cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1316659
title: Materials Data on Ac3Hg by Materials Project

description: Ac3Hg crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded in a 4-coordinate geometry to four equivalent Hg atoms. There are two shorter (3.63 Å) and two longer (3.85 Å) Ac–Hg bond lengths. Hg is bonded to twelve equivalent Ac atoms to form a mixture of corner and face-sharing HgAc12 cuboctahedra.
DOI: 10.17188/1316660
title: Materials Data on Al(HO)3 by Materials Project

description: Al(OH)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Al–O bond distances ranging from 1.91–1.98 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom.
DOI: 10.17188/1316661
title: Materials Data on Ac3Er by Materials Project

description: Ac3Er is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent Er atoms to form AcAc8Er4 cuboctahedra that share corners with four equivalent ErAc12 cuboctahedra, corners with fourteen equivalent AcAc8Er4 cuboctahedra, edges with six equivalent ErAc12 cuboctahedra, edges with twelve equivalent AcAc8Er4 cuboctahedra, faces with four equivalent ErAc12 cuboctahedra, and faces with sixteen equivalent AcAc8Er4 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.84–3.98 Å. There are two shorter (3.83 Å) and two longer (3.91 Å) Ac–Er bond lengths. Er is bonded to twelve equivalent Ac atoms to form ErAc12 cuboctahedra that share corners with six equivalent ErAc12 cuboctahedra, corners with twelve equivalent AcAc8Er4 cuboctahedra, edges with eighteen equivalent AcAc8Er4 cuboctahedra, faces with eight equivalent ErAc12 cuboctahedra, and faces with twelve equivalent AcAc8Er4 cuboctahedra.
DOI: 10.17188/1316662
title: Materials Data on Ce2HfS5 by Materials Project

description: Ce2HfS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.85–3.39 Å. Hf4+ is bonded to seven S2- atoms to form distorted edge-sharing HfS7 pentagonal bipyramids. There are a spread of Hf–S bond distances ranging from 2.55–2.72 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Ce3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing SCe4Hf trigonal bipyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ce3+ and two equivalent Hf4+ atoms. In the third S2- site, S2- is bonded to four equivalent Ce3+ and one Hf4+ atom to form a mixture of distorted face, edge, and corner-sharing SCe4Hf trigonal bipyramids. In the fourth S2- site, S2- is bonded to four equivalent Ce3+ and one Hf4+ atom to form a mixture of distorted face, edge, and corner-sharing SCe4Hf trigonal bipyramids.
DOI: 10.17188/1316663
title: Materials Data on Ag3N by Materials Project

description: Ag3N is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing AgN4 cuboctahedra. All Ag–N bond lengths are 2.82 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted square co-planar geometry to four equivalent N3- atoms. All Ag–N bond lengths are 2.78 Å. N3- is bonded to twelve Ag1+ atoms to form a mixture of face, edge, and corner-sharing NAg12 cuboctahedra.
DOI: 10.17188/1316664
title: Materials Data on LuP5 by Materials Project

description: LuP5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight P+0.60- atoms. There are a spread of Lu–P bond distances ranging from 2.87–2.99 Å. There are three inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded to two equivalent Lu3+ and two P+0.60- atoms to form a mixture of corner and edge-sharing PLu2P2 tetrahedra. There are one shorter (2.17 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+0.60- site, P+0.60- is bonded to two equivalent Lu3+ and two equivalent P+0.60- atoms to form distorted corner-sharing PLu2P2 tetrahedra. Both P–P bond lengths are 2.21 Å. In the third P+0.60- site, P+0.60- is bonded to one Lu3+ and three P+0.60- atoms to form distorted PLuP3 tetrahedra that share corners with nine PLu2P2 tetrahedra and an edgeedge with one PLuP3 tetrahedra. The P–P bond length is 2.19 Å.
DOI: 10.17188/1316665
title: Materials Data on AcEr3 by Materials Project

description: AcEr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ac is bonded to twelve equivalent Er atoms to form AcEr12 cuboctahedra that share corners with twelve equivalent AcEr12 cuboctahedra, edges with twenty-four equivalent ErAc4Er8 cuboctahedra, faces with six equivalent AcEr12 cuboctahedra, and faces with twelve equivalent ErAc4Er8 cuboctahedra. All Ac–Er bond lengths are 3.63 Å. Er is bonded to four equivalent Ac and eight equivalent Er atoms to form ErAc4Er8 cuboctahedra that share corners with twelve equivalent ErAc4Er8 cuboctahedra, edges with eight equivalent AcEr12 cuboctahedra, edges with sixteen equivalent ErAc4Er8 cuboctahedra, faces with four equivalent AcEr12 cuboctahedra, and faces with fourteen equivalent ErAc4Er8 cuboctahedra. All Er–Er bond lengths are 3.63 Å.
DOI: 10.17188/1316666
title: Materials Data on AcDy3 by Materials Project

