cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662813
title: Materials Data on BaNdCuS3 by Materials Project

description: BaNdCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.24 Å. Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share corners with two equivalent NdS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with four equivalent NdS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Nd–S bond distances ranging from 2.87–3.17 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one NdS7 pentagonal bipyramid, corners with two equivalent CuS4 tetrahedra, and edges with four equivalent NdS7 pentagonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.33–2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Nd3+, and one Cu1+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Nd3+, and one Cu1+ atom.
DOI: 10.17188/1662814
title: Materials Data on HNF2 by Materials Project

description: NF2H is Ammonia-derived structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four difluoroamine molecules. N1+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two F1- atoms. The N–H bond length is 1.04 Å. Both N–F bond lengths are 1.42 Å. H1+ is bonded in a single-bond geometry to one N1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one N1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one N1+ atom.
DOI: 10.17188/1662815
title: Materials Data on Sm3(Ni3Sn2)2 by Materials Project

description: Sm3(Ni3Sn2)2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six Ni and six Sn atoms. There are a spread of Sm–Ni bond distances ranging from 3.01–3.52 Å. There are a spread of Sm–Sn bond distances ranging from 3.20–3.33 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to four equivalent Sm, three equivalent Ni, and four Sn atoms. There are two shorter (2.59 Å) and one longer (2.67 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.58–2.74 Å. In the second Ni site, Ni is bonded in a distorted q6 geometry to two equivalent Sm, five Ni, and three equivalent Sn atoms. Both Ni–Ni bond lengths are 2.56 Å. There are one shorter (2.54 Å) and two longer (2.57 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to four equivalent Sm and six Ni atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Ni atoms.
DOI: 10.17188/1662816
title: Materials Data on SiWO4 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: 10.17188/1662817
title: Materials Data on Ce2MgCd by Materials Project

description: MgCe2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. All Mg–Ce bond lengths are 3.34 Å. Ce is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Cd atoms. All Ce–Cd bond lengths are 3.34 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1662818
title: Materials Data on CdC2(NO)4 by Materials Project

description: Cd(N2)2(CO2)2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of two cadmium molecules, four carbon dioxide molecules, and four nitrogen molecules.
DOI: 10.17188/1662819
title: Materials Data on Li4Mn5(NiO6)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: 10.17188/1662820
title: Materials Data on Tl(V3S4)2 by Materials Project

description: TlV6S8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. V+2.50+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.32–2.58 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Tl–S bond lengths are 3.12 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent V+2.50+ and one Tl1+ atom. In the second S2- site, S2- is bonded to six equivalent V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids.
DOI: 10.17188/1662821
title: Materials Data on Si3Sb5N9 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: 10.17188/1662822
title: Materials Data on Li3Mn3(PO4)4 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: 10.17188/1662823
title: Materials Data on Th2Al4Si2Au3 by Materials Project

description: Th2Au3Al4Si2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to four equivalent Au, four Al, and six equivalent Si atoms. All Th–Au bond lengths are 3.32 Å. There are two shorter (3.48 Å) and two longer (3.49 Å) Th–Al bond lengths. There are two shorter (3.11 Å) and four longer (3.25 Å) Th–Si bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four equivalent Th, four Al, and one Si atom. There are two shorter (2.57 Å) and two longer (2.59 Å) Au–Al bond lengths. The Au–Si bond length is 2.46 Å. In the second Au site, Au is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.61 Å) and four longer (2.63 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Th and four Au atoms to form a mixture of corner, edge, and face-sharing AlTh2Au4 tetrahedra. In the second Al site, Al is bonded to two equivalent Th and four Au atoms to form a mixture of corner, edge, and face-sharing AlTh2Au4 tetrahedra. Si is bonded in a distorted single-bond geometry to six equivalent Th and one Au atom.
DOI: 10.17188/1662824
title: Materials Data on Mn5Co(PO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1662825
title: Materials Data on YbAgAu2 by Materials Project

description: YbAu2Ag is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Yb–Au bond lengths are 2.99 Å. Au is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Ag atoms. All Au–Ag bond lengths are 2.99 Å. Ag is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1662827
title: Materials Data on K3AuCl6 by Materials Project

