cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1695902
title: Materials Data on ZrGaRu2 by Materials Project

description: ZrRu2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrRu2Ga ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Ru atoms. Both Zr–Ru bond lengths are 2.25 Å. Ru is bonded in a linear geometry to one Zr and one Ga atom. The Ru–Ga bond length is 2.48 Å. Ga is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1695903
title: Materials Data on Mg2TiFe3S8 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: 10.17188/1695904
title: Materials Data on Ca3Sn2S7 by Materials Project

description: Ca3Sn2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.77–3.41 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.78–3.37 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.79–3.04 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.38–2.49 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.37–2.51 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted corner-sharing SCa2Sn2 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with three equivalent SCa2Sn2 trigonal pyramids and an edgeedge with one SCa3Sn tetrahedra. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Sn4+ atom.
DOI: 10.17188/1695905
title: Materials Data on YBi(OF)2 by Materials Project

description: YBi(OF)2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Y–O bond lengths are 2.43 Å. All Y–F bond lengths are 2.32 Å. Bi3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Bi–O bond lengths are 2.40 Å. All Bi–F bond lengths are 2.52 Å. O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form distorted corner-sharing OY2Bi2 tetrahedra. F1- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1695906
title: Materials Data on Ti5TlS8 by Materials Project

description: Ti5TlS8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–S bond distances ranging from 2.38–2.52 Å. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–S bond distances ranging from 2.39–2.54 Å. In the third Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.44–2.47 Å. Tl1+ is bonded in a 12-coordinate geometry to ten S2- atoms. There are a spread of Tl–S bond distances ranging from 3.41–3.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ti3+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ti3+ and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Ti3+ and two equivalent Tl1+ atoms. In the fourth S2- site, S2- is bonded to five Ti3+ atoms to form distorted edge-sharing STi5 trigonal bipyramids.
DOI: 10.17188/1695908
title: Materials Data on SrSm3 by Materials Project

description: SrSm3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Sm atoms to form SrSm12 cuboctahedra that share corners with twelve equivalent SrSm12 cuboctahedra, edges with twenty-four equivalent SmSr4Sm8 cuboctahedra, faces with six equivalent SrSm12 cuboctahedra, and faces with twelve equivalent SmSr4Sm8 cuboctahedra. All Sr–Sm bond lengths are 3.73 Å. Sm is bonded to four equivalent Sr and eight equivalent Sm atoms to form SmSr4Sm8 cuboctahedra that share corners with twelve equivalent SmSr4Sm8 cuboctahedra, edges with eight equivalent SrSm12 cuboctahedra, edges with sixteen equivalent SmSr4Sm8 cuboctahedra, faces with four equivalent SrSm12 cuboctahedra, and faces with fourteen equivalent SmSr4Sm8 cuboctahedra. All Sm–Sm bond lengths are 3.73 Å.
DOI: 10.17188/1695909
title: Materials Data on LiCr2(PO4)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: 10.17188/1695910
title: Materials Data on DyAgSn2 by Materials Project

description: DyAgSn2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded to four equivalent Ag and eight equivalent Sn atoms to form DyAg4Sn8 cuboctahedra that share corners with twelve equivalent DyAg4Sn8 cuboctahedra, edges with eight equivalent AgDy4Sn8 cuboctahedra, edges with sixteen equivalent SnDy4Ag4Sn4 cuboctahedra, faces with four equivalent AgDy4Sn8 cuboctahedra, faces with six equivalent DyAg4Sn8 cuboctahedra, and faces with eight equivalent SnDy4Ag4Sn4 cuboctahedra. All Dy–Ag bond lengths are 3.28 Å. All Dy–Sn bond lengths are 3.21 Å. Ag is bonded to four equivalent Dy and eight equivalent Sn atoms to form AgDy4Sn8 cuboctahedra that share corners with twelve equivalent AgDy4Sn8 cuboctahedra, edges with eight equivalent DyAg4Sn8 cuboctahedra, edges with sixteen equivalent SnDy4Ag4Sn4 cuboctahedra, faces with four equivalent DyAg4Sn8 cuboctahedra, faces with six equivalent AgDy4Sn8 cuboctahedra, and faces with eight equivalent SnDy4Ag4Sn4 cuboctahedra. All Ag–Sn bond lengths are 3.21 Å. Sn is bonded to four equivalent Dy, four equivalent Ag, and four equivalent Sn atoms to form distorted SnDy4Ag4Sn4 cuboctahedra that share corners with twelve equivalent SnDy4Ag4Sn4 cuboctahedra, edges with eight equivalent DyAg4Sn8 cuboctahedra, edges with eight equivalent AgDy4Sn8 cuboctahedra, edges with eight equivalent SnDy4Ag4Sn4 cuboctahedra, faces with four equivalent DyAg4Sn8 cuboctahedra, faces with four equivalent AgDy4Sn8 cuboctahedra, and faces with ten equivalent SnDy4Ag4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.28 Å.
DOI: 10.17188/1695911
title: Materials Data on Ba2CaNbO6 by Materials Project