description: AcDy3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ac is bonded to twelve Dy atoms to form AcDy12 cuboctahedra that share corners with four equivalent AcDy12 cuboctahedra, corners with eight equivalent DyAc4Dy8 cuboctahedra, edges with eight equivalent AcDy12 cuboctahedra, edges with sixteen equivalent DyAc4Dy8 cuboctahedra, faces with four equivalent AcDy12 cuboctahedra, and faces with fourteen DyAc4Dy8 cuboctahedra. There are eight shorter (3.65 Å) and four longer (3.68 Å) Ac–Dy bond lengths. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Ac and eight Dy atoms to form DyAc4Dy8 cuboctahedra that share corners with twelve equivalent DyAc4Dy8 cuboctahedra, edges with eight equivalent AcDy12 cuboctahedra, edges with sixteen DyAc4Dy8 cuboctahedra, faces with four equivalent AcDy12 cuboctahedra, and faces with fourteen DyAc4Dy8 cuboctahedra. There are four shorter (3.65 Å) and four longer (3.68 Å) Dy–Dy bond lengths. In the second Dy site, Dy is bonded to four equivalent Ac and eight equivalent Dy atoms to form DyAc4Dy8 cuboctahedra that share corners with four equivalent DyAc4Dy8 cuboctahedra, corners with eight equivalent AcDy12 cuboctahedra, edges with twenty-four DyAc4Dy8 cuboctahedra, faces with six equivalent AcDy12 cuboctahedra, and faces with twelve DyAc4Dy8 cuboctahedra.
DOI: 10.17188/1316667
title: Materials Data on Ac3Pr by Materials Project

description: Ac3Pr is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent Pr atoms to form AcAc8Pr4 cuboctahedra that share corners with four equivalent PrAc12 cuboctahedra, corners with fourteen equivalent AcAc8Pr4 cuboctahedra, edges with six equivalent PrAc12 cuboctahedra, edges with twelve equivalent AcAc8Pr4 cuboctahedra, faces with four equivalent PrAc12 cuboctahedra, and faces with sixteen equivalent AcAc8Pr4 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.91–3.98 Å. There are two shorter (3.90 Å) and two longer (3.95 Å) Ac–Pr bond lengths. Pr is bonded to twelve equivalent Ac atoms to form PrAc12 cuboctahedra that share corners with six equivalent PrAc12 cuboctahedra, corners with twelve equivalent AcAc8Pr4 cuboctahedra, edges with eighteen equivalent AcAc8Pr4 cuboctahedra, faces with eight equivalent PrAc12 cuboctahedra, and faces with twelve equivalent AcAc8Pr4 cuboctahedra.
DOI: 10.17188/1316668
title: Materials Data on Ac3Th by Materials Project

description: ThAc3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve equivalent Ac atoms to form ThAc12 cuboctahedra that share corners with six equivalent ThAc12 cuboctahedra, corners with twelve equivalent AcAc8Th4 cuboctahedra, edges with eighteen equivalent AcAc8Th4 cuboctahedra, faces with eight equivalent ThAc12 cuboctahedra, and faces with twelve equivalent AcAc8Th4 cuboctahedra. There are six shorter (3.85 Å) and six longer (3.89 Å) Th–Ac bond lengths. Ac is bonded to four equivalent Th and eight equivalent Ac atoms to form AcAc8Th4 cuboctahedra that share corners with four equivalent ThAc12 cuboctahedra, corners with fourteen equivalent AcAc8Th4 cuboctahedra, edges with six equivalent ThAc12 cuboctahedra, edges with twelve equivalent AcAc8Th4 cuboctahedra, faces with four equivalent ThAc12 cuboctahedra, and faces with sixteen equivalent AcAc8Th4 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.80–3.98 Å.
DOI: 10.17188/1316669
title: Materials Data on Cr(GaS2)2 by Materials Project

description: Cr(GaS2)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Cr(GaS2)2 sheet oriented in the (0, 0, 1) direction. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six equivalent CrS6 octahedra. There are four shorter (2.47 Å) and two longer (2.49 Å) Cr–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent CrS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ga–S bond distances ranging from 2.29–2.36 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent CrS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ga–S bond distances ranging from 2.29–2.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Cr2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms.
DOI: 10.17188/1316670
title: Materials Data on Ac3In by Materials Project

