cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652665
title: Materials Data on NdAlSn by Materials Project

description: NdAlSn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded to six equivalent Al and six equivalent Sn atoms to form a mixture of edge and face-sharing NdAl6Sn6 cuboctahedra. All Nd–Al bond lengths are 3.38 Å. All Nd–Sn bond lengths are 3.38 Å. Al is bonded in a distorted trigonal planar geometry to six equivalent Nd and three equivalent Sn atoms. All Al–Sn bond lengths are 2.65 Å. Sn is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Al atoms.
DOI: 10.17188/1652666
title: Materials Data on Sr2CaSbO6 by Materials Project

description: Sr2CaSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.99 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Ca–O bond distances ranging from 2.31–2.33 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. All Sb–O bond lengths are 2.01 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three equivalent Sr, one Ca, and one Sb atom. In the second O site, O is bonded to two equivalent Sr, one Ca, and one Sb atom to form distorted corner-sharing OSr2CaSb tetrahedra. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Sr, one Ca, and one Sb atom.
DOI: 10.17188/1652667
title: Materials Data on LiV5O10 by Materials Project

description: LiV5O10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.61 Å. There are five inequivalent V+3.80+ sites. In the first V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of V–O bond distances ranging from 1.92–1.99 Å. In the second V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of V–O bond distances ranging from 1.90–2.04 Å. In the third V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of V–O bond distances ranging from 1.99–2.05 Å. In the fourth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of V–O bond distances ranging from 1.89–2.06 Å. In the fifth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of V–O bond distances ranging from 1.90–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.80+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three V+3.80+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three V+3.80+ atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted square co-planar geometry to one Li1+ and three V+3.80+ atoms.
DOI: 10.17188/1652669
title: Materials Data on Ti5MnSn3 by Materials Project

description: Ti5MnSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Mn and five equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing TiMn2Sn5 pentagonal bipyramids. Both Ti–Mn bond lengths are 2.45 Å. There are a spread of Ti–Sn bond distances ranging from 2.85–3.01 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Sn atoms. Both Ti–Ti bond lengths are 2.74 Å. All Ti–Sn bond lengths are 2.88 Å. Mn is bonded to six equivalent Ti atoms to form distorted face-sharing MnTi6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1652670
title: Materials Data on SrLa3Cr4O12 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: 10.17188/1652671
title: Materials Data on V2H28C12Cl2O7 by Materials Project

description: (VC2H4O3Cl)2(CH3)4(CH2)2CH3CHO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethyl ether molecules, eight methane molecules, sixteen methane molecules, and four VC2H4O3Cl clusters. In each VC2H4O3Cl cluster, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of V–O bond distances ranging from 1.62–2.08 Å. The V–Cl bond length is 2.28 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of V–O bond distances ranging from 1.61–2.06 Å. The V–Cl bond length is 2.29 Å. There are four inequivalent C+1.83- sites. In the first C+1.83- site, C+1.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the second C+1.83- site, C+1.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the third C+1.83- site, C+1.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the fourth C+1.83- site, C+1.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one C+1.83- atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one C+1.83- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C+1.83- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C+1.83- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1652672
title: Materials Data on NdMn4(CuO4)3 by Materials Project

description: NdCu3Mn4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent O2- atoms to form NdO12 cuboctahedra that share faces with eight equivalent MnO6 octahedra. All Nd–O bond lengths are 2.61 Å. Mn+4.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Mn–O bond lengths are 2.00 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. O2- is bonded in a 3-coordinate geometry to one Nd3+, two equivalent Mn+4.50+, and one Cu1+ atom.
DOI: 10.17188/1652675
title: Materials Data on HfTiW4 by Materials Project

description: HfTiW4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Ti and twelve equivalent W atoms. All Hf–Ti bond lengths are 3.27 Å. All Hf–W bond lengths are 3.13 Å. Ti is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent W atoms. All Ti–W bond lengths are 3.13 Å. W is bonded to three equivalent Hf, three equivalent Ti, and six equivalent W atoms to form a mixture of face, edge, and corner-sharing WHf3Ti3W6 cuboctahedra. All W–W bond lengths are 2.67 Å.
DOI: 10.17188/1652676
title: Materials Data on Cs2HgCl4 by Materials Project

description: Cs2HgCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–4.01 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.55–3.71 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.43–4.15 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.60–4.03 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.48–2.58 Å. In the second Hg2+ site, Hg2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.51–2.55 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Hg2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Hg2+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Hg2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+ and one Hg2+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom.
DOI: 10.17188/1652677
title: Materials Data on Mn2PHO3F2 by Materials Project

description: Mn2PHO3F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to three O2- and three equivalent F1- atoms to form MnO3F3 octahedra that share corners with five equivalent MnO3F3 octahedra, corners with three equivalent PHO3 tetrahedra, and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Mn–O bond distances ranging from 2.17–2.26 Å. There are a spread of Mn–F bond distances ranging from 2.16–2.19 Å. P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with six equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. The P–H bond length is 1.40 Å. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. H1- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn2+ and one P5+ atom. F1- is bonded in a distorted trigonal planar geometry to three equivalent Mn2+ atoms.
DOI: 10.17188/1652679
title: Materials Data on NaPb2IO6 by Materials Project

