cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1664881
title: Materials Data on SrTe(HO2)2 by Materials Project

description: SrTeO3(H2O) crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one SrTeO3(H2O) sheet oriented in the (1, 0, 0) direction. Sr2+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.51–2.68 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. 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. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OSr3Te tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one H1+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms.
DOI: 10.17188/1664883
title: Materials Data on TmGa by Materials Project

description: TmGa crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 7-coordinate geometry to seven equivalent Ga atoms. There are a spread of Tm–Ga bond distances ranging from 3.01–3.17 Å. Ga is bonded in a 9-coordinate geometry to seven equivalent Tm and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.61 Å.
DOI: 10.17188/1664884
title: Materials Data on ScTlCu2 by Materials Project

description: ScCu2Tl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScCu2Tl ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Cu atoms. Both Sc–Cu bond lengths are 2.64 Å. Cu is bonded in a linear geometry to one Sc and one Tl atom. The Cu–Tl bond length is 2.74 Å. Tl is bonded in a linear geometry to two equivalent Cu atoms.
DOI: 10.17188/1664885
title: Materials Data on SmBiTe3 by Materials Project

description: SmBiTe3 is Calaverite-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three SmBiTe3 sheets oriented in the (0, 0, 1) direction. Sm3+ is bonded to six Te2- atoms to form SmTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with six equivalent SmTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.07 Å) and three longer (3.25 Å) Sm–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SmTe6 octahedra, edges with three equivalent SmTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.07 Å) and three longer (3.38 Å) Bi–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Sm3+ and three equivalent Bi3+ atoms to form distorted edge-sharing TeSm3Bi3 octahedra. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sm3+ atoms.
DOI: 10.17188/1664886
title: Materials Data on Sr2TaInO6 by Materials Project

description: Sr2TaInO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent InO6 octahedra. All Sr–O bond lengths are 2.92 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.14 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ta5+, and one In3+ atom.
DOI: 10.17188/1664889
title: Materials Data on Pr3Ta(ClO2)3 by Materials Project

description: Pr3Ta(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Pr+3.33+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.68 Å. There are a spread of Pr–Cl bond distances ranging from 3.02–3.09 Å. Ta5+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.00 Å. O2- is bonded to three equivalent Pr+3.33+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OPr3Ta tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Pr+3.33+ atoms.
DOI: 10.17188/1664890
title: Materials Data on LiAlGeO4 by Materials Project

description: LiAlGeO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four AlO4 tetrahedra and corners with four GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four AlO4 tetrahedra and corners with four GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. 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 LiO4 tetrahedra and corners with four GeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four GeO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four AlO4 tetrahedra. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Ge4+ atom.
DOI: 10.17188/1664891
title: Materials Data on Li2TiFeO4 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: 10.17188/1664892
title: Materials Data on PbCI3N by Materials Project

description: CNPbI3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional and consists of one hydrogen cyanide molecule and one PbI3 framework. In the PbI3 framework, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Pb–I bond distances ranging from 3.11–3.17 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a linear geometry to two equivalent Pb2+ atoms.
DOI: 10.17188/1664893
title: Materials Data on Nd2SiS5 by Materials Project

description: Nd2SiS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Nd–S bond distances ranging from 2.87–3.36 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.81–3.11 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom.
DOI: 10.17188/1664895
title: Materials Data on Li24Ti7Cr5O36 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: 10.17188/1664896
title: Materials Data on CeAl4Si2Rh by Materials Project

description: CeRhAl4Si2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Al and eight equivalent Si atoms. All Ce–Al bond lengths are 3.36 Å. All Ce–Si bond lengths are 3.21 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Rh–Al bond lengths are 2.52 Å. Al is bonded to two equivalent Ce, two equivalent Rh, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing AlCe2Si2Rh2 tetrahedra. Both Al–Si bond lengths are 2.58 Å. Si is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Al, and one Si atom. The Si–Si bond length is 2.28 Å.
DOI: 10.17188/1664897
title: Materials Data on Nd3(SiNi3)2 by Materials Project

description: Nd3(Ni3Si)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Si atoms. There are four shorter (2.87 Å) and four longer (2.98 Å) Nd–Ni bond lengths. All Nd–Si bond lengths are 3.17 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Nd, four equivalent Ni, and two equivalent Si atoms. All Ni–Ni bond lengths are 2.58 Å. Both Ni–Si bond lengths are 2.45 Å. Si is bonded to six equivalent Nd and six equivalent Ni atoms to form a mixture of face and corner-sharing SiNd6Ni6 cuboctahedra.
DOI: 10.17188/1664898
title: Materials Data on Li3Fe10O7F9 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: 10.17188/1664899
title: Materials Data on Dy(FeSn)6 by Materials Project

