cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269858
title: Materials Data on K5LiGe2O7 by Materials Project

description: K5LiGe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.02 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.21 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with four GeO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.69–2.86 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.04 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.13 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two GeO4 tetrahedra, a cornercorner with one KO5 trigonal bipyramid, an edgeedge with one GeO4 tetrahedra, and an edgeedge with one KO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one GeO4 tetrahedra, and corners with two equivalent KO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.77–1.88 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one GeO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one KO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.76–1.86 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Li1+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to four K1+, one Li1+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Li1+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Li1+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom.
DOI: 10.17188/1269859
title: Materials Data on Te2SO7 by Materials Project

description: Te2O3SO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two sulfuric acid molecules and one Te2O3 sheet oriented in the (0, 1, 0) direction. In the Te2O3 sheet, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms.
DOI: 10.17188/1269860
title: Materials Data on Ca5As3O12F by Materials Project

description: Ca5As3O12F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.38–2.88 Å. The Ca–F bond length is 2.39 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four AsO4 tetrahedra and an edgeedge with one AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.79 Å. The Ca–F bond length is 2.36 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.96 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.37–2.86 Å. The Ca–F bond length is 2.36 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share an edgeedge with one CaO6F pentagonal bipyramid. There is two shorter (1.71 Å) and two longer (1.73 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 three equivalent CaO6F pentagonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one As5+ atom. F1- is bonded in a trigonal planar geometry to three Ca2+ atoms.
DOI: 10.17188/1269861
title: Materials Data on YbClF by Materials Project

description: YbClF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Yb2+ is bonded in a 9-coordinate geometry to five equivalent Cl1- and four equivalent F1- atoms. There are four shorter (2.92 Å) and one longer (3.14 Å) Yb–Cl bond lengths. All Yb–F bond lengths are 2.31 Å. Cl1- is bonded in a 5-coordinate geometry to five equivalent Yb2+ atoms. F1- is bonded to four equivalent Yb2+ atoms to form a mixture of edge and corner-sharing FYb4 tetrahedra.
DOI: 10.17188/1269862
title: Materials Data on BiS4N3Cl4 by Materials Project

description: N3S4BiCl4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two N3S4 clusters and one BiCl4 ribbon oriented in the (1, 0, 0) direction. In each N3S4 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the second N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the third N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.54 Å) and one longer (1.56 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.33+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one N+2.33+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N+2.33+ atom. In the BiCl4 ribbon, Bi5+ is bonded to six Cl1- atoms to form edge-sharing BiCl6 octahedra. There are a spread of Bi–Cl bond distances ranging from 2.55–3.06 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Bi5+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Bi5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Bi5+ atom.
DOI: 10.17188/1269863
title: Materials Data on RbFeF4 (SG:57) 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: 10.17188/1269864
title: Materials Data on S by Materials Project

description: S is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two S clusters. there are nine inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the second S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the third S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the fourth S site, S is bonded in a water-like geometry to two S atoms. In the fifth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the sixth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.08 Å. In the seventh S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the eighth S site, S is bonded in a water-like geometry to two S atoms. In the ninth S site, S is bonded in a water-like geometry to two S atoms.
DOI: 10.17188/1269866
title: Materials Data on MnP4O11 (SG: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: 10.17188/1269868
title: Materials Data on Pr2Nb11O30 by Materials Project

description: Pr2Nb11O30 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.66 Å. There are three inequivalent Nb+4.91+ sites. In the first Nb+4.91+ site, Nb+4.91+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.93–2.48 Å. In the second Nb+4.91+ site, Nb+4.91+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.53 Å. In the third Nb+4.91+ site, Nb+4.91+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (1.96 Å) and three longer (2.08 Å) Nb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and two Nb+4.91+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three equivalent Nb+4.91+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three equivalent Nb+4.91+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nb+4.91+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.91+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Nb+4.91+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Nb+4.91+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Nb+4.91+ atoms.
DOI: 10.17188/1269869
title: Materials Data on NaBi2AuO5 by Materials Project