description: NaPb2O6I is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent IO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.25 Å. Pb3+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent NaO6 octahedra, and faces with four equivalent IO6 octahedra. All Pb–O bond lengths are 2.93 Å. O2- is bonded in a linear geometry to one Na1+, four equivalent Pb3+, and one I5+ atom. The O–I bond length is 1.90 Å. I5+ is bonded to six equivalent O2- atoms to form IO6 octahedra that share corners with six equivalent NaO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1652681
title: Materials Data on Er4CuGe8 by Materials Project

description: Er4CuGe8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.95–3.23 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.93–3.09 Å. In the third Er site, Er is bonded in a 8-coordinate geometry to four equivalent Cu and ten Ge atoms. All Er–Cu bond lengths are 3.08 Å. There are a spread of Er–Ge bond distances ranging from 3.03–3.35 Å. In the fourth Er site, Er is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.95–3.23 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Er and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.32–2.46 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Er, two equivalent Cu, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.83 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Er and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.83 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four Er, two equivalent Cu, and four equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Er and four equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Er, one Cu, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Er and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the seventh Ge site, Ge is bonded in a 8-coordinate geometry to six Er and two equivalent Ge atoms. In the eighth Ge site, Ge is bonded in a 4-coordinate geometry to six Er and two equivalent Ge atoms.
DOI: 10.17188/1652682
title: Materials Data on KCrP2O7 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: 10.17188/1652684
title: Materials Data on Al2(CuO2)3 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: 10.17188/1652685
title: Materials Data on Gd2Ni2Sn by Materials Project

description: Gd2Ni2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (2.98 Å) and four longer (2.99 Å) Gd–Ni bond lengths. There are two shorter (3.28 Å) and two longer (3.33 Å) Gd–Sn bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Gd, one Ni, and two equivalent Sn atoms. The Ni–Ni bond length is 2.41 Å. Both Ni–Sn bond lengths are 2.71 Å. Sn is bonded to eight equivalent Gd and four equivalent Ni atoms to form a mixture of edge and face-sharing SnGd8Ni4 cuboctahedra.
DOI: 10.17188/1652686
title: Materials Data on MnAgPd2 by Materials Project

description: MnPd2Ag crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MnPd2Ag ribbons oriented in the (1, 0, 0) direction. Mn is bonded in a linear geometry to two equivalent Pd atoms. Both Mn–Pd bond lengths are 2.36 Å. Pd is bonded in a linear geometry to one Mn and one Ag atom. The Pd–Ag bond length is 2.66 Å. Ag is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1652687
title: Materials Data on PmEuHg2 by Materials Project

description: EuPmHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Eu–Hg bond lengths are 3.37 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Pm–Hg bond lengths are 3.37 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Pm atoms.
DOI: 10.17188/1652688
title: Materials Data on ZrU by Materials Project

description: UZr is Protactinium-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U is bonded in a 10-coordinate geometry to six equivalent U and four equivalent Zr atoms. There are four shorter (3.02 Å) and two longer (3.04 Å) U–U bond lengths. All U–Zr bond lengths are 3.14 Å. Zr is bonded in a 10-coordinate geometry to four equivalent U and six equivalent Zr atoms. There are four shorter (3.02 Å) and two longer (3.04 Å) Zr–Zr bond lengths.
DOI: 10.17188/1652689
title: Materials Data on UMo by Materials Project

description: U(Mo) crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four U(Mo) ribbons oriented in the (1, 0, 0) direction. U is bonded in a 2-coordinate geometry to two equivalent Mo atoms. There are one shorter (2.63 Å) and one longer (2.67 Å) U–Mo bond lengths. Mo is bonded in a 2-coordinate geometry to two equivalent U atoms.
DOI: 10.17188/1652691
title: Materials Data on La6Mg23P by Materials Project

description: Mg23La6P crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to seven Mg and three equivalent La atoms. There are one shorter (3.06 Å) and six longer (3.20 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.59 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent La atoms to form MgLa4Mg8 cuboctahedra that share corners with four equivalent MgLa4Mg8 cuboctahedra, edges with two equivalent PLa6 octahedra, and faces with eight equivalent MgLa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.99 Å. All Mg–La bond lengths are 3.72 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Mg site, Mg is bonded in a distorted q6 geometry to nine Mg and three equivalent La atoms. All Mg–Mg bond lengths are 3.18 Å. All Mg–La bond lengths are 3.60 Å. La is bonded in a single-bond geometry to twelve Mg and one P atom. The La–P bond length is 2.96 Å. P is bonded to six equivalent La atoms to form PLa6 octahedra that share edges with twelve equivalent MgLa4Mg8 cuboctahedra.
DOI: 10.17188/1652692
title: Materials Data on Li4Mn2Cu3Sn3O16 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: 10.17188/1652694
title: Materials Data on Ba3NiSb2O9 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: 10.17188/1652695
title: Materials Data on NaTlO2 by Materials Project

description: NaTlO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.26 Å) and four longer (2.44 Å) Na–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six equivalent TlO6 octahedra, edges with four equivalent TlO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.26 Å) and four longer (2.44 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and four equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Tl3+ atoms to form ONa4Tl2 octahedra that share corners with six equivalent ONa4Tl2 octahedra and edges with twelve ONa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°.