cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1722417
title: Materials Data on HC by Materials Project

description: CH is Cubane-like structured and crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two methane molecules. C is bonded in a distorted single-bond geometry to one H atom. The C–H bond length is 1.11 Å. H is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1722418
title: Materials Data on BaMn2O8 by Materials Project

description: Ba(MnO4)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.85 Å) Ba–O bond lengths. Mn7+ is bonded in a tetrahedral geometry to four O2- atoms. All Mn–O bond lengths are 1.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Mn7+ atom.
DOI: 10.17188/1722419
title: Materials Data on Dy4CrGe8 by Materials Project

description: Dy4CrGe8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.94–3.22 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 3.00–3.16 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to four equivalent Cr and ten Ge atoms. All Dy–Cr bond lengths are 3.27 Å. There are a spread of Dy–Ge bond distances ranging from 3.06–3.37 Å. In the fourth Dy site, Dy is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 3.02–3.29 Å. Cr is bonded in a 5-coordinate geometry to four equivalent Dy and five Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.32–2.40 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four Dy and two equivalent Cr atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Dy and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.92 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four Dy and two equivalent Cr atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Dy and four equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Dy, one Cr, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Dy and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.65 Å. In the seventh Ge site, Ge is bonded in a 8-coordinate geometry to six Dy and two equivalent Ge atoms. In the eighth Ge site, Ge is bonded in a 8-coordinate geometry to six Dy and two equivalent Ge atoms.
DOI: 10.17188/1722420
title: Materials Data on HoPd2Pb by Materials Project

description: HoPd2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Pb atoms. All Ho–Pd bond lengths are 2.98 Å. All Ho–Pb bond lengths are 3.44 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Ho and four equivalent Pb atoms. All Pd–Pb bond lengths are 2.98 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Ho and eight equivalent Pd atoms.
DOI: 10.17188/1722421
title: Materials Data on CaGdRh2 by Materials Project

description: CaGdRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ca–Rh bond lengths are 2.98 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Gd–Rh bond lengths are 2.98 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Gd atoms.
DOI: 10.17188/1722423
title: Materials Data on LaH2SNO7 by Materials Project

description: LaNH2SO7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.21–2.94 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, 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 trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.51–1.71 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one La3+, one H1+, and one O2- atom. The O–O bond length is 1.49 Å. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one O2- atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S6+ atom.
DOI: 10.17188/1722424
title: Materials Data on CaBeSi by Materials Project

description: CaBeSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing CaSi6 pentagonal pyramids. All Ca–Si bond lengths are 3.12 Å. Be2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Be–Si bond lengths are 2.26 Å. Si4- is bonded in a distorted trigonal planar geometry to six equivalent Ca2+ and three equivalent Be2+ atoms.
DOI: 10.17188/1722425
title: Materials Data on ZnH16(IO8)2 by Materials Project

description: ZnH16(O8I)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two ZnH16(O8I)2 ribbons oriented in the (-1, 1, 0) direction. Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.14 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Zn and two H atoms. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.94 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.97 Å. In the seventh O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (1.99 Å) and one longer (2.02 Å) O–I bond lengths. In the eighth O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. I is bonded to six O atoms to form edge-sharing IO6 octahedra.
DOI: 10.17188/1722426
title: Materials Data on BaLaMnInO6 by Materials Project

description: BaLaMnInO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent InO6 octahedra. All Ba–O bond lengths are 2.87 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent InO6 octahedra. All La–O bond lengths are 2.87 Å. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent InO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.93 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.13 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Mn4+, and one In3+ atom.
DOI: 10.17188/1722427
title: Materials Data on Tc3Ge by Materials Project

description: Tc3Ge is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Tc+1.33- sites. In the first Tc+1.33- site, Tc+1.33- is bonded in a distorted body-centered cubic geometry to four equivalent Tc+1.33- and four equivalent Ge4+ atoms. All Tc–Tc bond lengths are 2.67 Å. All Tc–Ge bond lengths are 2.67 Å. In the second Tc+1.33- site, Tc+1.33- is bonded in a 8-coordinate geometry to eight equivalent Tc+1.33- and six equivalent Ge4+ atoms. All Tc–Ge bond lengths are 3.08 Å. Ge4+ is bonded in a distorted body-centered cubic geometry to fourteen Tc+1.33- atoms.
DOI: 10.17188/1722428
title: Materials Data on MnHO2 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: 10.17188/1722429
title: Materials Data on Tb2Fe14C by Materials Project

description: Tb2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 2.97–3.23 Å. In the second Tb site, Tb is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Tb–Fe bond distances ranging from 3.00–3.35 Å. The Tb–C bond length is 2.80 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Tb and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.62 Å. In the second Fe site, Fe is bonded to four Tb and eight Fe atoms to form a mixture of face and corner-sharing FeTb4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å. In the third Fe site, Fe is bonded in a water-like geometry to two equivalent Tb, four Fe, and two equivalent C atoms. There are two shorter (2.53 Å) and two longer (2.79 Å) Fe–Fe bond lengths. Both Fe–C bond lengths are 2.03 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Tb and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.75 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to two Tb, seven Fe, and one C atom. The Fe–Fe bond length is 2.59 Å. The Fe–C bond length is 1.98 Å. In the sixth Fe site, Fe is bonded to three Tb and nine Fe atoms to form distorted FeTb3Fe9 cuboctahedra that share corners with fourteen FeTb2Fe10 cuboctahedra, edges with three FeTb3Fe9 cuboctahedra, and faces with twelve FeTb2Fe10 cuboctahedra. The Fe–Fe bond length is 2.40 Å. C is bonded in a 6-coordinate geometry to one Tb and six Fe atoms.
DOI: 10.17188/1722430
title: Materials Data on LiNd9Mo16O35 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: 10.17188/1722431
title: Materials Data on NaEr(MoO4)2 by Materials Project