description: In(Ac)3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded in a 4-coordinate geometry to four equivalent In atoms. There are two shorter (3.68 Å) and two longer (3.86 Å) Ac–In bond lengths. In is bonded to twelve equivalent Ac atoms to form a mixture of corner and face-sharing InAc12 cuboctahedra.
DOI: 10.17188/1316671
title: Materials Data on YP5 by Materials Project

description: YP5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight P+0.60- atoms. There are a spread of Y–P bond distances ranging from 2.94–3.03 Å. There are three inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded to two equivalent Y3+ and two P+0.60- atoms to form a mixture of edge and corner-sharing PY2P2 tetrahedra. There are one shorter (2.17 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+0.60- site, P+0.60- is bonded to two equivalent Y3+ and two equivalent P+0.60- atoms to form distorted corner-sharing PY2P2 tetrahedra. Both P–P bond lengths are 2.22 Å. In the third P+0.60- site, P+0.60- is bonded to one Y3+ and three P+0.60- atoms to form distorted PYP3 tetrahedra that share corners with nine PY2P2 tetrahedra and an edgeedge with one PYP3 tetrahedra. The P–P bond length is 2.20 Å.
DOI: 10.17188/1316672
title: Materials Data on ErLu3 by Materials Project

description: Lu3Er is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to eight equivalent Lu and four equivalent Er atoms to form LuEr4Lu8 cuboctahedra that share corners with four equivalent ErLu12 cuboctahedra, corners with fourteen equivalent LuEr4Lu8 cuboctahedra, edges with six equivalent ErLu12 cuboctahedra, edges with twelve equivalent LuEr4Lu8 cuboctahedra, faces with four equivalent ErLu12 cuboctahedra, and faces with sixteen equivalent LuEr4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.43–3.55 Å. There are two shorter (3.43 Å) and two longer (3.54 Å) Lu–Er bond lengths. Er is bonded to twelve equivalent Lu atoms to form ErLu12 cuboctahedra that share corners with six equivalent ErLu12 cuboctahedra, corners with twelve equivalent LuEr4Lu8 cuboctahedra, edges with eighteen equivalent LuEr4Lu8 cuboctahedra, faces with eight equivalent ErLu12 cuboctahedra, and faces with twelve equivalent LuEr4Lu8 cuboctahedra.
DOI: 10.17188/1316673
title: Materials Data on Ce2CdHg by Materials Project

description: Ce2HgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Cd atoms. All Ce–Hg bond lengths are 3.33 Å. All Ce–Cd bond lengths are 3.33 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1316674
title: Materials Data on BaPAu by Materials Project

description: BaAuP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Au1+ and six equivalent P3- atoms to form a mixture of face and edge-sharing BaP6Au6 cuboctahedra. All Ba–Au bond lengths are 3.45 Å. All Ba–P bond lengths are 3.45 Å. Au1+ is bonded in a 3-coordinate geometry to six equivalent Ba2+ and three equivalent P3- atoms. All Au–P bond lengths are 2.58 Å. P3- is bonded in a 3-coordinate geometry to six equivalent Ba2+ and three equivalent Au1+ atoms.
DOI: 10.17188/1316675
title: Materials Data on CrGa3P4 by Materials Project

description: CrGa3P4 is Lavarevi\'{c}ite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cr3+ is bonded to four equivalent P3- atoms to form CrP4 tetrahedra that share corners with twelve equivalent GaP4 tetrahedra. All Cr–P bond lengths are 2.34 Å. Ga3+ is bonded to four equivalent P3- atoms to form GaP4 tetrahedra that share corners with four equivalent CrP4 tetrahedra and corners with eight equivalent GaP4 tetrahedra. All Ga–P bond lengths are 2.39 Å. P3- is bonded to one Cr3+ and three equivalent Ga3+ atoms to form corner-sharing PCrGa3 tetrahedra.
DOI: 10.17188/1316676
title: Materials Data on AgAsSe by Materials Project

