cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699251
title: Materials Data on LiCo3OF5 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: 10.17188/1699252
title: Materials Data on PrMoO5 by Materials Project

description: PrMoO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.59 Å. Mo6+ is bonded in a distorted tetrahedral geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.44 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Pr4+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr4+ and one Mo6+ atom.
DOI: 10.17188/1699253
title: Materials Data on V2Bi4O11 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: 10.17188/1699254
title: Materials Data on Fe6O5F7 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: 10.17188/1699255
title: Materials Data on Cu2NO6 by Materials Project

description: (CuO2)2NO2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two nitrous acid molecules and one CuO2 sheet oriented in the (0, 0, 1) direction. In the CuO2 sheet, there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.11 Å. In the second Cu site, Cu is bonded to six O atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.03 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Cu atoms.
DOI: 10.17188/1699256
title: Materials Data on Eu2CoO4 by Materials Project

description: Eu2CoO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.42–2.86 Å. In the second Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.96 Å. Co2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Eu3+ and one Co2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Eu3+ and one Co2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Eu3+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Co2+ atom.
DOI: 10.17188/1699257
title: Materials Data on Ce2NiGe3 by Materials Project

description: Ce2NiGe3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded to three equivalent Ni and nine Ge atoms to form a mixture of edge and face-sharing CeNi3Ge9 cuboctahedra. All Ce–Ni bond lengths are 3.08 Å. There are three shorter (3.08 Å) and six longer (3.22 Å) Ce–Ge bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Ge atoms. All Ni–Ge bond lengths are 2.45 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.45 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Ge atoms.
DOI: 10.17188/1699258
title: Materials Data on Rb2P by Materials Project

description: Rb2P is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four equivalent P2- atoms to form a mixture of edge and corner-sharing RbP4 tetrahedra. There are one shorter (3.40 Å) and three longer (3.47 Å) Rb–P bond lengths. In the second Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent P2- atoms. There are two shorter (3.62 Å) and one longer (3.64 Å) Rb–P bond lengths. P2- is bonded in a 7-coordinate geometry to seven Rb1+ atoms.
DOI: 10.17188/1699259
title: Materials Data on Sm2Mn2Fe15 by Materials Project

description: Sm2Mn2Fe15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to one Mn and eighteen Fe atoms. The Sm–Mn bond length is 3.10 Å. There are a spread of Sm–Fe bond distances ranging from 3.04–3.30 Å. Mn is bonded in a 6-coordinate geometry to one Sm, one Mn, and twelve Fe atoms. The Mn–Mn bond length is 2.36 Å. There are six shorter (2.60 Å) and six longer (2.71 Å) Mn–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, two equivalent Mn, and eight Fe atoms to form distorted FeSm2Mn2Fe8 cuboctahedra that share corners with twenty-two FeSm2Mn2Fe8 cuboctahedra, edges with ten FeSm3MnFe8 cuboctahedra, and faces with eighteen FeSm2Mn2Fe8 cuboctahedra. There are four shorter (2.42 Å) and four longer (2.43 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to two equivalent Sm, two equivalent Mn, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Mn2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.65 Å. In the third Fe site, Fe is bonded to three equivalent Sm, one Mn, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm3MnFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.49 Å.
DOI: 10.17188/1699260
title: Materials Data on Mg(InS2)2 by Materials Project

description: MgIn2S4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent MgS6 octahedra, an edgeedge with one MgS6 octahedra, and edges with four InS6 octahedra. The corner-sharing octahedra tilt angles range from 12–56°. There are a spread of Mg–S bond distances ranging from 2.54–2.79 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent MgS6 octahedra, an edgeedge with one MgS6 octahedra, and edges with four InS6 octahedra. The corner-sharing octahedra tilt angles range from 12–55°. There are a spread of Mg–S bond distances ranging from 2.56–2.74 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent InS6 octahedra, an edgeedge with one InS6 octahedra, and edges with four MgS6 octahedra. The corner-sharing octahedra tilt angles range from 13–55°. There are a spread of In–S bond distances ranging from 2.59–2.76 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent InS6 octahedra, an edgeedge with one InS6 octahedra, and edges with four MgS6 octahedra. The corner-sharing octahedra tilt angles range from 13–56°. There are a spread of In–S bond distances ranging from 2.57–2.71 Å. In the third In3+ site, In3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of In–S bond distances ranging from 2.60–3.20 Å. In the fourth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of In–S bond distances ranging from 2.60–3.18 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two Mg2+ and three In3+ atoms to form a mixture of edge and corner-sharing SMg2In3 square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Mg2+ and three In3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the fifth S2- site, S2- is bonded to two Mg2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SMg2In3 square pyramids. In the sixth S2- site, S2- is bonded to two Mg2+ and three In3+ atoms to form SMg2In3 square pyramids that share corners with two equivalent SMgIn4 square pyramids and edges with five SMg2In3 square pyramids. In the seventh S2- site, S2- is bonded to one Mg2+ and four In3+ atoms to form a mixture of distorted edge and corner-sharing SMgIn4 square pyramids. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four In3+ atoms.
DOI: 10.17188/1699261
title: Materials Data on Yb3Co4Sn13 by Materials Project

