cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681819
title: Materials Data on ZrTaN2 by Materials Project

description: ZrTaN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with six equivalent ZrN6 octahedra, and edges with six equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Zr–N bond lengths are 2.31 Å. Ta4+ is bonded to six equivalent N3- atoms to form TaN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with six equivalent ZrN6 octahedra, and edges with six equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ta–N bond lengths are 2.21 Å. N3- is bonded to three equivalent Zr2+ and three equivalent Ta4+ atoms to form a mixture of edge and corner-sharing NZr3Ta3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1681820
title: Materials Data on NbC by Materials Project

description: NbC is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb4+ is bonded to six equivalent C4- atoms to form a mixture of distorted corner and edge-sharing NbC6 pentagonal pyramids. All Nb–C bond lengths are 2.25 Å. C4- is bonded to six equivalent Nb4+ atoms to form a mixture of corner, edge, and face-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 47°.
DOI: 10.17188/1681821
title: Materials Data on H8CIN5O3 by Materials Project

description: CN5H6O2H2OI crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydriodic acid molecules, two water molecules, and two CN5H6O2 clusters. In each CN5H6O2 cluster, C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.32–1.37 Å. There are five inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and one N1- atom. The N–N bond length is 1.35 Å. In the second N1- site, N1- is bonded in a distorted trigonal planar geometry to one N1- and two O2- atoms. Both N–O bond lengths are 1.26 Å. In the third N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.03 Å. In the fourth N1- site, N1- is bonded in a trigonal non-coplanar geometry to one N1- and three H1+ atoms. There is two shorter (1.05 Å) and one longer (1.06 Å) N–H bond length. In the fifth N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom.
DOI: 10.17188/1681822
title: Materials Data on Y2ScN3 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: 10.17188/1681823
title: Materials Data on SmSi3Pd by Materials Project

description: SmPdSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sm2+ is bonded to twelve Si+1.33- atoms to form a mixture of edge, face, and corner-sharing SmSi12 cuboctahedra. There are a spread of Sm–Si bond distances ranging from 3.13–3.34 Å. Pd2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.39 Å) and four longer (2.44 Å) Pd–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to four equivalent Sm2+, two equivalent Pd2+, and two equivalent Si+1.33- atoms. Both Si–Si bond lengths are 2.51 Å. In the second Si+1.33- site, Si+1.33- is bonded in a distorted single-bond geometry to four equivalent Sm2+, one Pd2+, and four equivalent Si+1.33- atoms.
DOI: 10.17188/1681824
title: Materials Data on LiNbFeO4 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: 10.17188/1681825
title: Materials Data on HoNiSb2 by Materials Project

description: HoNiSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.21 Å) and four longer (3.28 Å) Ho–Sb bond lengths. Ni2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of corner and edge-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.56 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 Ho3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.09 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent Ni2+ atoms.
DOI: 10.17188/1681826
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1681827
title: Materials Data on Li3Co13O16 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: 10.17188/1681828
title: Materials Data on Fe4Te3Se by Materials Project

description: Fe4Te3Se crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two Fe4Te3Se sheets oriented in the (0, 0, 1) direction. Fe2+ is bonded in a 4-coordinate geometry to three Te2- and one Se2- atom. All Fe–Te bond lengths are 2.59 Å. The Fe–Se bond length is 2.42 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to four equivalent Fe2+ atoms. Se2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms.
DOI: 10.17188/1681829
title: Materials Data on LiVFe(P2O7)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: 10.17188/1681830
title: Materials Data on HoZnSn2 by Materials Project

description: HoZnSn2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho is bonded to four equivalent Zn and eight Sn atoms to form a mixture of face, edge, and corner-sharing HoZn4Sn8 cuboctahedra. All Ho–Zn bond lengths are 3.29 Å. There are four shorter (3.14 Å) and four longer (3.29 Å) Ho–Sn bond lengths. Zn is bonded in a 12-coordinate geometry to four equivalent Ho, four equivalent Zn, and four equivalent Sn atoms. All Zn–Zn bond lengths are 3.08 Å. All Zn–Sn bond lengths are 2.86 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Ho and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.08 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Ho and four equivalent Zn atoms.
DOI: 10.17188/1681831
title: Materials Data on K2LiCeBr6 by Materials Project

