cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1313472
title: Materials Data on MgScTl by Materials Project

description: MgScTl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to four equivalent Sc and six equivalent Tl atoms. All Mg–Sc bond lengths are 2.99 Å. All Mg–Tl bond lengths are 3.46 Å. Sc is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tl atoms. All Sc–Tl bond lengths are 2.99 Å. Tl is bonded to six equivalent Mg and four equivalent Sc atoms to form a mixture of distorted face and corner-sharing TlMg6Sc4 tetrahedra.
DOI: 10.17188/1313473
title: Materials Data on KYSn by Materials Project

description: KYSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to four equivalent Y and six equivalent Sn atoms. All K–Y bond lengths are 3.26 Å. All K–Sn bond lengths are 3.77 Å. Y is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Sn atoms. All Y–Sn bond lengths are 3.26 Å. Sn is bonded in a 4-coordinate geometry to six equivalent K and four equivalent Y atoms.
DOI: 10.17188/1313474
title: Materials Data on KBaSn by Materials Project

description: KBaSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Sn atoms. All K–Ba bond lengths are 3.50 Å. All K–Sn bond lengths are 3.50 Å. Ba is bonded in a distorted q6 geometry to four equivalent K and six equivalent Sn atoms. All Ba–Sn bond lengths are 4.04 Å. Sn is bonded to four equivalent K and six equivalent Ba atoms to form a mixture of distorted face and corner-sharing SnK4Ba6 tetrahedra.
DOI: 10.17188/1313475
title: Materials Data on YTlCd by Materials Project

description: YCdTl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Tl atoms. All Y–Cd bond lengths are 3.12 Å. All Y–Tl bond lengths are 3.12 Å. Cd is bonded to four equivalent Y atoms to form CdY4 tetrahedra that share corners with four equivalent TlY4 tetrahedra, corners with twelve equivalent CdY4 tetrahedra, and edges with six equivalent TlY4 tetrahedra. Tl is bonded to four equivalent Y atoms to form TlY4 tetrahedra that share corners with four equivalent CdY4 tetrahedra, corners with twelve equivalent TlY4 tetrahedra, and edges with six equivalent CdY4 tetrahedra.
DOI: 10.17188/1313476
title: Materials Data on SrMgSn by Materials Project

description: MgSnSr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Sn atoms. All Sr–Mg bond lengths are 3.30 Å. All Sr–Sn bond lengths are 3.30 Å. Mg is bonded to four equivalent Sr atoms to form MgSr4 tetrahedra that share corners with four equivalent SnSr4 tetrahedra, corners with twelve equivalent MgSr4 tetrahedra, and edges with six equivalent SnSr4 tetrahedra. Sn is bonded to four equivalent Sr atoms to form SnSr4 tetrahedra that share corners with four equivalent MgSr4 tetrahedra, corners with twelve equivalent SnSr4 tetrahedra, and edges with six equivalent MgSr4 tetrahedra.
DOI: 10.17188/1313477
title: Materials Data on SrCdSi by Materials Project

description: SrCdSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr2+ is bonded in a distorted body-centered cubic geometry to four equivalent Cd2+ and four equivalent Si4- atoms. All Sr–Cd bond lengths are 3.16 Å. All Sr–Si bond lengths are 3.16 Å. Cd2+ is bonded to four equivalent Sr2+ atoms to form CdSr4 tetrahedra that share corners with four equivalent SiSr4 tetrahedra, corners with twelve equivalent CdSr4 tetrahedra, and edges with six equivalent SiSr4 tetrahedra. Si4- is bonded to four equivalent Sr2+ atoms to form SiSr4 tetrahedra that share corners with four equivalent CdSr4 tetrahedra, corners with twelve equivalent SiSr4 tetrahedra, and edges with six equivalent CdSr4 tetrahedra.
DOI: 10.17188/1313478
title: Materials Data on TiAuCl by Materials Project

