cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.1153794
title: Berea Sandstone

description: Micro-CT image of Berea sandstone and extracted networks (Dong and Blunt, 2009, DOI: http://dx.doi.org/10.1103/PhysRevE.80.036307) The image can be visualised by opening the Nrrd header file Berea.nhdr in visualization software such as Paraview or ImageJ (http://fiji.sc/Fiji). You can open the Berea.nhdr file in a text editor to see the image and voxel sizes (keywords "sizes" and "space directions" respectively). See the link provided for further information.
DOI: 10.17188/1746053
title: Materials Data on ZrAl2Zn by Materials Project

description: ZnZrAl2 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded to four equivalent Zn and eight equivalent Al atoms to form ZrAl8Zn4 cuboctahedra that share corners with twelve equivalent ZrAl8Zn4 cuboctahedra, edges with eight equivalent ZnZr4Al8 cuboctahedra, edges with sixteen equivalent AlZr4Al4Zn4 cuboctahedra, faces with four equivalent ZnZr4Al8 cuboctahedra, faces with six equivalent ZrAl8Zn4 cuboctahedra, and faces with eight equivalent AlZr4Al4Zn4 cuboctahedra. All Zr–Zn bond lengths are 2.90 Å. All Zr–Al bond lengths are 2.88 Å. Zn is bonded to four equivalent Zr and eight equivalent Al atoms to form ZnZr4Al8 cuboctahedra that share corners with twelve equivalent ZnZr4Al8 cuboctahedra, edges with eight equivalent ZrAl8Zn4 cuboctahedra, edges with sixteen equivalent AlZr4Al4Zn4 cuboctahedra, faces with four equivalent ZrAl8Zn4 cuboctahedra, faces with six equivalent ZnZr4Al8 cuboctahedra, and faces with eight equivalent AlZr4Al4Zn4 cuboctahedra. All Zn–Al bond lengths are 2.88 Å. Al is bonded to four equivalent Zr, four equivalent Zn, and four equivalent Al atoms to form AlZr4Al4Zn4 cuboctahedra that share corners with twelve equivalent AlZr4Al4Zn4 cuboctahedra, edges with eight equivalent ZrAl8Zn4 cuboctahedra, edges with eight equivalent ZnZr4Al8 cuboctahedra, edges with eight equivalent AlZr4Al4Zn4 cuboctahedra, faces with four equivalent ZrAl8Zn4 cuboctahedra, faces with four equivalent ZnZr4Al8 cuboctahedra, and faces with ten equivalent AlZr4Al4Zn4 cuboctahedra. All Al–Al bond lengths are 2.90 Å.
DOI: 10.17188/1746054
title: Materials Data on LiHoO2 by Materials Project

description: LiHoO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent HoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent HoO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Li–O bond lengths are 2.36 Å. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent HoO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ho–O bond lengths are 2.27 Å. O2- is bonded to three equivalent Li1+ and three equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OLi3Ho3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1746055
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.11 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.92 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.34–2.48 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. Both Si–Si bond lengths are 2.41 Å. In the third Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and three Si atoms. The Si–Si bond length is 2.31 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms.
DOI: 10.17188/1746056
title: Materials Data on K2PdBrCl3 by Materials Project

description: K2PdBrCl3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to two equivalent Br1- and six Cl1- atoms. Both K–Br bond lengths are 3.40 Å. There are a spread of K–Cl bond distances ranging from 3.30–3.36 Å. Pd2+ is bonded in a square co-planar geometry to one Br1- and three Cl1- atoms. The Pd–Br bond length is 2.45 Å. There are two shorter (2.33 Å) and one longer (2.35 Å) Pd–Cl bond lengths. Br1- is bonded to four equivalent K1+ and one Pd2+ atom to form distorted BrK4Pd square pyramids that share corners with thirteen ClK4Pd square pyramids, edges with two equivalent BrK4Pd square pyramids, edges with four ClK4Pd square pyramids, and faces with two equivalent ClK4Pd square pyramids. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Pd2+ atom to form distorted ClK4Pd square pyramids that share corners with five equivalent BrK4Pd square pyramids, corners with eight equivalent ClK4Pd square pyramids, edges with two equivalent BrK4Pd square pyramids, edges with four ClK4Pd square pyramids, and faces with two equivalent ClK4Pd square pyramids. In the second Cl1- site, Cl1- is bonded to four equivalent K1+ and one Pd2+ atom to form distorted ClK4Pd square pyramids that share corners with four equivalent BrK4Pd square pyramids, corners with nine ClK4Pd square pyramids, an edgeedge with one BrK4Pd square pyramid, edges with five ClK4Pd square pyramids, a faceface with one BrK4Pd square pyramid, and a faceface with one ClK4Pd square pyramid.
DOI: 10.17188/1746057
title: Materials Data on NdAlNi4 by Materials Project

