cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202995
title: Materials Data on Ba5(TiN3)2 by Materials Project

description: Ba5(TiN3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.76–3.43 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.30 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.77–3.18 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.65–3.08 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.69–3.05 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four N3- atoms to form corner-sharing TiN4 tetrahedra. There are a spread of Ti–N bond distances ranging from 1.91–1.98 Å. In the second Ti4+ site, Ti4+ is bonded to four N3- atoms to form corner-sharing TiN4 tetrahedra. There are a spread of Ti–N bond distances ranging from 1.89–2.02 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Ti4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Ti4+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Ti4+ atom. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Ti4+ atom. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+ and two Ti4+ atoms. In the sixth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four Ba2+ and two Ti4+ atoms.
DOI: 10.17188/1202996
title: Materials Data on Ba(NiP2)2 by Materials Project

description: Ba(NiP2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to sixteen equivalent P1- atoms. There are eight shorter (3.30 Å) and eight longer (3.70 Å) Ba–P bond lengths. Ni1+ is bonded to four equivalent P1- atoms to form edge-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.23 Å. P1- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ni1+ atoms.
DOI: 10.17188/1202997
title: Materials Data on DySBr by Materials Project

description: DySBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one DySBr sheet oriented in the (0, 0, 1) direction. Dy3+ is bonded to four equivalent S2- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing DyS4Br2 octahedra. The corner-sharing octahedral tilt angles are 21°. There are two shorter (2.73 Å) and two longer (2.74 Å) Dy–S bond lengths. Both Dy–Br bond lengths are 2.83 Å. S2- is bonded to four equivalent Dy3+ atoms to form a mixture of edge and corner-sharing SDy4 trigonal pyramids. Br1- is bonded in an L-shaped geometry to two equivalent Dy3+ atoms.
DOI: 10.17188/1202998
title: Materials Data on DySI by Materials Project

description: DySI crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one DySI sheet oriented in the (0, 0, 1) direction. Dy3+ is bonded to four equivalent S2- and two equivalent I1- atoms to form a mixture of edge and corner-sharing DyS4I2 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two shorter (2.73 Å) and two longer (2.74 Å) Dy–S bond lengths. Both Dy–I bond lengths are 3.06 Å. S2- is bonded to four equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing SDy4 trigonal pyramids. I1- is bonded in an L-shaped geometry to two equivalent Dy3+ atoms.
DOI: 10.17188/1202999
title: Materials Data on Dy(SiRh)2 by Materials Project

description: Dy(RhSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Si atoms. All Dy–Rh bond lengths are 3.22 Å. All Dy–Si bond lengths are 3.12 Å. Rh is bonded to four equivalent Dy and four equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing RhDy4Si4 tetrahedra. All Rh–Si bond lengths are 2.40 Å. Si is bonded in a 9-coordinate geometry to four equivalent Dy, four equivalent Rh, and one Si atom. The Si–Si bond length is 2.43 Å.
DOI: 10.17188/1203000
title: Materials Data on KC8 by Materials Project

description: KC8 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded to twelve C+0.12- atoms to form edge-sharing KC12 cuboctahedra. There are eight shorter (3.04 Å) and four longer (3.06 Å) K–C bond lengths. There are two inequivalent C+0.12- sites. In the first C+0.12- site, C+0.12- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and three C+0.12- atoms. There is two shorter (1.43 Å) and one longer (1.44 Å) C–C bond length. In the second C+0.12- site, C+0.12- is bonded in a distorted trigonal planar geometry to one K1+ and three C+0.12- atoms. The C–C bond length is 1.43 Å.
DOI: 10.17188/1203001
title: Materials Data on Ga2TeO6 by Materials Project

description: Ga2TeO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent GaO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one GaO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are two shorter (1.99 Å) and four longer (2.01 Å) Ga–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with eight equivalent GaO6 octahedra and edges with two equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is four shorter (1.95 Å) and two longer (1.97 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Te6+ atom.
DOI: 10.17188/1203002
title: Materials Data on Sn4OF6 by Materials Project