description: K2LiCeBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent LiBr6 octahedra, and faces with four equivalent CeBr6 octahedra. All K–Br bond lengths are 3.97 Å. Li1+ is bonded to six equivalent Br1- atoms to form LiBr6 octahedra that share corners with six equivalent CeBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Br bond lengths are 2.72 Å. Ce3+ is bonded to six equivalent Br1- atoms to form CeBr6 octahedra that share corners with six equivalent LiBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Br bond lengths are 2.89 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Ce3+ atom.
DOI: 10.17188/1681832
title: Materials Data on Li2V12O29 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: 10.17188/1681834
title: Materials Data on Sr3InN3 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: 10.17188/1681835
title: Materials Data on MnPt(CN)6 by Materials Project

description: MnPt(CN)6 is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Mn–N bond lengths are 1.94 Å. Pt2- is bonded in an octahedral geometry to six equivalent C3+ atoms. All Pt–C bond lengths are 2.02 Å. C3+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Mn2+ and one C3+ atom.
DOI: 10.17188/1681836
title: Materials Data on BaLa2Fe2O5F4 by Materials Project

description: BaLa2Fe2O5F4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent LaO4F8 cuboctahedra, faces with two equivalent LaO4F8 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO5F octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.04 Å. La3+ is bonded to four O2- and eight F1- atoms to form distorted LaO4F8 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent LaO4F8 cuboctahedra, edges with four equivalent LaO4F8 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with four equivalent LaO4F8 cuboctahedra, and faces with four equivalent FeO5F octahedra. There are a spread of La–O bond distances ranging from 2.59–2.67 Å. There are a spread of La–F bond distances ranging from 2.52–2.95 Å. Fe3+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five equivalent FeO5F octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO4F8 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. The Fe–F bond length is 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent La3+ atoms to form a mixture of distorted corner and edge-sharing FLa4 tetrahedra. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent La3+ and one Fe3+ atom.
DOI: 10.17188/1681837
title: Materials Data on Hf3(CrGa3)2 by Materials Project

description: Hf3(CrGa3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 11-coordinate geometry to two equivalent Cr and nine Ga atoms. Both Hf–Cr bond lengths are 2.99 Å. There are a spread of Hf–Ga bond distances ranging from 2.81–3.02 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Cr and seven Ga atoms. All Hf–Cr bond lengths are 3.05 Å. There are a spread of Hf–Ga bond distances ranging from 2.69–2.91 Å. Cr is bonded to four Hf, two equivalent Cr, and six Ga atoms to form a mixture of distorted face, edge, and corner-sharing CrHf4Cr2Ga6 cuboctahedra. Both Cr–Cr bond lengths are 2.66 Å. There are a spread of Cr–Ga bond distances ranging from 2.51–2.76 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to four Hf, two equivalent Cr, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.62 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Hf, four equivalent Cr, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.83 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Hf and four equivalent Cr atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are one shorter (2.55 Å) and one longer (2.77 Å) Ga–Ga bond lengths.
DOI: 10.17188/1681839
title: Materials Data on CaU2S5 by Materials Project

description: CaU2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to seven S2- atoms to form distorted edge-sharing CaS7 pentagonal bipyramids. There are a spread of Ca–S bond distances ranging from 2.69–2.94 Å. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.66–2.98 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ca2+ and four equivalent U4+ atoms to form distorted SCaU4 square pyramids that share corners with eight SCaU4 square pyramids, corners with four equivalent SCa2U2 tetrahedra, an edgeedge with one SCaU4 square pyramid, edges with four equivalent SCa2U2 tetrahedra, and a faceface with one SCaU4 square pyramid. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ca2+ and four equivalent U4+ atoms. In the third S2- site, S2- is bonded to one Ca2+ and four equivalent U4+ atoms to form SCaU4 square pyramids that share corners with four equivalent SCaU4 square pyramids, corners with eight equivalent SCa2U2 tetrahedra, edges with three SCaU4 square pyramids, edges with two equivalent SCa2U2 tetrahedra, and a faceface with one SCaU4 square pyramid. In the fourth S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent U4+ atoms to form distorted SCa2U2 tetrahedra that share corners with six SCaU4 square pyramids, corners with six equivalent SCa2U2 tetrahedra, edges with three SCaU4 square pyramids, and an edgeedge with one SCa2U2 tetrahedra.
DOI: 10.17188/1681840
title: Materials Data on LiCe2Os by Materials Project

