cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1205274
title: Materials Data on ZrBi by Materials Project

description: BiZr crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Zr–Bi bond distances ranging from 3.04–3.26 Å. In the second Zr site, Zr is bonded to five Bi atoms to form distorted corner-sharing ZrBi5 trigonal bipyramids. There are a spread of Zr–Bi bond distances ranging from 2.94–3.12 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven Zr atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Zr atoms.
DOI: 10.17188/1205275
title: Materials Data on As(S8I)3 by Materials Project

description: As(S)24(I)3 crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three arsenic molecules, nine hydriodic acid molecules, and nine octasulfur molecules.
DOI: 10.17188/1205276
title: Materials Data on B17F27 by Materials Project

description: (B)4(BF2)12BF3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight boron molecules, two boron trifluoride molecules, and twenty-four difluoroborane molecules.
DOI: 10.17188/1205277
title: Materials Data on B5F6 by Materials Project

description: B5F6 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four B5F6 clusters. there are three inequivalent B sites. In the first B site, B is bonded in a 5-coordinate geometry to five B atoms. There are a spread of B–B bond distances ranging from 1.60–1.79 Å. In the second B site, B is bonded in a bent 120 degrees geometry to two equivalent B and two equivalent F atoms. Both B–F bond lengths are 1.35 Å. In the third B site, B is bonded in a bent 120 degrees geometry to one B and two F atoms. There is one shorter (1.33 Å) and one longer (1.34 Å) B–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one B atom. In the second F site, F is bonded in a single-bond geometry to one B atom. In the third F site, F is bonded in a single-bond geometry to one B atom.
DOI: 10.17188/1205278
title: Materials Data on HgClO3 by Materials Project

description: HgO3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight HgO3Cl clusters. Hg is bonded in a distorted single-bond geometry to one O atom. The Hg–O bond length is 2.25 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a water-like geometry to one Hg and one Cl atom. The O–Cl bond length is 1.59 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1205279
title: Materials Data on PAuS4 by Materials Project

description: AuPS4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one AuPS4 ribbon oriented in the (-1, 1, 1) direction. there are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four S2- atoms. All Au–S bond lengths are 2.38 Å. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four S2- atoms. All Au–S bond lengths are 2.38 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.05 Å) and three longer (2.06 Å) P–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Au3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Au3+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Au3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one Au3+ and one P5+ atom.
DOI: 10.17188/1205280
title: Materials Data on SrAl2O4 by Materials Project

description: SrAl2O4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.06 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.74 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.78 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms.
DOI: 10.17188/1205282
title: Materials Data on Cd2(TeO3)3 by Materials Project

description: Cd2Te3O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.54 Å. In the second Cd2+ site, Cd2+ is bonded to seven O2- atoms to form distorted CdO7 pentagonal bipyramids that share corners with two equivalent TeO6 octahedra and an edgeedge with one CdO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cd–O bond distances ranging from 2.32–2.59 Å. There are three inequivalent Te+4.67+ sites. In the first Te+4.67+ site, Te+4.67+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent CdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Te–O bond distances ranging from 1.89–2.03 Å. In the second Te+4.67+ site, Te+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.63 Å. In the third Te+4.67+ site, Te+4.67+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.94 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Te+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Te+4.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te+4.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Te+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Te+4.67+ atom. In the eighth O2- site, O2- is bonded to three Cd2+ and one Te+4.67+ atom to form a mixture of distorted edge and corner-sharing OCd3Te tetrahedra. In the ninth O2- site, O2- is bonded to three Cd2+ and one Te+4.67+ atom to form a mixture of distorted edge and corner-sharing OCd3Te tetrahedra.
DOI: 10.17188/1205284
title: Materials Data on MgPSe3 by Materials Project

description: MgPSe3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three MgPSe3 sheets oriented in the (0, 0, 1) direction. Mg2+ is bonded to six equivalent Se2- atoms to form edge-sharing MgSe6 octahedra. All Mg–Se bond lengths are 2.77 Å. P4+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.22 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one P4+ atom.
DOI: 10.17188/1205285
title: Materials Data on Ce4Ga5Br2 by Materials Project

description: Ce4Ga5Br2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six Ga and three Br atoms. There are a spread of Ce–Ga bond distances ranging from 3.05–3.40 Å. There are two shorter (3.07 Å) and one longer (3.08 Å) Ce–Br bond lengths. In the second Ce site, Ce is bonded in a 2-coordinate geometry to eight Ga and two equivalent Br atoms. There are a spread of Ce–Ga bond distances ranging from 3.05–3.35 Å. Both Ce–Br bond lengths are 3.11 Å. In the third Ce site, Ce is bonded in a 1-coordinate geometry to ten Ga and one Br atom. There are a spread of Ce–Ga bond distances ranging from 3.14–3.52 Å. The Ce–Br bond length is 3.22 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. There are one shorter (2.48 Å) and two longer (2.50 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. All Ga–Ga bond lengths are 2.51 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a rectangular see-saw-like geometry to four Ce atoms. In the second Br site, Br is bonded to five Ce atoms to form edge-sharing BrCe5 square pyramids.
DOI: 10.17188/1205286
title: Materials Data on Ga2PdBr8 by Materials Project

description: PdGa2Br8 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two PdGa2Br8 clusters. Pd2+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Pd–Br bond lengths are 2.47 Å. Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Ga–Br bond distances ranging from 2.29–2.46 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one Pd2+ and one Ga3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1205287
title: Materials Data on Ga2PdI8 by Materials Project

description: PdGa2I8 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two PdGa2I8 clusters. Pd2+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Pd–I bond lengths are 2.65 Å. Ga3+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Ga–I bond distances ranging from 2.52–2.68 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to one Pd2+ and one Ga3+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1205288
title: Materials Data on Tb(IO3)3 by Materials Project