description: Sn4OF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The Sn–O bond length is 2.10 Å. There are a spread of Sn–F bond distances ranging from 2.17–2.45 Å. In the second Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to one O2- and three F1- atoms. The Sn–O bond length is 2.10 Å. There are a spread of Sn–F bond distances ranging from 2.13–2.42 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The Sn–O bond length is 2.10 Å. There are a spread of Sn–F bond distances ranging from 2.14–2.60 Å. In the fourth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.11–2.32 Å. O2- is bonded in a trigonal planar geometry to three Sn2+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sn2+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sn2+ atoms.
DOI: 10.17188/1203003
title: Materials Data on Br2O3 by Materials Project

description: O3Br2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four O3Br2 clusters and two O3Br2 ribbons oriented in the (0, 1, 0) direction. In each O3Br2 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Br atoms. There is one shorter (1.89 Å) and one longer (1.90 Å) O–Br bond length. In the second O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. In the third O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one O atom. In the second Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms. In each O3Br2 ribbon, there are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Br atoms. There are one shorter (1.66 Å) and one longer (2.49 Å) O–Br bond lengths. In the second O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.64 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two Br atoms. There is one shorter (1.85 Å) and one longer (1.94 Å) O–Br bond length. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two O atoms. In the second Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1203004
title: Materials Data on Ta2Te5Pd3 by Materials Project

description: Ta2Pd3Te5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ta2Pd3Te5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to five Pd and five Te atoms. There are a spread of Ta–Pd bond distances ranging from 2.82–3.03 Å. There are a spread of Ta–Te bond distances ranging from 2.84–2.88 Å. In the second Ta site, Ta is bonded in a 10-coordinate geometry to five Pd and five Te atoms. There are a spread of Ta–Pd bond distances ranging from 2.84–3.05 Å. There are a spread of Ta–Te bond distances ranging from 2.84–2.88 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four Ta and four Te atoms. There are a spread of Pd–Te bond distances ranging from 2.65–2.67 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Ta, two equivalent Pd, and four Te atoms. Both Pd–Pd bond lengths are 2.71 Å. There are a spread of Pd–Te bond distances ranging from 2.68–3.09 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to three Ta, two equivalent Pd, and four Te atoms. There are a spread of Pd–Te bond distances ranging from 2.68–3.06 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and three Pd atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and three Pd atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and two Pd atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to two Ta and two equivalent Pd atoms. In the fifth Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and two Pd atoms.
DOI: 10.17188/1203005
title: Materials Data on Nb3TeCl7 by Materials Project

description: Nb3TeCl7 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two Nb3TeCl7 sheets oriented in the (0, 0, 1) direction. Nb3+ is bonded to one Te2- and five Cl1- atoms to form distorted edge-sharing NbTeCl5 octahedra. The Nb–Te bond length is 2.73 Å. There are a spread of Nb–Cl bond distances ranging from 2.44–2.72 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent Nb3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms.
DOI: 10.17188/1203006
title: Materials Data on U4Te3O4 by Materials Project

description: U4O4Te3 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two U4O4Te3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent U+3.50+ sites. In the first U+3.50+ site, U+3.50+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All U–Te bond lengths are 3.39 Å. All U–O bond lengths are 2.27 Å. In the second U+3.50+ site, U+3.50+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All U–Te bond lengths are 3.19 Å. All U–O bond lengths are 2.40 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to eight equivalent U+3.50+ and eight equivalent O2- atoms. All Te–O bond lengths are 3.62 Å. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four equivalent U+3.50+ atoms. O2- is bonded to four U+3.50+ and two equivalent Te2- atoms to form a mixture of face, edge, and corner-sharing OU4Te2 tetrahedra.
DOI: 10.17188/1203007
title: Materials Data on ScSnAu by Materials Project

description: ScAuSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc is bonded to four equivalent Au and six equivalent Sn atoms to form a mixture of distorted face and corner-sharing ScSn6Au4 tetrahedra. All Sc–Au bond lengths are 2.82 Å. All Sc–Sn bond lengths are 3.26 Å. Au is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Sn atoms. All Au–Sn bond lengths are 2.82 Å. Sn is bonded in a 4-coordinate geometry to six equivalent Sc and four equivalent Au atoms.
DOI: 10.17188/1203009
title: Materials Data on HfAg2S3 by Materials Project