description: K3AuCl6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All K–Cl bond lengths are 3.87 Å. In the second K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.96 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.51 Å. Cl1- is bonded in a linear geometry to five K1+ and one Au3+ atom.
DOI: 10.17188/1662828
title: Materials Data on VOF3 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: 10.17188/1662830
title: Materials Data on Mg5Zn by Materials Project

description: Mg5Zn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with twelve MgMg9Zn3 cuboctahedra, and faces with seventeen MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.17 Å. Both Mg–Zn bond lengths are 3.01 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Zn atoms to form a mixture of distorted face, edge, and corner-sharing MgMg9Zn3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.16 Å. There are two shorter (3.07 Å) and one longer (3.16 Å) Mg–Zn bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.24 Å. Both Mg–Zn bond lengths are 3.04 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Zn atom to form a mixture of distorted face, edge, and corner-sharing MgMg11Zn cuboctahedra. There are two shorter (3.11 Å) and two longer (3.16 Å) Mg–Mg bond lengths. The Mg–Zn bond length is 3.02 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Zn2 cuboctahedra. Both Mg–Mg bond lengths are 3.16 Å. Both Mg–Zn bond lengths are 3.09 Å. Zn is bonded in a 12-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1662831
title: Materials Data on Ho3Co11B4 by Materials Project

description: Ho3Co11B4 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Ho–Co bond lengths are 2.91 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to twelve Co and six equivalent B atoms. There are six shorter (2.86 Å) and six longer (2.96 Å) Ho–Co bond lengths. All Ho–B bond lengths are 2.91 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Co atoms. All Co–Co bond lengths are 2.46 Å. In the second Co site, Co is bonded in a distorted square co-planar geometry to four equivalent Ho and four equivalent B atoms. All Co–B bond lengths are 2.07 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Ho, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. B is bonded in a 6-coordinate geometry to three equivalent Ho and six Co atoms.
DOI: 10.17188/1662832
title: Materials Data on K3W2(O2F3)2 by Materials Project

description: K3W2(O2F3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The K–O bond length is 2.90 Å. There are a spread of K–F bond distances ranging from 2.71–2.87 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to two equivalent O2- and six F1- atoms. Both K–O bond lengths are 2.85 Å. There are a spread of K–F bond distances ranging from 2.74–3.05 Å. W+5.50+ is bonded to three O2- and three F1- atoms to form edge-sharing WO3F3 octahedra. There is one shorter (1.77 Å) and two longer (1.97 Å) W–O bond length. There are two shorter (2.03 Å) and one longer (2.07 Å) W–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent W+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one W+5.50+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one W+5.50+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one W+5.50+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one W+5.50+ atom.
DOI: 10.17188/1662833
title: Materials Data on Cr2Fe3P6WO24 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: 10.17188/1662835
title: Materials Data on NdSb2Pd by Materials Project

description: NdPdSb2 is beta Sn-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 6-coordinate geometry to six Sb+2.50- atoms. There are a spread of Nd–Sb bond distances ranging from 3.05–3.15 Å. Pd2+ is bonded to six Sb+2.50- atoms to form a mixture of distorted edge and corner-sharing PdSb6 pentagonal pyramids. There are four shorter (3.06 Å) and two longer (3.10 Å) Pd–Sb bond lengths. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 6-coordinate geometry to two equivalent Nd3+ and four equivalent Pd2+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two equivalent Pd2+ atoms.
DOI: 10.17188/1662836
title: Materials Data on CrNi3Sb4 by Materials Project

description: CrNi3Sb4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cr6+ is bonded to six equivalent Sb3- atoms to form CrSb6 octahedra that share corners with twelve equivalent NiSb6 octahedra, edges with six equivalent CrSb6 octahedra, and faces with two equivalent NiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Cr–Sb bond lengths are 2.75 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six equivalent Sb3- atoms to form a mixture of corner, edge, and face-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–Sb bond lengths are 2.64 Å. In the second Ni2+ site, Ni2+ is bonded to six Sb3- atoms to form NiSb6 octahedra that share corners with six equivalent CrSb6 octahedra, corners with six equivalent NiSb6 octahedra, edges with six equivalent NiSb6 octahedra, a faceface with one CrSb6 octahedra, and a faceface with one NiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.59 Å) and three longer (2.67 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three equivalent Cr6+ and three equivalent Ni2+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Ni2+ atoms.
DOI: 10.17188/1662837
title: Materials Data on LuPdO3 by Materials Project