description: TiAuCl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent Au1- and four equivalent Cl1- atoms to form a mixture of distorted corner and face-sharing TiAu6Cl4 tetrahedra. All Ti–Au bond lengths are 3.09 Å. All Ti–Cl bond lengths are 2.68 Å. Au1- is bonded in a 10-coordinate geometry to six equivalent Ti2+ and four equivalent Cl1- atoms. All Au–Cl bond lengths are 2.68 Å. Cl1- is bonded in a body-centered cubic geometry to four equivalent Ti2+ and four equivalent Au1- atoms.
DOI: 10.17188/1313479
title: Materials Data on CaCdSi by Materials Project

description: CaCdSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to four equivalent Cd2+ and six equivalent Si4- atoms. All Ca–Cd bond lengths are 2.89 Å. All Ca–Si bond lengths are 3.34 Å. Cd2+ is bonded in a body-centered cubic geometry to four equivalent Ca2+ and four equivalent Si4- atoms. All Cd–Si bond lengths are 2.89 Å. Si4- is bonded in a 10-coordinate geometry to six equivalent Ca2+ and four equivalent Cd2+ atoms.
DOI: 10.17188/1313480
title: Materials Data on Tl4SnS3 by Materials Project

description: Tl4SnS3 crystallizes in the tetragonal P4/ncc space group. The structure is two-dimensional and consists of two Tl4SnS3 sheets oriented in the (0, 0, 1) direction. Tl1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.91–3.38 Å. Sn2+ is bonded to five S2- atoms to form corner-sharing SnS5 square pyramids. There are one shorter (2.53 Å) and four longer (3.03 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a square pyramidal geometry to four equivalent Tl1+ and one Sn2+ atom. In the second S2- site, S2- is bonded in a 8-coordinate geometry to six equivalent Tl1+ and two equivalent Sn2+ atoms.
DOI: 10.17188/1313481
title: Materials Data on LiMgPO4 by Materials Project

description: LiMgPO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Li–O bond distances ranging from 2.12–2.19 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent MgO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MgO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Mg2+, and one P5+ atom.
DOI: 10.17188/1313482
title: Materials Data on KCdF3 by Materials Project

description: KCdF3 is Orthorhombic Perovskite structured and 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 2.68–3.07 Å. Cd2+ is bonded to six F1- atoms to form corner-sharing CdF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are two shorter (2.26 Å) and four longer (2.27 Å) Cd–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Cd2+ atoms. In the second F1- site, F1- is bonded to two equivalent K1+ and two equivalent Cd2+ atoms to form distorted corner-sharing FK2Cd2 tetrahedra.
DOI: 10.17188/1313483
title: Materials Data on ZrO2 by Materials Project

description: ZrO2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to five equivalent Zr4+ atoms.
DOI: 10.17188/1313484
title: Materials Data on TlCrS2 by Materials Project

description: TlCrS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are three shorter (2.43 Å) and three longer (2.44 Å) Cr–S bond lengths. Tl1+ is bonded in a 12-coordinate geometry to six S2- atoms. There are three shorter (3.20 Å) and three longer (3.22 Å) Tl–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1313485
title: Materials Data on AlAgO2 by Materials Project

description: AgAlO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.14 Å. Al3+ is bonded to six equivalent O2- atoms to form edge-sharing AlO6 octahedra. All Al–O bond lengths are 1.94 Å. O2- is bonded to one Ag1+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Ag tetrahedra.
DOI: 10.17188/1313486
title: Materials Data on CsReF6 by Materials Project

description: CsReF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with six equivalent ReF6 octahedra, edges with six equivalent CsF12 cuboctahedra, and faces with two equivalent ReF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are six shorter (3.18 Å) and six longer (3.41 Å) Cs–F bond lengths. Re5+ is bonded to six equivalent F1- atoms to form ReF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with two equivalent CsF12 cuboctahedra. All Re–F bond lengths are 1.92 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re5+ atom.
DOI: 10.17188/1313487
title: Materials Data on Na3AgS2 by Materials Project