description: Tb(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.60 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one I5+ atom. The O–I bond length is 1.81 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tb3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tb3+ and one I5+ atom. The O–I bond length is 1.85 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1205289
title: Materials Data on Sr3SiO by Materials Project

description: Sr3SiO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to three equivalent Si4- and two equivalent O2- atoms. There are a spread of Sr–Si bond distances ranging from 3.20–3.58 Å. Both Sr–O bond lengths are 2.58 Å. In the second Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to two equivalent Si4- and two equivalent O2- atoms. There are one shorter (3.18 Å) and one longer (3.36 Å) Sr–Si bond lengths. Both Sr–O bond lengths are 2.58 Å. Si4- is bonded in a 8-coordinate geometry to eight Sr2+ atoms. O2- is bonded to six Sr2+ atoms to form corner-sharing OSr6 octahedra. The corner-sharing octahedral tilt angles are 21°.
DOI: 10.17188/1205290
title: Materials Data on Sr3GeO by Materials Project

description: Sr3GeO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to three equivalent Ge and two equivalent O atoms. There are a spread of Sr–Ge bond distances ranging from 3.23–3.61 Å. Both Sr–O bond lengths are 2.58 Å. In the second Sr site, Sr is bonded in a 2-coordinate geometry to two equivalent Ge and two equivalent O atoms. There are one shorter (3.20 Å) and one longer (3.42 Å) Sr–Ge bond lengths. Both Sr–O bond lengths are 2.58 Å. Ge is bonded in a 9-coordinate geometry to eight Sr atoms. O is bonded to six Sr atoms to form corner-sharing OSr6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°.
DOI: 10.17188/1205292
title: Materials Data on GaCl3 by Materials Project

description: GaCl3 is Copper structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two GaCl3 clusters. Ga3+ is bonded to four Cl1- atoms to form edge-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.12–2.34 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ga3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1205293
title: Materials Data on GaBr3 by Materials Project

description: GaBr3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two GaBr3 clusters. Ga3+ is bonded to four Br1- atoms to form edge-sharing GaBr4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.50 Å) Ga–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ga3+ atoms.
DOI: 10.17188/1205294
title: Materials Data on GaI3 by Materials Project

description: GaI3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two GaI3 clusters. Ga3+ is bonded to four I1- atoms to form edge-sharing GaI4 tetrahedra. There are a spread of Ga–I bond distances ranging from 2.52–2.72 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ga3+ atoms.
DOI: 10.17188/1205295
title: Materials Data on Pr(PO3)3 by Materials Project

description: Pr(PO3)3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.74 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom.
DOI: 10.17188/1205296
title: Materials Data on Ca(BS2)2 by Materials Project

description: CaB2S4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to nine S2- atoms. There are a spread of Ca–S bond distances ranging from 2.87–3.40 Å. In the second Ca2+ site, Ca2+ is bonded to twelve S2- atoms to form CaS12 cuboctahedra that share corners with twelve equivalent BS4 tetrahedra and edges with six equivalent BS4 tetrahedra. There are six shorter (3.25 Å) and six longer (3.27 Å) Ca–S bond lengths. B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with two equivalent CaS12 cuboctahedra, corners with four equivalent BS4 tetrahedra, and an edgeedge with one CaS12 cuboctahedra. There are a spread of B–S bond distances ranging from 1.92–1.97 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent B3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Ca2+ and two equivalent B3+ atoms.
DOI: 10.17188/1205297
title: Materials Data on LiHS by Materials Project

description: LiSH crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.51 Å. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.51 Å. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. S2- is bonded to four Li1+ and one H1+ atom to form a mixture of distorted edge and corner-sharing SLi4H square pyramids.
DOI: 10.17188/1205298
title: Materials Data on Ca7Tl3N2 by Materials Project

description: Ca7Tl3N2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a linear geometry to four Tl and two equivalent N atoms. There are two shorter (3.49 Å) and two longer (3.60 Å) Ca–Tl bond lengths. Both Ca–N bond lengths are 2.48 Å. In the second Ca site, Ca is bonded in a single-bond geometry to six equivalent Tl and one N atom. There are two shorter (3.43 Å) and four longer (3.49 Å) Ca–Tl bond lengths. The Ca–N bond length is 2.33 Å. In the third Ca site, Ca is bonded in a linear geometry to four equivalent Tl and two equivalent N atoms. All Ca–Tl bond lengths are 3.48 Å. Both Ca–N bond lengths are 2.56 Å. In the fourth Ca site, Ca is bonded in a linear geometry to four Tl and two equivalent N atoms. There are two shorter (3.50 Å) and two longer (3.65 Å) Ca–Tl bond lengths. Both Ca–N bond lengths are 2.45 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to twelve Ca atoms to form TlCa12 cuboctahedra that share corners with twelve TlCa12 cuboctahedra, faces with six TlCa12 cuboctahedra, and faces with eight equivalent NCa6 octahedra. In the second Tl site, Tl is bonded to ten Ca and two equivalent Tl atoms to form distorted TlCa10Tl2 cuboctahedra that share corners with eight TlCa12 cuboctahedra, corners with two equivalent NCa6 octahedra, edges with four equivalent TlCa10Tl2 cuboctahedra, faces with seven TlCa12 cuboctahedra, and faces with four equivalent NCa6 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Tl–Tl bond lengths are 3.29 Å. N is bonded to six Ca atoms to form NCa6 octahedra that share corners with two equivalent TlCa10Tl2 cuboctahedra, corners with five equivalent NCa6 octahedra, and faces with eight TlCa12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°.