description: Ba2CaNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent NbO6 octahedra. All Ba–O bond lengths are 3.05 Å. Ca is bonded to six equivalent O atoms to form CaO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.30 Å. Nb is bonded to six equivalent O atoms to form NbO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.01 Å. O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Nb atom.
DOI: 10.17188/1695912
title: Materials Data on Nd5Tl3 by Materials Project

description: Nd5Tl3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of Nd–Tl bond distances ranging from 3.28–3.66 Å. In the second Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Nd and four equivalent Tl atoms. Both Nd–Nd bond lengths are 3.18 Å. All Nd–Tl bond lengths are 3.26 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to ten Nd atoms. In the second Tl site, Tl is bonded in a 10-coordinate geometry to eight equivalent Nd and two equivalent Tl atoms. Both Tl–Tl bond lengths are 3.18 Å.
DOI: 10.17188/1695913
title: Materials Data on ThCrSb3 by Materials Project

description: ThCrSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine Sb+2.33- atoms. There are a spread of Th–Sb bond distances ranging from 3.24–3.34 Å. Cr3+ is bonded to six Sb+2.33- atoms to form a mixture of corner, edge, and face-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are four shorter (2.71 Å) and two longer (2.82 Å) Cr–Sb bond lengths. There are three inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent Sb+2.33- atoms. There are two shorter (3.10 Å) and two longer (3.16 Å) Sb–Sb bond lengths. In the second Sb+2.33- site, Sb+2.33- is bonded in a 5-coordinate geometry to one Th4+ and four equivalent Cr3+ atoms. In the third Sb+2.33- site, Sb+2.33- is bonded in a 6-coordinate geometry to four equivalent Th4+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1695914
title: Materials Data on RbAl(SO4)2 by Materials Project

description: RbAl(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent AlO6 octahedra. There are six shorter (3.05 Å) and six longer (3.39 Å) Rb–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Al–O bond lengths are 1.90 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent AlO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 25°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Al3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom.
DOI: 10.17188/1695915
title: Materials Data on Hf(WO4)2 by Materials Project

description: HfW2O8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with three equivalent WO4 tetrahedra and corners with three equivalent WO5 trigonal bipyramids. There are three shorter (2.04 Å) and three longer (2.11 Å) Hf–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent HfO6 octahedra and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There is one shorter (1.78 Å) and three longer (1.83 Å) W–O bond length. In the second W6+ site, W6+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share corners with three equivalent HfO6 octahedra and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of W–O bond distances ranging from 1.75–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two W6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Hf4+ and one W6+ atom.
DOI: 10.17188/1695916
title: Materials Data on KSc(BH4)4 by Materials Project

description: KSc(BH4)4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two KSc(BH4)4 ribbons oriented in the (0, 0, 1) direction. K1+ is bonded in a bent 150 degrees geometry to two H+0.50+ atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) K–H bond lengths. Sc3+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are a spread of Sc–H bond distances ranging from 2.10–2.43 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.24 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. In the third B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. There are ten inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sc3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted bent 150 degrees geometry to one K1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Sc3+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sc3+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a distorted bent 150 degrees geometry to one K1+ and one B3- atom.
DOI: 10.17188/1695917
title: Materials Data on TbAl3Ag by Materials Project

description: TbAgAl3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to four equivalent Ag and twelve Al atoms. There are two shorter (3.51 Å) and two longer (3.52 Å) Tb–Ag bond lengths. There are a spread of Tb–Al bond distances ranging from 3.21–3.53 Å. Ag is bonded to four equivalent Tb and eight Al atoms to form distorted AgTb4Al8 cuboctahedra that share corners with four equivalent AlTb4Al4Ag4 cuboctahedra, corners with twelve equivalent AgTb4Al8 cuboctahedra, edges with two equivalent AlTb4Al4Ag4 cuboctahedra, faces with four equivalent AgTb4Al8 cuboctahedra, and faces with four equivalent AlTb4Al4Ag4 cuboctahedra. There are a spread of Ag–Al bond distances ranging from 2.62–2.96 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Tb, four equivalent Ag, and four Al atoms to form AlTb4Al4Ag4 cuboctahedra that share corners with four equivalent AgTb4Al8 cuboctahedra, corners with twelve equivalent AlTb4Al4Ag4 cuboctahedra, edges with two equivalent AgTb4Al8 cuboctahedra, faces with four equivalent AgTb4Al8 cuboctahedra, and faces with four equivalent AlTb4Al4Ag4 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to four equivalent Tb, two equivalent Ag, and three Al atoms. The Al–Al bond length is 2.48 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to four equivalent Tb, two equivalent Ag, and three Al atoms.
DOI: 10.17188/1695918
title: Materials Data on TbSb2Pd by Materials Project

