cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282447
title: Materials Data on Ba(IrO3)2 by Materials Project

description: Ba(IrO3)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.04 Å. There are two inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ir–O bond distances ranging from 1.93–2.02 Å. In the second Ir5+ site, Ir5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ir–O bond distances ranging from 1.94–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Ir5+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ir5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ir5+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two Ir5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ir5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ir5+ atoms.
DOI: 10.17188/1282448
title: Materials Data on Ca2Sn2F3 by Materials Project

description: Ca2Sn2F3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to two Sn and four F atoms. There are one shorter (3.45 Å) and one longer (3.60 Å) Ca–Sn bond lengths. There are a spread of Ca–F bond distances ranging from 2.16–2.25 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to one Sn and five F atoms. The Ca–Sn bond length is 3.24 Å. There are a spread of Ca–F bond distances ranging from 2.25–2.46 Å. In the third Ca site, Ca is bonded in a distorted pentagonal planar geometry to one Sn and five F atoms. The Ca–Sn bond length is 3.58 Å. There are a spread of Ca–F bond distances ranging from 2.23–2.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to three Ca and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.06 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to two Sn atoms. The Sn–Sn bond length is 2.99 Å. In the third Sn site, Sn is bonded in a 5-coordinate geometry to three Ca and two equivalent Sn atoms. There are four inequivalent F sites. In the first F site, F is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms. In the fourth F site, F is bonded in a trigonal non-coplanar geometry to three Ca atoms.
DOI: 10.17188/1282451
title: Materials Data on Cr4Cu3Se8 by Materials Project

description: Cr4Cu3Se8 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with nine CuSe4 tetrahedra and edges with two equivalent CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.52–2.57 Å. In the second Cr3+ site, Cr3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.51–2.75 Å. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent CrSe6 octahedra and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are two shorter (2.39 Å) and two longer (2.52 Å) Cu–Se bond lengths. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with six equivalent CrSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are two shorter (2.35 Å) and two longer (2.46 Å) Cu–Se bond lengths. In the third Cu+1.33+ site, Cu+1.33+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent CrSe6 octahedra and corners with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are two shorter (2.41 Å) and two longer (2.44 Å) Cu–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cr3+ and one Cu+1.33+ atom to form a mixture of distorted edge and corner-sharing SeCr3Cu trigonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cr3+ and two Cu+1.33+ atoms. In the third Se2- site, Se2- is bonded to three Cr3+ and one Cu+1.33+ atom to form a mixture of distorted edge and corner-sharing SeCr3Cu trigonal pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cr3+ and two Cu+1.33+ atoms.
DOI: 10.17188/1282452
title: Materials Data on Eu2Nb4O13 by Materials Project

description: Eu2Nb4O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.24–2.54 Å. In the second Eu3+ site, Eu3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.28–2.57 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Nb–O bond distances ranging from 1.95–2.16 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Nb–O bond distances ranging from 1.96–2.15 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.49 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Eu3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Eu3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Eu3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Eu3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Eu3+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Eu3+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Eu3+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Eu3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Eu3+ and two Nb5+ atoms.
DOI: 10.17188/1282453
title: Materials Data on Ce9DyO20 by Materials Project

description: DyCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight O atoms. All Dy–O bond lengths are 2.38 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. All Ce–O bond lengths are 2.36 Å. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Dy tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Dy and three Ce atoms to form OCe3Dy tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the third O site, O is bonded to one Dy and three Ce atoms to form OCe3Dy tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the fourth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to one Dy and three Ce atoms to form OCe3Dy tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the ninth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the tenth O site, O is bonded to one Dy and three Ce atoms to form a mixture of corner and edge-sharing OCe3Dy tetrahedra.
DOI: 10.17188/1282454
title: Materials Data on Sn7(SBr5)2 by Materials Project

