cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746354
title: Materials Data on Y6Cr(GeS7)2 by Materials Project

description: Y6Cr(GeS7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.76–3.28 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–3.36 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.72–3.34 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.73–3.23 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.71–3.12 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.71–3.17 Å. Cr2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Cr–S bond distances ranging from 2.47–2.67 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.25 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.24 Å) Ge–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Cr2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ and one Cr2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ and one Cr2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Cr2+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Cr2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Cr2+ atom. In the seventh S2- site, S2- is bonded in a tetrahedral geometry to three Y3+ and one Ge4+ atom. In the eighth S2- site, S2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Ge4+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom.
DOI: 10.17188/1746355
title: Materials Data on Mg2V3O8 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: 10.17188/1746356
title: Materials Data on Na6V2C4SO16 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: 10.17188/1746357
title: Materials Data on Pr3AlN by Materials Project

description: Pr3AlN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded in a linear geometry to four equivalent Al and two equivalent N atoms. All Pr–Al bond lengths are 3.57 Å. Both Pr–N bond lengths are 2.52 Å. Al is bonded to twelve equivalent Pr atoms to form AlPr12 cuboctahedra that share corners with twelve equivalent AlPr12 cuboctahedra, faces with six equivalent AlPr12 cuboctahedra, and faces with eight equivalent NPr6 octahedra. N is bonded to six equivalent Pr atoms to form NPr6 octahedra that share corners with six equivalent NPr6 octahedra and faces with eight equivalent AlPr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1746358
title: Materials Data on ZrCoNi by Materials Project

description: Zr(Co0.5Ni0.5)2 is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to six equivalent Co and six equivalent Ni atoms. There are four shorter (2.86 Å) and two longer (2.87 Å) Zr–Co bond lengths. All Zr–Ni bond lengths are 2.88 Å. Co is bonded to six equivalent Zr, two equivalent Co, and four equivalent Ni atoms to form CoZr6Co2Ni4 cuboctahedra that share corners with eight equivalent NiZr6Co4Ni2 cuboctahedra, corners with ten equivalent CoZr6Co2Ni4 cuboctahedra, edges with six equivalent CoZr6Co2Ni4 cuboctahedra, faces with six equivalent CoZr6Co2Ni4 cuboctahedra, and faces with twelve equivalent NiZr6Co4Ni2 cuboctahedra. Both Co–Co bond lengths are 2.47 Å. All Co–Ni bond lengths are 2.45 Å. Ni is bonded to six equivalent Zr, four equivalent Co, and two equivalent Ni atoms to form NiZr6Co4Ni2 cuboctahedra that share corners with eight equivalent CoZr6Co2Ni4 cuboctahedra, corners with ten equivalent NiZr6Co4Ni2 cuboctahedra, edges with six equivalent NiZr6Co4Ni2 cuboctahedra, faces with six equivalent NiZr6Co4Ni2 cuboctahedra, and faces with twelve equivalent CoZr6Co2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.43 Å.
DOI: 10.17188/1746359
title: Materials Data on Cu6Bi(AsO7)3 by Materials Project

description: (Cu6Bi(AsO6)3)2(O2)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six water molecules and one Cu6Bi(AsO6)3 framework. In the Cu6Bi(AsO6)3 framework, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with three equivalent AsO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.81–2.34 Å. Bi is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.41 Å) and three longer (2.73 Å) Bi–O bond lengths. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six equivalent CuO5 square pyramids. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one As atom. In the third O site, O is bonded in a 3-coordinate geometry to one Cu, one Bi, and one As atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one As atom. In the fifth O site, O is bonded in a water-like geometry to two equivalent Cu and one Bi atom.
DOI: 10.17188/1746360
title: Materials Data on BNCl by Materials Project

description: BNCl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BNCl clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent N2- and one Cl1- atom. Both B–N bond lengths are 1.43 Å. The B–Cl bond length is 1.75 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two N2- and one Cl1- atom. There is one shorter (1.42 Å) and one longer (1.44 Å) B–N bond length. The B–Cl bond length is 1.75 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the second N2- site, N2- is bonded in a bent 120 degrees geometry to two B3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1746361
title: Materials Data on Cr2As6O19 by Materials Project

