 1.92–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Sr2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Sr2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Sr2+, and one Sb5+ atom.
DOI: 10.17188/1192504
title: Materials Data on K2SmF5 by Materials Project

description: K2SmF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.94 Å. Sm3+ is bonded to seven F1- atoms to form distorted edge-sharing SmF7 pentagonal bipyramids. There are a spread of Sm–F bond distances ranging from 2.26–2.35 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Sm3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Sm3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Sm3+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Sm3+ atom.
DOI: 10.17188/1192505
title: Materials Data on Zr4Fe4Si7 by Materials Project

description: Zr4Fe4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to seven Si+2.86- atoms to form ZrSi7 pentagonal bipyramids that share corners with eight equivalent FeSi6 octahedra, corners with eight ZrSi7 pentagonal bipyramids, an edgeedge with one ZrSi7 pentagonal bipyramid, faces with four equivalent FeSi6 octahedra, and faces with six ZrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Zr–Si bond distances ranging from 2.76–2.87 Å. In the second Zr2+ site, Zr2+ is bonded to seven Si+2.86- atoms to form ZrSi7 pentagonal bipyramids that share corners with eight equivalent FeSi6 octahedra, corners with eight ZrSi7 pentagonal bipyramids, edges with three equivalent ZrSi7 pentagonal bipyramids, faces with four equivalent FeSi6 octahedra, and faces with six ZrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Si bond distances ranging from 2.79–2.86 Å. Fe3+ is bonded to six Si+2.86- atoms to form distorted FeSi6 octahedra that share corners with six equivalent FeSi6 octahedra, corners with eight ZrSi7 pentagonal bipyramids, edges with three equivalent FeSi6 octahedra, faces with two equivalent FeSi6 octahedra, and faces with four ZrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Fe–Si bond distances ranging from 2.39–2.42 Å. There are four inequivalent Si+2.86- sites. In the first Si+2.86- site, Si+2.86- is bonded in a 10-coordinate geometry to eight Zr2+ and two equivalent Si+2.86- atoms. Both Si–Si bond lengths are 2.52 Å. In the second Si+2.86- site, Si+2.86- is bonded in a 6-coordinate geometry to one Zr2+, four equivalent Fe3+, and one Si+2.86- atom. The Si–Si bond length is 2.39 Å. In the third Si+2.86- site, Si+2.86- is bonded in a 12-coordinate geometry to four Zr2+ and four equivalent Fe3+ atoms. In the fourth Si+2.86- site, Si+2.86- is bonded in a 9-coordinate geometry to five Zr2+ and four equivalent Fe3+ atoms.
DOI: 10.17188/1192506
title: Materials Data on Na2GeF6 by Materials Project

description: Na2GeF6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent GeF6 octahedra, an edgeedge with one GeF6 octahedra, and edges with three equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Na–F bond distances ranging from 2.32–2.39 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six F1- atoms to form GeF6 octahedra that share corners with twelve equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. All Ge–F bond lengths are 1.84 Å. In the second Ge4+ site, Ge4+ is bonded to six equivalent F1- atoms to form GeF6 octahedra that share edges with six equivalent NaF6 octahedra. All Ge–F bond lengths are 1.84 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ge4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ge4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one Ge4+ atom.
DOI: 10.17188/1192507
title: Materials Data on KSm(PO3)4 by Materials Project

description: KSm(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.99 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.47 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sm3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two P5+ atoms.
DOI: 10.17188/1192508
title: Materials Data on Mg2GeS4 by Materials Project

description: Mg2GeS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with four equivalent MgS6 octahedra, corners with two equivalent GeS4 tetrahedra, edges with four MgS6 octahedra, and edges with two equivalent GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Mg–S bond distances ranging from 2.59–2.64 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with eight MgS6 octahedra, corners with four equivalent GeS4 tetrahedra, edges with two equivalent MgS6 octahedra, and an edgeedge with one GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mg–S bond distances ranging from 2.58–2.67 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with six MgS6 octahedra and edges with three MgS6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are one shorter (2.21 Å) and three longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ge4+ atom. In the third S2- site, S2- is bonded to three Mg2+ and one Ge4+ atom to form distorted corner-sharing SMg3Ge trigonal pyramids.
DOI: 10.17188/1192509
title: Materials Data on PrPtF7 by Materials Project

description: PrPtF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pr–F bond distances ranging from 2.29–2.51 Å. Pt4+ is bonded in an octahedral geometry to six F1- atoms. All Pt–F bond lengths are 1.97 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Pr3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Pt4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Pt4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Pr3+ and one Pt4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Pt4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Pt4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Pt4+ atom.
DOI: 10.17188/1192510
title: Materials Data on Sr10P6SO24 by Materials Project