description: LuPdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded to twelve equivalent O atoms to form LuO12 cuboctahedra that share corners with twelve equivalent LuO12 cuboctahedra, faces with six equivalent LuO12 cuboctahedra, and faces with eight equivalent PdO6 octahedra. All Lu–O bond lengths are 2.80 Å. Pd is bonded to six equivalent O atoms to form PdO6 octahedra that share corners with six equivalent PdO6 octahedra and faces with eight equivalent LuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–O bond lengths are 1.98 Å. O is bonded to four equivalent Lu and two equivalent Pd atoms to form a mixture of distorted face, edge, and corner-sharing OLu4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1662838
title: Materials Data on CrNiAg2F7 by Materials Project

description: CrNiAg2F7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent NiF6 octahedra, and edges with four equivalent AgF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Cr–F bond distances ranging from 1.93–1.98 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent AgF8 hexagonal bipyramids, corners with four equivalent CrF6 octahedra, and edges with two equivalent AgF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.02 Å) and four longer (2.04 Å) Ni–F bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to eight F1- atoms to form distorted AgF8 hexagonal bipyramids that share corners with two equivalent AgF8 hexagonal bipyramids, corners with two equivalent NiF6 octahedra, edges with two equivalent NiF6 octahedra, and edges with four equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ag–F bond distances ranging from 2.33–2.94 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ag–F bond distances ranging from 2.49–2.91 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to one Ni2+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing FNiAg3 tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+, one Ni2+, and two Ag1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+, one Ni2+, and two Ag1+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cr3+ and two equivalent Ag1+ atoms. In the fifth F1- site, F1- is bonded to one Ni2+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing FNiAg3 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cr3+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1662839
title: Materials Data on Na2LiTlF6 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: 10.17188/1662840
title: Materials Data on Li7V3P8O29 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: 10.17188/1662842
title: Materials Data on MgIn2 by Materials Project

description: MgIn2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve equivalent In atoms. All Mg–In bond lengths are 3.60 Å. In is bonded to six equivalent Mg and six equivalent In atoms to form a mixture of distorted corner, edge, and face-sharing InMg6In6 cuboctahedra. All In–In bond lengths are 3.07 Å.
DOI: 10.17188/1662843
title: Materials Data on Sr9ThCl22 by Materials Project

description: Sr9ThCl22 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve Cl1- atoms to form SrCl12 cuboctahedra that share corners with four equivalent SrCl12 cuboctahedra, corners with sixteen equivalent ClSr3ThCl2 tetrahedra, and edges with eight equivalent ClSr3ThCl2 tetrahedra. There are a spread of Sr–Cl bond distances ranging from 3.27–3.52 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.00–3.57 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.04 Å) and four longer (3.05 Å) Sr–Cl bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. All Sr–Cl bond lengths are 3.06 Å. In the fifth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.00–3.57 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to twelve Cl1- atoms. There are a spread of Th–Cl bond distances ranging from 3.00–3.52 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to twelve Cl1- atoms. There are a spread of Th–Cl bond distances ranging from 3.00–3.52 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to four Sr2+, two equivalent Th4+, and eight equivalent Cl1- atoms. All Cl–Cl bond lengths are 3.14 Å. In the second Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the third Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to three Sr2+, one Th4+, and two Cl1- atoms to form distorted ClSr3ThCl2 tetrahedra that share corners with two equivalent SrCl12 cuboctahedra, corners with twelve ClSr4 tetrahedra, an edgeedge with one SrCl12 cuboctahedra, edges with seven ClSr4 tetrahedra, and faces with five equivalent ClSr3ThCl2 tetrahedra. The Cl–Cl bond length is 3.14 Å. In the fifth Cl1- site, Cl1- is bonded in a 12-coordinate geometry to four Sr2+, two equivalent Th4+, and eight equivalent Cl1- atoms.