description: TbPdSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.28 Å) and four longer (3.30 Å) Tb–Sb bond lengths. Pd2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.72 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.18 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Pd2+ atoms.
DOI: 10.17188/1695919
title: Materials Data on SiO2 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: 10.17188/1695920
title: Materials Data on Y2MnSi2 by Materials Project

description: Y2MnSi2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Y2MnSi2 cluster. Y3+ is bonded in a single-bond geometry to one Si4- atom. The Y–Si bond length is 2.86 Å. Mn2+ is bonded in a linear geometry to two equivalent Si4- atoms. Both Mn–Si bond lengths are 2.31 Å. Si4- is bonded in a distorted linear geometry to one Y3+ and one Mn2+ atom.
DOI: 10.17188/1695921
title: Materials Data on YbSi3C4 by Materials Project

description: Si3YbC4 is lead oxide-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Yb3+ is bonded in a distorted rectangular see-saw-like geometry to four C+3.75- atoms. There are three shorter (2.36 Å) and one longer (2.48 Å) Yb–C bond lengths. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C+3.75- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.95 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded to four C+3.75- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.91 Å) and one longer (1.92 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C+3.75- atoms to form corner-sharing SiC4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.92 Å) Si–C bond length. There are four inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C+3.75- site, C+3.75- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C+3.75- site, C+3.75- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Yb3+ and one Si4+ atom. In the fourth C+3.75- site, C+3.75- is bonded to one Yb3+ and three equivalent Si4+ atoms to form corner-sharing CYbSi3 tetrahedra.
DOI: 10.17188/1695922
title: Materials Data on Si(H3C)2 by Materials Project

description: Si(CH3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen dimethylsilane molecules; four silane, methyl- molecules; eight silicon molecules; and twenty trimethylsilyl radical molecules.
DOI: 10.17188/1695923
title: Materials Data on Tb5(In2Ni)2 by Materials Project

description: Tb5(NiIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.24 Å) and four longer (3.34 Å) Tb–In bond lengths. In the second Tb site, Tb is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. There are two shorter (2.92 Å) and two longer (2.95 Å) Tb–Ni bond lengths. There are a spread of Tb–In bond distances ranging from 3.26–3.38 Å. In the third Tb site, Tb is bonded in a 8-coordinate geometry to two equivalent Ni and six In atoms. Both Tb–Ni bond lengths are 2.77 Å. There are a spread of Tb–In bond distances ranging from 3.19–3.45 Å. Ni is bonded in a 6-coordinate geometry to six Tb and two In atoms. There are one shorter (2.85 Å) and one longer (2.94 Å) Ni–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to eight Tb and one Ni atom. In the second In site, In is bonded in a 9-coordinate geometry to eight Tb and one Ni atom.
DOI: 10.17188/1695924
title: Materials Data on Ce2Te5 by Materials Project

description: Ce2Te5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Ce2Te5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine Te+1.60- atoms. There are a spread of Ce–Te bond distances ranging from 3.24–3.33 Å. In the second Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine Te+1.60- atoms. There are five shorter (3.24 Å) and four longer (3.32 Å) Ce–Te bond lengths. There are five inequivalent Te+1.60- sites. In the first Te+1.60- site, Te+1.60- is bonded in a 2-coordinate geometry to two equivalent Ce4+ and four equivalent Te+1.60- atoms. All Te–Te bond lengths are 3.12 Å. In the second Te+1.60- site, Te+1.60- is bonded in a 2-coordinate geometry to two equivalent Ce4+ and four equivalent Te+1.60- atoms. In the third Te+1.60- site, Te+1.60- is bonded in a 8-coordinate geometry to four equivalent Ce4+ and four equivalent Te+1.60- atoms. All Te–Te bond lengths are 3.12 Å. In the fourth Te+1.60- site, Te+1.60- is bonded to five Ce4+ atoms to form a mixture of distorted corner and edge-sharing TeCe5 trigonal bipyramids. In the fifth Te+1.60- site, Te+1.60- is bonded to five Ce4+ atoms to form a mixture of distorted corner and edge-sharing TeCe5 trigonal bipyramids.