description: Cr2As6O19 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.00 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.68 Å) and two longer (1.78 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CrO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of As–O bond distances ranging from 1.72–1.78 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr4+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one As5+ atom.
DOI: 10.17188/1746362
title: Materials Data on Ca3Fe2Br2O5 by Materials Project

description: Ca3Fe2O5Br2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ca3Fe2O5Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ca–O bond lengths are 2.42 Å. All Ca–Br bond lengths are 3.10 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent FeBrO5 square pyramids. There are four shorter (2.78 Å) and eight longer (2.95 Å) Ca–O bond lengths. Fe3+ is bonded to five O2- and one Br1- atom to form distorted FeBrO5 square pyramids that share corners with five equivalent FeBrO5 square pyramids and faces with four equivalent CaO12 cuboctahedra. There is one shorter (1.94 Å) and four longer (1.98 Å) Fe–O bond length. The Fe–Br bond length is 3.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OCa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and one Fe3+ atom.
DOI: 10.17188/1746363
title: Materials Data on FeAsO3 by Materials Project

description: FeAsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe3+ is bonded to twelve equivalent O2- atoms to form FeO12 cuboctahedra that share corners with twelve equivalent FeO12 cuboctahedra, faces with six equivalent FeO12 cuboctahedra, and faces with eight equivalent AsO6 octahedra. All Fe–O bond lengths are 2.69 Å. As3+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent AsO6 octahedra and faces with eight equivalent FeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–O bond lengths are 1.90 Å. O2- is bonded in a linear geometry to four equivalent Fe3+ and two equivalent As3+ atoms.
DOI: 10.17188/1746366
title: Materials Data on K2NaTiF6 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: 10.17188/1746367
title: Materials Data on Li2Fe2Co3O10 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: 10.17188/1746368
title: Materials Data on Tb3Mn3Ga2Ge by Materials Project

description: Tb3Mn3GeGa2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to six equivalent Mn, three Ga, and two equivalent Ge atoms. There are a spread of Tb–Mn bond distances ranging from 3.22–3.32 Å. There are one shorter (2.94 Å) and two longer (2.98 Å) Tb–Ga bond lengths. Both Tb–Ge bond lengths are 2.96 Å. Mn is bonded in a 12-coordinate geometry to six equivalent Tb, two equivalent Mn, three Ga, and one Ge atom. Both Mn–Mn bond lengths are 2.86 Å. There are two shorter (2.66 Å) and one longer (2.78 Å) Mn–Ga bond lengths. The Mn–Ge bond length is 2.75 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Mn atoms. In the second Ga site, Ga is bonded in a distorted q6 geometry to three equivalent Tb and six equivalent Mn atoms. Ge is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Mn atoms.
DOI: 10.17188/1746369
title: Materials Data on AlV2O4 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: 10.17188/1746370
title: Materials Data on Li24Ti5Cr7O36 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: 10.17188/1746371
title: Materials Data on C2N3 by Materials Project

description: N(CN)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. C4+ is bonded to four N+2.67- atoms to form corner-sharing CN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.45–1.48 Å. There are two inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a trigonal planar geometry to three equivalent C4+ atoms. In the second N+2.67- site, N+2.67- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms.
DOI: 10.17188/1746372
title: Materials Data on Li3Al(BO3)2 by Materials Project

description: Li3AlB2O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.23 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra and corners with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.64 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom.
DOI: 10.17188/1746373
title: Materials Data on Mn2BiPO6 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: 10.17188/1746374
title: Materials Data on PrIn2Ir by Materials Project

description: PrIrIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 3-coordinate geometry to three equivalent Ir and ten equivalent In atoms. There are one shorter (3.05 Å) and two longer (3.12 Å) Pr–Ir bond lengths. There are a spread of Pr–In bond distances ranging from 3.38–3.54 Å. Ir is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent In atoms. There are two shorter (2.82 Å) and four longer (2.85 Å) Ir–In bond lengths. In is bonded in a 3-coordinate geometry to five equivalent Pr and three equivalent Ir atoms.
DOI: 10.17188/1746375
title: Materials Data on Na3VPCO7 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: 10.17188/1746376
title: Materials Data on Bi16Pt11I6 by Materials Project