description: NaAuBi2O5 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.57 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.03 Å. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Au3+, and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing ONaBi2Au tetrahedra. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Bi3+ atoms to form corner-sharing ONa2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Au3+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1269870
title: Materials Data on GdTaO4 by Materials Project

description: GdTaO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.51 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Ta5+ atom.
DOI: 10.17188/1269871
title: Materials Data on LiNi(PS3)2 by Materials Project

description: LiNi(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one LiNi(PS3)2 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share edges with three equivalent NiS6 octahedra. There are four shorter (2.61 Å) and two longer (2.64 Å) Li–S bond lengths. Ni1+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with three equivalent LiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.36–2.43 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.04 Å) and two longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni1+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni1+, and one P5+ atom.
DOI: 10.17188/1269873
title: Materials Data on Na3Ca2BiO6 by Materials Project

description: Na3Ca2BiO6 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent CaO6 octahedra, corners with two equivalent BiO6 octahedra, edges with two equivalent BiO6 octahedra, edges with five NaO6 octahedra, and edges with five equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Na–O bond distances ranging from 2.45–2.55 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent CaO6 octahedra, edges with two equivalent BiO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are four shorter (2.44 Å) and two longer (2.70 Å) Na–O bond lengths. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four NaO6 octahedra, edges with two equivalent CaO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Ca–O bond distances ranging from 2.37–2.41 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.17 Å) and four longer (2.19 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, two equivalent Ca2+, and one Bi5+ atom to form a mixture of edge and corner-sharing ONa3Ca2Bi octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the second O2- site, O2- is bonded to three Na1+, two equivalent Ca2+, and one Bi5+ atom to form a mixture of edge and corner-sharing ONa3Ca2Bi octahedra. The corner-sharing octahedra tilt angles range from 0–9°.
DOI: 10.17188/1269874
title: Materials Data on NaLaH2S2O9 by Materials Project

description: NaLaH2S2O9 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.91 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.61 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one La3+ and two equivalent H1+ atoms.
DOI: 10.17188/1269875
title: Materials Data on Cu3TeS3Cl by Materials Project

description: CuClCu2TeS3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to three equivalent S2- and one Cl1- atom to form CuS3Cl tetrahedra that share corners with four equivalent TeS3Cl tetrahedra and corners with eight equivalent CuS3Cl tetrahedra. There are two shorter (2.28 Å) and one longer (2.34 Å) Cu–S bond lengths. The Cu–Cl bond length is 2.46 Å. Te4+ is bonded to three equivalent S2- and one Cl1- atom to form distorted TeS3Cl tetrahedra that share corners with twelve equivalent CuS3Cl tetrahedra. All Te–S bond lengths are 2.44 Å. The Te–Cl bond length is 3.25 Å. S2- is bonded to three equivalent Cu1+ and one Te4+ atom to form distorted corner-sharing SCu3Te tetrahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Cu1+ and one Te4+ atom.
DOI: 10.17188/1269876
title: Materials Data on CrBiO3 (SG:161) 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: 10.17188/1269877
title: Materials Data on K2Be2Zn2Si3O11 by Materials Project

description: K2Be2Zn2Si3O11 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.27 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are two shorter (2.65 Å) and four longer (3.00 Å) K–O bond lengths. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.70 Å) Be–O bond length. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are two shorter (1.97 Å) and two longer (2.03 Å) Zn–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent BeO4 tetrahedra, and corners with two equivalent ZnO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra and corners with four equivalent ZnO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, two equivalent Zn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to one K1+, two equivalent Zn2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OKZn2Si tetrahedra.
DOI: 10.17188/1269878
title: Materials Data on Tb3CuGeS7 by Materials Project

description: Tb3CuGeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.26 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.24 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.24 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Tb3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Tb3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Tb3+ and one Cu1+ atom.