description: AsSeAg crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ag3+ is bonded to one As1- and three equivalent Se2- atoms to form AgAsSe3 tetrahedra that share a cornercorner with one SeAg3As tetrahedra, corners with five equivalent AsAgAs2Se tetrahedra, and corners with six equivalent AgAsSe3 tetrahedra. The Ag–As bond length is 2.61 Å. All Ag–Se bond lengths are 2.67 Å. As1- is bonded to one Ag3+, two equivalent As1-, and one Se2- atom to form distorted AsAgAs2Se tetrahedra that share corners with two equivalent AsAgAs2Se tetrahedra, corners with five equivalent AgAsSe3 tetrahedra, and corners with five equivalent SeAg3As tetrahedra. Both As–As bond lengths are 2.60 Å. The As–Se bond length is 2.40 Å. Se2- is bonded to three equivalent Ag3+ and one As1- atom to form SeAg3As tetrahedra that share a cornercorner with one AgAsSe3 tetrahedra, corners with five equivalent AsAgAs2Se tetrahedra, and corners with six equivalent SeAg3As tetrahedra.
DOI: 10.17188/1316677
title: Materials Data on Ag3Hg by Materials Project

description: Ag3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag is bonded to eight equivalent Ag and four equivalent Hg atoms to form AgAg8Hg4 cuboctahedra that share corners with twelve equivalent AgAg8Hg4 cuboctahedra, edges with eight equivalent HgAg12 cuboctahedra, edges with sixteen equivalent AgAg8Hg4 cuboctahedra, faces with four equivalent HgAg12 cuboctahedra, and faces with fourteen equivalent AgAg8Hg4 cuboctahedra. All Ag–Ag bond lengths are 3.00 Å. All Ag–Hg bond lengths are 3.00 Å. Hg is bonded to twelve equivalent Ag atoms to form HgAg12 cuboctahedra that share corners with twelve equivalent HgAg12 cuboctahedra, edges with twenty-four equivalent AgAg8Hg4 cuboctahedra, faces with six equivalent HgAg12 cuboctahedra, and faces with twelve equivalent AgAg8Hg4 cuboctahedra.
DOI: 10.17188/1316678
title: Materials Data on Er2Ga8Co by Materials Project

description: Er2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form ErGa12 cuboctahedra that share corners with eight equivalent ErGa12 cuboctahedra, edges with twelve GaEr4Ga8 cuboctahedra, faces with five equivalent ErGa12 cuboctahedra, and faces with eight GaEr4Ga8 cuboctahedra. There are a spread of Er–Ga bond distances ranging from 2.97–3.02 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Er and eight Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with four equivalent GaEr4Ga8 cuboctahedra, edges with eight equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with twelve GaEr4Ga8 cuboctahedra. There are four shorter (3.00 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Er and eight Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with eight equivalent GaEr4Ga8 cuboctahedra, edges with four equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with nine GaEr4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.95 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, and seven Ga atoms. There are one shorter (2.57 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, and seven Ga atoms. The Ga–Ga bond length is 2.57 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, and seven Ga atoms. Both Ga–Er bond lengths are 2.97 Å. There are two shorter (2.95 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, and seven Ga atoms. Both Ga–Er bond lengths are 2.97 Å. Both Ga–Ga bond lengths are 2.95 Å.
DOI: 10.17188/1316679
title: Materials Data on Fe3Mo by Materials Project

description: Fe3Mo is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo is bonded to twelve Fe atoms to form MoFe12 cuboctahedra that share corners with six equivalent MoFe12 cuboctahedra, corners with twelve equivalent FeFe8Mo4 cuboctahedra, edges with eighteen FeFe8Mo4 cuboctahedra, faces with eight equivalent MoFe12 cuboctahedra, and faces with twelve FeFe8Mo4 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.57 Å) Mo–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Mo and eight Fe atoms to form distorted FeFe8Mo4 cuboctahedra that share corners with four equivalent MoFe12 cuboctahedra, corners with fourteen FeFe8Mo4 cuboctahedra, edges with six equivalent MoFe12 cuboctahedra, edges with twelve FeFe8Mo4 cuboctahedra, faces with four equivalent MoFe12 cuboctahedra, and faces with sixteen FeFe8Mo4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. In the second Fe site, Fe is bonded to four equivalent Mo and eight equivalent Fe atoms to form distorted FeFe8Mo4 cuboctahedra that share corners with four equivalent MoFe12 cuboctahedra, corners with fourteen FeFe8Mo4 cuboctahedra, edges with six equivalent MoFe12 cuboctahedra, edges with twelve equivalent FeFe8Mo4 cuboctahedra, faces with four equivalent MoFe12 cuboctahedra, and faces with sixteen FeFe8Mo4 cuboctahedra.
DOI: 10.17188/1316680
title: Materials Data on AlTlS2 by Materials Project

description: TlAlS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.75 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.30–3.78 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are three shorter (2.27 Å) and one longer (2.28 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are three shorter (2.27 Å) and one longer (2.29 Å) Al–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two Al3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two equivalent Al3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two Al3+ atoms. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two Al3+ atoms.