description: DyFe6Sn6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded to twelve Fe and eight Sn atoms to form distorted DyFe12Sn8 hexagonal bipyramids that share corners with four equivalent DyFe12Sn8 hexagonal bipyramids, faces with twenty-four FeDy2Fe4Sn6 cuboctahedra, and faces with four equivalent DyFe12Sn8 hexagonal bipyramids. There are a spread of Dy–Fe bond distances ranging from 3.48–3.51 Å. There are a spread of Dy–Sn bond distances ranging from 3.02–3.19 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy, four Fe, and six Sn atoms to form distorted FeDy2Fe4Sn6 cuboctahedra that share corners with fourteen FeDy2Fe4Sn6 cuboctahedra, edges with six FeDy2Fe4Sn6 cuboctahedra, faces with ten FeDy2Fe4Sn6 cuboctahedra, and faces with four equivalent DyFe12Sn8 hexagonal bipyramids. There are two shorter (2.70 Å) and two longer (2.71 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.71–2.82 Å. In the second Fe site, Fe is bonded to two equivalent Dy, four Fe, and six Sn atoms to form distorted FeDy2Fe4Sn6 cuboctahedra that share corners with fourteen FeDy2Fe4Sn6 cuboctahedra, edges with seven FeDy2Fe4Sn6 cuboctahedra, faces with nine FeDy2Fe4Sn6 cuboctahedra, and faces with four equivalent DyFe12Sn8 hexagonal bipyramids. All Fe–Fe bond lengths are 2.71 Å. There are a spread of Fe–Sn bond distances ranging from 2.71–2.81 Å. In the third Fe site, Fe is bonded to two equivalent Dy, four Fe, and six Sn atoms to form distorted FeDy2Fe4Sn6 cuboctahedra that share corners with fourteen FeDy2Fe4Sn6 cuboctahedra, edges with seven FeDy2Fe4Sn6 cuboctahedra, faces with nine FeDy2Fe4Sn6 cuboctahedra, and faces with four equivalent DyFe12Sn8 hexagonal bipyramids. There are a spread of Fe–Sn bond distances ranging from 2.69–2.82 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Dy and six Fe atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Fe atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent Dy and six Fe atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to one Dy and six Fe atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to one Dy, six Fe, and one Sn atom. The Sn–Sn bond length is 2.91 Å.
DOI: 10.17188/1664900
title: Materials Data on MnCu2SbO4 by Materials Project

description: MnCu2SbO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form distorted edge-sharing MnO6 octahedra. All Mn–O bond lengths are 2.16 Å. Cu+1.50+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.85 Å) Cu–O bond length. Sb3+ is bonded to six equivalent O2- atoms to form edge-sharing SbO6 octahedra. All Sb–O bond lengths are 2.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn2+ and one Cu+1.50+ atom to form OMn3Cu tetrahedra that share corners with nine equivalent OMn3Cu tetrahedra, a cornercorner with one OCuSb3 trigonal pyramid, and edges with three equivalent OMn3Cu tetrahedra. In the second O2- site, O2- is bonded to one Cu+1.50+ and three equivalent Sb3+ atoms to form distorted OCuSb3 trigonal pyramids that share a cornercorner with one OMn3Cu tetrahedra, corners with nine equivalent OCuSb3 trigonal pyramids, and edges with three equivalent OCuSb3 trigonal pyramids.
DOI: 10.17188/1664901
title: Materials Data on CoH4SeO5 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: 10.17188/1664902
title: Materials Data on Rb2TeSe4 by Materials Project

description: Rb2TeSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent Se2- atoms to form a mixture of distorted edge, face, and corner-sharing RbSe8 hexagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.58–3.80 Å. Te6+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Te–Se bond lengths are 2.86 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Te6+, and one Se2- atom. The Se–Se bond length is 2.41 Å.
DOI: 10.17188/1664903
title: Materials Data on Rb4Nb6O17 by Materials Project

description: Rb4Nb6O17 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.30 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–2.91 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.33 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.30 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–30°. There are a spread of Nb–O bond distances ranging from 1.81–2.34 Å. In the second Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.52 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.39 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Nb–O bond distances ranging from 1.88–2.25 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+ and three Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Rb1+ and two equivalent Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three Rb1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Nb5+ atoms.
DOI: 10.17188/1664904
title: Materials Data on Tb2Te3 by Materials Project

description: (TbTe)2Te crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one telloy molecule and two TbTe clusters. In each TbTe cluster, Tb3+ is bonded in a single-bond geometry to one Te2- atom. The Tb–Te bond length is 2.64 Å. Te2- is bonded in a single-bond geometry to one Tb3+ atom.
DOI: 10.17188/1664905
title: Materials Data on YMg2 by Materials Project

description: Mg2Y is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form distorted MgY2Mg10 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with seven equivalent MgY4Mg8 cuboctahedra, edges with eleven equivalent YY6Mg6 cuboctahedra, faces with four equivalent YY6Mg6 cuboctahedra, and faces with sixteen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.49 Å. Both Mg–Y bond lengths are 3.37 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form distorted MgY4Mg8 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with three equivalent YY6Mg6 cuboctahedra, edges with fifteen MgY2Mg10 cuboctahedra, faces with eight equivalent YY6Mg6 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.49 Å. There are two shorter (3.36 Å) and two longer (3.39 Å) Mg–Y bond lengths. Y is bonded to six Mg and six equivalent Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YY6Mg6 cuboctahedra, edges with fourteen MgY2Mg10 cuboctahedra, faces with eight equivalent YY6Mg6 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra. There are four shorter (3.37 Å) and two longer (3.49 Å) Y–Y bond lengths.
DOI: 10.17188/1664906
title: Materials Data on AlCuSnSe4 by Materials Project

description: CuAlSnSe4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent AlSe4 tetrahedra and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent SnSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent AlSe4 tetrahedra. All Sn–Se bond lengths are 2.60 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one Al3+, and one Sn4+ atom.