description: NdNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Al atoms. There are a spread of Nd–Ni bond distances ranging from 2.83–3.20 Å. All Nd–Al bond lengths are 3.26 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.49 Å. Both Ni–Al bond lengths are 2.47 Å. In the second Ni site, Ni is bonded to four equivalent Nd, six Ni, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing NiNd4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.55 Å. Both Ni–Al bond lengths are 2.48 Å. Al is bonded in a 12-coordinate geometry to four equivalent Nd and eight Ni atoms.
DOI: 10.17188/1746058
title: Materials Data on MgFe(SiO3)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: 10.17188/1746059
title: Materials Data on Li3(FeO3)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: 10.17188/1746060
title: Materials Data on UMo4PbO16 by Materials Project

description: UMo4PbO16 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 PbO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.48 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.16 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.20 Å. Pb2+ is bonded to seven O2- atoms to form PbO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Pb–O bond distances ranging from 2.49–2.64 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 Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. 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 3-coordinate geometry to one U6+ and two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Mo6+ atom.
DOI: 10.17188/1746061
title: Materials Data on Ca2TlSn by Materials Project

description: Ca2TlSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2TlSn ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Tl and one Sn atom. The Ca–Tl bond length is 3.18 Å. The Ca–Sn bond length is 3.02 Å. Tl is bonded in a linear geometry to two equivalent Ca atoms. Sn is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1746062
title: Materials Data on ZrInAu2 by Materials Project

description: ZrAu2In is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Zr–Au bond lengths are 2.96 Å. Au is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent In atoms. All Au–In bond lengths are 3.07 Å. In is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1746063
title: Materials Data on Fe(SiO3)2 by Materials Project

description: Fe(SiO3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Fe(SiO3)2 sheets oriented in the (0, 0, 1) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra and edges with three equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.10 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Fe atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one Si atom.
DOI: 10.17188/1746064
title: Materials Data on RbLi6B2O6F by Materials Project

description: RbLi6B2O6F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 3.17–3.37 Å. There are a spread of Rb–F bond distances ranging from 2.81–3.21 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form a mixture of edge and corner-sharing LiO3F tetrahedra. There are two shorter (2.00 Å) and one longer (2.08 Å) Li–O bond lengths. The Li–F bond length is 1.83 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.11 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+, four Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, three Li1+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+, four Li1+, and one B3+ atom. F1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two equivalent Li1+ atoms.
DOI: 10.17188/1746065
title: Materials Data on VF5 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: 10.17188/1746067
title: Materials Data on K2RbNdF6 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: 10.17188/1746068
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.98 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.08 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.56 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to three equivalent Mg and three Si atoms. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to three equivalent Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.66 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.
DOI: 10.17188/1746070
title: Materials Data on Li2Mn2Co(PO4)3 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: 10.17188/1746071
title: Materials Data on TiSe by Materials Project

description: TiSe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six equivalent Se2- atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–Se bond lengths are 2.64 Å. In the second Ti2+ site, Ti2+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–Se bond lengths are 2.60 Å. In the third Ti2+ site, Ti2+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.59 Å) and three longer (2.66 Å) Ti–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Ti2+ atoms to form a mixture of edge and corner-sharing SeTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to six Ti2+ atoms to form a mixture of distorted edge and corner-sharing SeTi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1746072
title: Materials Data on ZrMn6GaSn5 by Materials Project