description: Ag2HfS3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with eight equivalent AgS4 tetrahedra and edges with three equivalent HfS6 octahedra. There are four shorter (2.56 Å) and two longer (2.58 Å) Hf–S bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (2.57 Å) and two longer (2.77 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with eight equivalent HfS6 octahedra and corners with two equivalent AgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Ag–S bond distances ranging from 2.55–2.67 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Hf4+ and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SHf2Ag2 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Hf4+ and three Ag1+ atoms.
DOI: 10.17188/1203010
title: Materials Data on BiTeCl by Materials Project

description: BiTeCl is alpha As-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two BiTeCl sheets oriented in the (0, 0, 1) direction. Bi3+ is bonded to three equivalent Te2- and three equivalent Cl1- atoms to form edge-sharing BiTe3Cl3 octahedra. All Bi–Te bond lengths are 3.05 Å. All Bi–Cl bond lengths are 2.98 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1203011
title: Materials Data on Si2NiP3 by Materials Project

description: NiSi2P3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional and consists of two nickel molecules and one Si2P3 framework. In the Si2P3 framework, Si4- is bonded to four P+2.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.26–2.29 Å. There are two inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the second P+2.33+ site, P+2.33+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms.
DOI: 10.17188/1203012
title: Materials Data on Bi3NF6 by Materials Project

description: Bi3NF6 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five F1- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) Bi–N bond lengths. There are a spread of Bi–F bond distances ranging from 2.26–2.94 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.28–2.46 Å. N3- is bonded to four equivalent Bi3+ atoms to form distorted edge-sharing NBi4 tetrahedra. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms.
DOI: 10.17188/1203013
title: Materials Data on NaSn2Cl5 by Materials Project

description: NaSn2Cl5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent SnCl5 square pyramids and edges with two equivalent NaCl6 octahedra. There are a spread of Na–Cl bond distances ranging from 2.85–2.90 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five Cl1- atoms to form SnCl5 square pyramids that share corners with four equivalent NaCl6 octahedra and an edgeedge with one SnCl5 square pyramid. The corner-sharing octahedra tilt angles range from 54–78°. There are a spread of Sn–Cl bond distances ranging from 2.57–3.06 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are one shorter (2.60 Å) and two longer (2.62 Å) Sn–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Sn2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Sn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Sn2+ atom.
DOI: 10.17188/1203014
title: Materials Data on Mg2SiO4 by Materials Project

description: Mg2SiO4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Mg–O bond distances ranging from 2.07–2.24 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form distorted corner-sharing OMg3Si trigonal pyramids.
DOI: 10.17188/1203016
title: Materials Data on P4N6O by Materials Project

description: P4ON6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with four equivalent PN3O tetrahedra and an edgeedge with one PN4 tetrahedra. There is two shorter (1.57 Å) and two longer (1.71 Å) P–N bond length. In the second P5+ site, P5+ is bonded to three N3- and one O2- atom to form corner-sharing PN3O tetrahedra. There is two shorter (1.57 Å) and one longer (1.67 Å) P–N bond length. The P–O bond length is 1.59 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to three P5+ atoms. O2- is bonded in a linear geometry to two equivalent P5+ atoms.
DOI: 10.17188/1203017
title: Materials Data on PdSO4 by Materials Project

description: PdSO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.05 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one S6+ atom.
DOI: 10.17188/1203018
title: Materials Data on Tl2PdSe2 by Materials Project

description: PdTl2Se2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Pd2+ is bonded to two equivalent Tl1+ and four equivalent Se2- atoms to form edge-sharing PdTl2Se4 octahedra. Both Pd–Tl bond lengths are 3.00 Å. All Pd–Se bond lengths are 2.52 Å. Tl1+ is bonded in a 5-coordinate geometry to one Pd2+ and four equivalent Se2- atoms. There are two shorter (3.32 Å) and two longer (3.34 Å) Tl–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to two equivalent Pd2+ and four equivalent Tl1+ atoms.