description: LiCe2Os is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. All Li–Ce bond lengths are 3.04 Å. Ce is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Os atoms. All Ce–Os bond lengths are 3.04 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1681841
title: Materials Data on NbWO7 by Materials Project

description: (NbWO6)2O2 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional and consists of four water molecules and one NbWO6 framework. In the NbWO6 framework, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are four shorter (1.99 Å) and two longer (2.02 Å) Nb–O bond lengths. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Nb and one W atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Nb and one W atom.
DOI: 10.17188/1681842
title: Materials Data on FeSnO3 by Materials Project

description: FeSnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.09–2.20 Å. Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Sn–O bond distances ranging from 2.08–2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Fe2+ and two equivalent Sn4+ atoms to form distorted corner-sharing OFe2Sn2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1681843
title: Materials Data on HfTa5B4 by Materials Project

description: HfTa5B4 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. Hf is bonded in a distorted square co-planar geometry to four equivalent B atoms. All Hf–B bond lengths are 2.56 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to six equivalent B atoms. There are a spread of Ta–B bond distances ranging from 2.45–2.55 Å. In the second Ta site, Ta is bonded in a square co-planar geometry to four equivalent B atoms. All Ta–B bond lengths are 2.55 Å. B is bonded in a 9-coordinate geometry to one Hf, seven Ta, and one B atom. The B–B bond length is 1.88 Å.
DOI: 10.17188/1681845
title: Materials Data on Ti2FeOs by Materials Project

description: Ti2OsFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2OsFe ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Os and one Fe atom. The Ti–Os bond length is 2.23 Å. The Ti–Fe bond length is 2.30 Å. Os is bonded in a linear geometry to two equivalent Ti atoms. Fe is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1681846
title: Materials Data on K4Ge(SeO)4 by Materials Project

description: K4Ge(SeO)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.58–2.82 Å. In the second K1+ site, K1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There are one shorter (2.60 Å) and one longer (2.66 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to one Se and three O2- atoms. The K–Se bond length is 3.24 Å. There are a spread of K–O bond distances ranging from 2.67–3.21 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to four Se and two O2- atoms. There are two shorter (3.28 Å) and two longer (3.42 Å) K–Se bond lengths. There are one shorter (2.69 Å) and one longer (3.19 Å) K–O bond lengths. Ge4+ is bonded in a distorted trigonal non-coplanar geometry to three Se atoms. There are one shorter (2.33 Å) and two longer (2.44 Å) Ge–Se bond lengths. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 3-coordinate geometry to three K1+ and one Ge4+ atom. In the second Se site, Se is bonded in a distorted single-bond geometry to one K1+, one Ge4+, and one O2- atom. The Se–O bond length is 1.79 Å. In the third Se site, Se is bonded in a 1-coordinate geometry to one K1+, one Ge4+, and one O2- atom. The Se–O bond length is 1.78 Å. In the fourth Se site, Se is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.71 Å) and one longer (1.73 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Se atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Se atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Se atom.
DOI: 10.17188/1681847
title: Materials Data on Li6FeNi9O20 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: 10.17188/1681848
title: Materials Data on Tl4PbSe3 by Materials Project

description: Tl4PbSe3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.03–3.48 Å. Pb2+ is bonded to six Se2- atoms to form corner-sharing PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are four shorter (3.20 Å) and two longer (3.27 Å) Pb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to eight equivalent Tl1+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to six equivalent Tl1+ and two equivalent Pb2+ atoms.