description: ZrMn6GaSn5 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Zr is bonded to three equivalent Ga and five Sn atoms to form distorted ZrGa3Sn5 hexagonal bipyramids that share corners with three equivalent GaZr3Mn6Sn3 cuboctahedra, corners with three equivalent SnZr3Mn6Ga3 cuboctahedra, edges with three equivalent GaZr3Mn6Sn3 cuboctahedra, edges with three equivalent SnZr3Mn6Ga3 cuboctahedra, and edges with six equivalent ZrGa3Sn5 hexagonal bipyramids. All Zr–Ga bond lengths are 3.09 Å. There are two shorter (2.92 Å) and three longer (3.09 Å) Zr–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to one Ga and five Sn atoms. The Mn–Ga bond length is 2.64 Å. There are a spread of Mn–Sn bond distances ranging from 2.67–2.78 Å. Ga is bonded to three equivalent Zr, six equivalent Mn, and three equivalent Sn atoms to form distorted GaZr3Mn6Sn3 cuboctahedra that share corners with three equivalent SnZr3Mn6Ga3 cuboctahedra, corners with three equivalent ZrGa3Sn5 hexagonal bipyramids, edges with six equivalent GaZr3Mn6Sn3 cuboctahedra, edges with three equivalent ZrGa3Sn5 hexagonal bipyramids, and faces with three equivalent SnZr3Mn6Ga3 cuboctahedra. All Ga–Sn bond lengths are 3.09 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to one Zr and six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the fourth Sn site, Sn is bonded to three equivalent Zr, six equivalent Mn, and three equivalent Ga atoms to form distorted SnZr3Mn6Ga3 cuboctahedra that share corners with three equivalent GaZr3Mn6Sn3 cuboctahedra, corners with three equivalent ZrGa3Sn5 hexagonal bipyramids, edges with six equivalent SnZr3Mn6Ga3 cuboctahedra, edges with three equivalent ZrGa3Sn5 hexagonal bipyramids, and faces with three equivalent GaZr3Mn6Sn3 cuboctahedra.
DOI: 10.17188/1746073
title: Materials Data on Ag2SnBiSe4 by Materials Project

description: Ag2SnBiSe4 is Caswellsilverite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with three equivalent AgSe6 octahedra, corners with three equivalent SnSe6 octahedra, edges with three equivalent SnSe6 octahedra, and edges with nine AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are three shorter (2.77 Å) and three longer (2.99 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with three equivalent AgSe6 octahedra, corners with three equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with nine AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.75 Å) and three longer (3.02 Å) Ag–Se bond lengths. Sn3+ is bonded to six Se2- atoms to form SnSe6 octahedra that share corners with three equivalent AgSe6 octahedra, corners with three equivalent BiSe6 octahedra, edges with three equivalent AgSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent SnSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are three shorter (2.86 Å) and three longer (3.11 Å) Sn–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent AgSe6 octahedra, corners with three equivalent SnSe6 octahedra, edges with three equivalent AgSe6 octahedra, edges with three equivalent SnSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.94 Å) and three longer (3.01 Å) Bi–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Ag1+ atoms to form SeAg6 octahedra that share corners with six SeAg3Bi3 octahedra and edges with twelve SeAg6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the second Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the third Se2- site, Se2- is bonded to three equivalent Sn3+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeSn3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fourth Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Sn3+ atoms to form a mixture of edge and corner-sharing SeAg3Sn3 octahedra. The corner-sharing octahedral tilt angles are 6°.
DOI: 10.17188/1746074
title: Materials Data on NaSm3GeS7 by Materials Project

description: NaSm3GeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form face-sharing NaS6 octahedra. There are three shorter (2.72 Å) and three longer (2.76 Å) Na–S bond lengths. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.86–3.26 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. 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 distorted tetrahedral geometry to three equivalent Sm3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four equivalent Sm3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sm3+ and one Ge4+ atom.
DOI: 10.17188/1746075
title: Materials Data on LiTbSn2 by Materials Project

description: LiTbSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Tb and five Sn atoms. All Li–Tb bond lengths are 3.39 Å. There are a spread of Li–Sn bond distances ranging from 2.48–2.67 Å. Tb is bonded in a 4-coordinate geometry to four equivalent Li and ten Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.36–3.60 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to one Li and six equivalent Tb atoms. In the second Sn site, Sn is bonded to four equivalent Li and four equivalent Tb atoms to form a mixture of distorted edge and face-sharing SnLi4Tb4 tetrahedra.