description: Na3AgS2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. All Na–S bond lengths are 2.83 Å. In the second Na1+ site, Na1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. There are two shorter (2.78 Å) and two longer (2.87 Å) Na–S bond lengths. Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.41 Å. S2- is bonded to six Na1+ and one Ag1+ atom to form a mixture of distorted corner and edge-sharing SNa6Ag pentagonal bipyramids.
DOI: 10.17188/1313488
title: Materials Data on Ag2HgS2 by Materials Project

description: Ag2HgS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.68 Å. Hg2+ is bonded in a linear geometry to two equivalent S2- atoms. Both Hg–S bond lengths are 2.43 Å. S2- is bonded in a 4-coordinate geometry to three equivalent Ag1+ and one Hg2+ atom.
DOI: 10.17188/1313489
title: Materials Data on CsSbF6 by Materials Project

description: CsSbF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with six equivalent SbF6 octahedra, edges with six equivalent CsF12 cuboctahedra, and faces with two equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are six shorter (3.20 Å) and six longer (3.43 Å) Cs–F bond lengths. Sb5+ is bonded to six equivalent F1- atoms to form SbF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with two equivalent CsF12 cuboctahedra. All Sb–F bond lengths are 1.92 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom.
DOI: 10.17188/1313490
title: Materials Data on K3NpO2F5 by Materials Project

description: K3NpO2F5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven F1- atoms. There are one shorter (3.07 Å) and one longer (3.16 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.65–3.23 Å. In the second K1+ site, K1+ is bonded to four equivalent O2- and four equivalent F1- atoms to form distorted KO4F4 hexagonal bipyramids that share corners with four equivalent NpO2F5 pentagonal bipyramids and edges with two equivalent NpO2F5 pentagonal bipyramids. All K–O bond lengths are 2.90 Å. All K–F bond lengths are 2.75 Å. In the third K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent NpO2F5 pentagonal bipyramids. There are four shorter (2.59 Å) and two longer (2.67 Å) K–F bond lengths. Np6+ is bonded to two equivalent O2- and five F1- atoms to form NpO2F5 pentagonal bipyramids that share corners with two equivalent KO4F4 hexagonal bipyramids, corners with three equivalent KF6 octahedra, and an edgeedge with one KO4F4 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–35°. Both Np–O bond lengths are 1.83 Å. There are a spread of Np–F bond distances ranging from 2.25–2.31 Å. O2- is bonded in a distorted single-bond geometry to three K1+ and one Np6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four K1+ and one Np6+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to five K1+ and one Np6+ atom. In the third F1- site, F1- is bonded to three K1+ and one Np6+ atom to form a mixture of distorted edge and corner-sharing FK3Np tetrahedra.
DOI: 10.17188/1313491
title: Materials Data on BaCu(SeO3)2 by Materials Project

description: BaCu(SeO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.05 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.98 Å) Cu–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Se4+ atom.
DOI: 10.17188/1313492
title: Materials Data on Cr3S4 by Materials Project

description: Cr3S4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.45–2.47 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.46–2.48 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.37–2.52 Å. In the fourth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–S bond distances ranging from 2.37–2.52 Å. In the fifth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.37–2.52 Å. In the sixth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.36–2.52 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the third S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms.
DOI: 10.17188/1313493
title: Materials Data on SrCu(SeO3)2 by Materials Project

description: SrCu(SeO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded to eight O2- atoms to form distorted corner-sharing SrO8 hexagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.61–2.82 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.98 Å) Cu–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Se4+ atom.
DOI: 10.17188/1313494
title: Materials Data on La(PO3)3 by Materials Project

description: LaP3O9 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.79 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 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one P5+ atom.
DOI: 10.17188/1313495
title: Materials Data on TbB2 by Materials Project

description: TbB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded to twelve equivalent B atoms to form a mixture of edge and face-sharing TbB12 cuboctahedra. All Tb–B bond lengths are 2.73 Å. B is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent B atoms. All B–B bond lengths are 1.91 Å.