description: Sr10P6SO24 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Sr–S bond length is 3.05 Å. There are a spread of Sr–O bond distances ranging from 2.51–2.82 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.77 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.52 Å) and three longer (2.54 Å) Sr–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. S2- is bonded in a distorted octahedral geometry to six equivalent Sr2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom.
DOI: 10.17188/1192511
title: Materials Data on Ba3CaIr2O9 by Materials Project

description: Ba3CaIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Ba–O bond distances ranging from 2.91–3.16 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent CaO6 octahedra, and faces with six equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.19 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are four shorter (2.26 Å) and two longer (2.27 Å) Ca–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ir–O bond distances ranging from 1.94–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Ir5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ir5+ atom.
DOI: 10.17188/1192512
title: Materials Data on Tc3P by Materials Project

description: Tc3P crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Tc+1.67- sites. In the first Tc+1.67- site, Tc+1.67- is bonded in a 4-coordinate geometry to four equivalent P5+ atoms. There are three shorter (2.47 Å) and one longer (2.51 Å) Tc–P bond lengths. In the second Tc+1.67- site, Tc+1.67- is bonded in a distorted water-like geometry to two equivalent P5+ atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) Tc–P bond lengths. In the third Tc+1.67- site, Tc+1.67- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Tc–P bond lengths. P5+ is bonded in a 8-coordinate geometry to eight Tc+1.67- atoms.
DOI: 10.17188/1192513
title: Materials Data on Sm2O3 by Materials Project

description: Sm2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SmO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sm–O bond distances ranging from 2.28–2.57 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.81 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.69 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six Sm3+ atoms to form OSm6 octahedra that share corners with six OSm4 tetrahedra, corners with two equivalent OSm4 trigonal pyramids, edges with two equivalent OSm6 octahedra, edges with four equivalent OSm5 square pyramids, and edges with six OSm4 tetrahedra. In the second O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with two equivalent OSm6 octahedra, corners with two equivalent OSm5 square pyramids, corners with four OSm4 tetrahedra, corners with six equivalent OSm4 trigonal pyramids, an edgeedge with one OSm6 octahedra, edges with two equivalent OSm5 square pyramids, and an edgeedge with one OSm4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. In the third O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 trigonal pyramids that share a cornercorner with one OSm6 octahedra, corners with two equivalent OSm5 square pyramids, corners with nine OSm4 tetrahedra, corners with two equivalent OSm4 trigonal pyramids, edges with three equivalent OSm5 square pyramids, and edges with two equivalent OSm4 trigonal pyramids. The corner-sharing octahedral tilt angles are 36°. In the fourth O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share a cornercorner with one OSm6 octahedra, corners with five equivalent OSm5 square pyramids, corners with four OSm4 tetrahedra, corners with three equivalent OSm4 trigonal pyramids, edges with two equivalent OSm6 octahedra, an edgeedge with one OSm5 square pyramid, and edges with two equivalent OSm4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the fifth O2- site, O2- is bonded to five Sm3+ atoms to form distorted OSm5 square pyramids that share corners with seven OSm4 tetrahedra, corners with two equivalent OSm4 trigonal pyramids, edges with two equivalent OSm6 octahedra, edges with two equivalent OSm5 square pyramids, edges with three OSm4 tetrahedra, and edges with three equivalent OSm4 trigonal pyramids.
DOI: 10.17188/1192514
title: Materials Data on Nd3ReO7 by Materials Project

description: Nd3ReO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent ReO6 octahedra, corners with three equivalent NdO7 pentagonal bipyramids, edges with two equivalent ReO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Nd–O bond distances ranging from 2.31–2.62 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.75 Å) Nd–O bond lengths. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There is four shorter (1.98 Å) and two longer (2.00 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Re5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two equivalent Re5+ atoms.
DOI: 10.17188/1192515
title: Materials Data on K7Ta(SO4)6 by Materials Project

description: K7Ta(SO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent O2- atoms to form KO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with six equivalent KO6 octahedra. All K–O bond lengths are 2.74 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with two equivalent KO6 octahedra, corners with six equivalent SO4 tetrahedra, and edges with three KO6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of K–O bond distances ranging from 2.72–2.98 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Ta–O bond lengths are 1.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with seven KO6 octahedra. The corner-sharing octahedra tilt angles range from 28–64°. There are a spread of S–O bond distances ranging from 1.47–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom.
DOI: 10.17188/1192516
title: Materials Data on MgF2 by Materials Project

description: MgF2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Mg–F bond lengths are 2.05 Å. F1- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.