description: Pt11Bi16I6 crystallizes in the tetragonal P42_12 space group. The structure is three-dimensional. there are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a distorted octahedral geometry to four equivalent Pt2- and six Bi+1.75+ atoms. All Pt–Pt bond lengths are 3.22 Å. There are a spread of Pt–Bi bond distances ranging from 2.73–2.97 Å. In the second Pt2- site, Pt2- is bonded in a 10-coordinate geometry to four Pt2- and six Bi+1.75+ atoms. There are two shorter (2.87 Å) and two longer (2.96 Å) Pt–Pt bond lengths. There are a spread of Pt–Bi bond distances ranging from 2.84–3.05 Å. In the third Pt2- site, Pt2- is bonded in a 10-coordinate geometry to three Pt2- and seven Bi+1.75+ atoms. The Pt–Pt bond length is 2.91 Å. There are a spread of Pt–Bi bond distances ranging from 2.86–3.10 Å. In the fourth Pt2- site, Pt2- is bonded in a 10-coordinate geometry to four Pt2- and six Bi+1.75+ atoms. There are one shorter (2.78 Å) and one longer (2.90 Å) Pt–Pt bond lengths. There are a spread of Pt–Bi bond distances ranging from 2.83–3.06 Å. There are six inequivalent Bi+1.75+ sites. In the first Bi+1.75+ site, Bi+1.75+ is bonded in a square pyramidal geometry to one Pt2- and four equivalent I1- atoms. All Bi–I bond lengths are 3.15 Å. In the second Bi+1.75+ site, Bi+1.75+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the third Bi+1.75+ site, Bi+1.75+ is bonded in a distorted hexagonal planar geometry to four equivalent Pt2- and two equivalent I1- atoms. Both Bi–I bond lengths are 3.50 Å. In the fourth Bi+1.75+ site, Bi+1.75+ is bonded in a 7-coordinate geometry to five Pt2- and two equivalent I1- atoms. There are one shorter (3.65 Å) and one longer (3.77 Å) Bi–I bond lengths. In the fifth Bi+1.75+ site, Bi+1.75+ is bonded in a 7-coordinate geometry to four Pt2- and three I1- atoms. There are one shorter (3.66 Å) and two longer (3.80 Å) Bi–I bond lengths. In the sixth Bi+1.75+ site, Bi+1.75+ is bonded in a 7-coordinate geometry to five Pt2- and two equivalent I1- atoms. There are one shorter (3.70 Å) and one longer (3.73 Å) Bi–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Bi+1.75+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to seven Bi+1.75+ atoms.
DOI: 10.17188/1746377
title: Materials Data on CdPbS2 by Materials Project

description: CdPbS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with six equivalent CdS6 octahedra, edges with four equivalent CdS6 octahedra, and edges with eight equivalent PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.89 Å) and two longer (2.90 Å) Cd–S bond lengths. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with six equivalent PbS6 octahedra, edges with four equivalent PbS6 octahedra, and edges with eight equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.89 Å) and two longer (2.90 Å) Pb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cd2+ and four equivalent Pb2+ atoms to form a mixture of corner and edge-sharing SCd2Pb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Cd2+ and two equivalent Pb2+ atoms to form SCd4Pb2 octahedra that share corners with six equivalent SCd4Pb2 octahedra and edges with twelve SCd2Pb4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1746378
title: Materials Data on ZnGe3 by Materials Project

description: ZnGe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zn is bonded to twelve equivalent Ge atoms to form a mixture of face and corner-sharing ZnGe12 cuboctahedra. There are six shorter (2.91 Å) and six longer (3.05 Å) Zn–Ge bond lengths. Ge is bonded in a 12-coordinate geometry to four equivalent Zn and eight equivalent Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.88–3.07 Å.