description: NaEr(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.50 Å) Na–O bond lengths. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Er–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Er3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Er3+, and one Mo6+ atom.
DOI: 10.17188/1722432
title: Materials Data on Co4Re by Materials Project

description: ReCo4 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Re is bonded to six equivalent Re and six equivalent Co atoms to form ReCo6Re6 cuboctahedra that share corners with six equivalent ReCo6Re6 cuboctahedra, corners with six CoCo12 cuboctahedra, edges with six equivalent ReCo6Re6 cuboctahedra, edges with eighteen CoCo9Re3 cuboctahedra, faces with six equivalent ReCo6Re6 cuboctahedra, and faces with twelve equivalent CoCo9Re3 cuboctahedra. All Re–Re bond lengths are 2.60 Å. All Re–Co bond lengths are 2.64 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Re and nine Co atoms to form CoCo9Re3 cuboctahedra that share corners with twelve CoCo9Re3 cuboctahedra, edges with six equivalent ReCo6Re6 cuboctahedra, edges with eighteen CoCo9Re3 cuboctahedra, faces with six equivalent ReCo6Re6 cuboctahedra, and faces with twelve CoCo9Re3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.60 Å) Co–Co bond lengths. In the second Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with three equivalent ReCo6Re6 cuboctahedra, corners with nine CoCo9Re3 cuboctahedra, edges with three equivalent ReCo6Re6 cuboctahedra, edges with twenty-one CoCo9Re3 cuboctahedra, and faces with eighteen CoCo9Re3 cuboctahedra. There are three shorter (2.49 Å) and six longer (2.60 Å) Co–Co bond lengths. In the third Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with three equivalent ReCo6Re6 cuboctahedra, corners with nine CoCo9Re3 cuboctahedra, edges with three equivalent ReCo6Re6 cuboctahedra, edges with twenty-one CoCo9Re3 cuboctahedra, and faces with eighteen CoCo9Re3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.60 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with three equivalent ReCo6Re6 cuboctahedra, corners with nine CoCo9Re3 cuboctahedra, edges with three equivalent ReCo6Re6 cuboctahedra, edges with twenty-one CoCo9Re3 cuboctahedra, and faces with eighteen CoCo9Re3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.48–2.60 Å. In the fifth Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with three equivalent ReCo6Re6 cuboctahedra, corners with nine CoCo9Re3 cuboctahedra, edges with three equivalent ReCo6Re6 cuboctahedra, edges with twenty-one CoCo9Re3 cuboctahedra, and faces with eighteen CoCo9Re3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.48–2.60 Å.
DOI: 10.17188/1722433
title: Materials Data on KNa2Li3Cr2(Si2O5)6 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: 10.17188/1722434
title: Materials Data on Cs3AuF6 by Materials Project

description: Cs3AuF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.81 Å) and two longer (3.15 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 2.83–3.32 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 2.88–3.21 Å. Au3+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are four shorter (1.99 Å) and two longer (2.79 Å) Au–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Au3+ atom. In the second F1- site, F1- is bonded to three Cs1+ and one Au3+ atom to form corner-sharing FCs3Au trigonal pyramids. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Cs1+ and one Au3+ atom.
DOI: 10.17188/1722435
title: Materials Data on Fe2O3F 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: 10.17188/1722436
title: Materials Data on Al2TcPt by Materials Project

description: TcPtAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TcPtAl2 ribbons oriented in the (1, 0, 0) direction. Tc is bonded in a linear geometry to two equivalent Al atoms. Both Tc–Al bond lengths are 2.42 Å. Pt is bonded in a linear geometry to two equivalent Al atoms. Both Pt–Al bond lengths are 2.35 Å. Al is bonded in a linear geometry to one Tc and one Pt atom.
DOI: 10.17188/1722437
title: Materials Data on MgSi2NiO6 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: 10.17188/1722438
title: Materials Data on La16Mn15O48 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: 10.17188/1722439
title: Materials Data on Li7Mn8O20 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: 10.17188/1722440
title: Materials Data on Sm2ZnTe2(SO7)2 by Materials Project

description: Sm2ZnTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.61 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.16 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is three shorter (1.48 Å) and one longer (1.51 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Zn2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+, one Zn2+, and one Te4+ atom.
DOI: 10.17188/1722441
title: Materials Data on TlCu2(SeO5)2 by Materials Project

description: Cu2Tl(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu+2.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.57 Å. Tl3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Tl–O bond lengths are 2.91 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Se–O bond distances ranging from 1.64–1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu+2.50+ and one Se6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.50+, one Tl3+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cu+2.50+ atoms.