description: Sn7(SBr5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Sn7(SBr5)2 sheet oriented in the (0, 1, 0) direction. there are seven inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to one S2- and two Br1- atoms. The Sn–S bond length is 2.54 Å. There are one shorter (2.69 Å) and one longer (2.83 Å) Sn–Br bond lengths. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to one S2- and two Br1- atoms. The Sn–S bond length is 2.54 Å. There are one shorter (2.79 Å) and one longer (2.88 Å) Sn–Br bond lengths. In the third Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to two S2- and three Br1- atoms. There are one shorter (2.70 Å) and one longer (2.75 Å) Sn–S bond lengths. There are a spread of Sn–Br bond distances ranging from 2.80–3.34 Å. In the fourth Sn2+ site, Sn2+ is bonded to five Br1- atoms to form distorted corner-sharing SnBr5 trigonal bipyramids. There are a spread of Sn–Br bond distances ranging from 2.77–3.34 Å. In the fifth Sn2+ site, Sn2+ is bonded to one S2- and four Br1- atoms to form corner-sharing SnSBr4 square pyramids. The Sn–S bond length is 2.58 Å. There are a spread of Sn–Br bond distances ranging from 2.83–3.27 Å. In the sixth Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.63–2.82 Å. In the seventh Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to one S2- and three Br1- atoms. The Sn–S bond length is 2.58 Å. There are a spread of Sn–Br bond distances ranging from 2.82–3.32 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to three Sn2+ atoms. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Sn2+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Sn2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Sn2+ atoms. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the fifth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the seventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to one Sn2+ atom.
DOI: 10.17188/1282455
title: Materials Data on Rb4CO6 by Materials Project

description: Rb4CO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.71–3.28 Å. In the second Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.11 Å. In the third Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.42 Å. In the fourth Rb site, Rb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.65–3.08 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three Rb and one C atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to four Rb atoms. In the third O site, O is bonded in a distorted single-bond geometry to four Rb and one C atom. In the fourth O site, O is bonded in a distorted trigonal bipyramidal geometry to four Rb and one O atom. The O–O bond length is 1.33 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to two Rb and one O atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Rb and one C atom.
DOI: 10.17188/1282457
title: Materials Data on Zn(InS2)2 by Materials Project

description: ZnIn2S4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one ZnIn2S4 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three InS6 octahedra, corners with two equivalent ZnS4 tetrahedra, and corners with four equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Zn–S bond distances ranging from 2.36–2.42 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four equivalent InS4 tetrahedra, and edges with six InS6 octahedra. There are two shorter (2.63 Å) and four longer (2.67 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three InS6 octahedra, corners with two equivalent InS4 tetrahedra, and corners with four equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of In–S bond distances ranging from 2.45–2.57 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and edges with six InS6 octahedra. There are two shorter (2.64 Å) and four longer (2.68 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one In3+ atom. In the third S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 trigonal pyramids. In the fourth S2- site, S2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SZnIn3 trigonal pyramids.
DOI: 10.17188/1282458
title: Materials Data on La2CdTe4 by Materials Project

description: La2CdTe4 is Magnesium tetraboride-derived structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. There are a spread of La–Te bond distances ranging from 3.17–3.60 Å. Cd2+ is bonded in a 4-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.02 Å) and four longer (3.70 Å) Cd–Te bond lengths. Te2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1282460
title: Materials Data on Na3PO4 by Materials Project

description: Na3PO4 is Enargite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four PO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.34 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four PO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four PO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.35 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four PO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.25–2.35 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four PO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.25–2.33 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four PO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.40 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with twelve NaO4 tetrahedra. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with twelve NaO4 tetrahedra. There is one shorter (1.56 Å) and three longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Na1+ and one P5+ atom.
DOI: 10.17188/1282461
title: Materials Data on Ca2SiO4 by Materials Project

description: Ca2SiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–3.09 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.72 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted edge-sharing OCa3Si tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom.
DOI: 10.17188/1282463
title: Materials Data on Tl6PbI10 by Materials Project

description: Tl6PbI10 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.43–4.03 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.56–4.08 Å. Pb4+ is bonded in an octahedral geometry to six I1- atoms. There are three shorter (3.25 Å) and three longer (3.26 Å) Pb–I bond lengths. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Pb4+ atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Pb4+ atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.31 Å. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.33 Å. In the fifth I1- site, I1- is bonded in a 8-coordinate geometry to six Tl1+ and two I1- atoms. The I–I bond length is 2.93 Å. In the sixth I1- site, I1- is bonded in a 8-coordinate geometry to six Tl1+ and two I1- atoms.