description: Yb3Co4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Sn atoms. All Yb–Co bond lengths are 3.38 Å. There are four shorter (3.32 Å) and eight longer (3.39 Å) Yb–Sn bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Yb and six equivalent Sn atoms. All Co–Sn bond lengths are 2.60 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent Yb, two equivalent Co, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.01–3.27 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1699262
title: Materials Data on Pr2Nd2Sb3 by Materials Project

description: Pr2Nd2Sb3 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to six equivalent Sb atoms. There are three shorter (3.18 Å) and three longer (3.44 Å) Nd–Sb bond lengths. Pr is bonded in a 6-coordinate geometry to six equivalent Sb atoms. There are three shorter (3.18 Å) and three longer (3.45 Å) Pr–Sb bond lengths. Sb is bonded to four equivalent Nd and four equivalent Pr atoms to form a mixture of distorted corner, edge, and face-sharing SbPr4Nd4 hexagonal bipyramids.
DOI: 10.17188/1699263
title: Materials Data on Li4V2P4H3O16 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: 10.17188/1699264
title: Materials Data on Ce2Mn3Al by Materials Project

description: Ce2Mn3Al is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Ce, nine equivalent Mn, and three equivalent Al atoms. There are one shorter (3.03 Å) and three longer (3.33 Å) Ce–Ce bond lengths. There are six shorter (3.09 Å) and three longer (3.11 Å) Ce–Mn bond lengths. All Ce–Al bond lengths are 3.17 Å. Mn is bonded to six equivalent Ce, four equivalent Mn, and two equivalent Al atoms to form MnCe6Mn4Al2 cuboctahedra that share corners with four equivalent AlCe6Mn6 cuboctahedra, corners with fourteen equivalent MnCe6Mn4Al2 cuboctahedra, edges with six equivalent MnCe6Mn4Al2 cuboctahedra, faces with six equivalent AlCe6Mn6 cuboctahedra, and faces with twelve equivalent MnCe6Mn4Al2 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.76 Å) Mn–Mn bond lengths. Both Mn–Al bond lengths are 2.65 Å. Al is bonded to six equivalent Ce and six equivalent Mn atoms to form AlCe6Mn6 cuboctahedra that share corners with twelve equivalent MnCe6Mn4Al2 cuboctahedra, edges with six equivalent AlCe6Mn6 cuboctahedra, faces with two equivalent AlCe6Mn6 cuboctahedra, and faces with eighteen equivalent MnCe6Mn4Al2 cuboctahedra.
DOI: 10.17188/1699265
title: Materials Data on LaFe12O19 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: 10.17188/1699266
title: Materials Data on C by Materials Project

description: C crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four C clusters. there are seven inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.37–1.54 Å. In the second C site, C is bonded in a bent 120 degrees geometry to two C atoms. There is one shorter (1.29 Å) and one longer (1.39 Å) C–C bond length. In the third C site, C is bonded in a bent 120 degrees geometry to two C atoms. The C–C bond length is 1.29 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.40 Å. In the fifth C site, C is bonded in a bent 120 degrees geometry to two C atoms. The C–C bond length is 1.31 Å. In the sixth C site, C is bonded in a bent 120 degrees geometry to two equivalent C atoms. In the seventh C site, C is bonded in a bent 120 degrees geometry to two C atoms.
DOI: 10.17188/1699268
title: Materials Data on PrH10N(ClO4)2 by Materials Project

description: PrH12(O3Cl)2PrN2H8(O5Cl)2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two PrH12(O3Cl)2 clusters and two PrN2H8(O5Cl)2 clusters. In each PrH12(O3Cl)2 cluster, Pr3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are two shorter (2.49 Å) and four longer (2.50 Å) Pr–O bond lengths. Both Pr–Cl bond lengths are 2.91 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H1+ atoms. Cl1- is bonded in a 1-coordinate geometry to one Pr3+ atom. In each PrN2H8(O5Cl)2 cluster, Pr3+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.51–2.86 Å. Both Pr–Cl bond lengths are 2.92 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one N5+ atom. Cl1- is bonded in a 2-coordinate geometry to one Pr3+ atom.
DOI: 10.17188/1699269
title: Materials Data on Sm2Ga8Co by Materials Project

description: Sm2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve Ga atoms to form a mixture of corner and face-sharing SmGa12 cuboctahedra. There are a spread of Sm–Ga bond distances ranging from 3.03–3.08 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.50 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.04 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. There are one shorter (2.57 Å) and two longer (3.00 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.03 Å. There are two shorter (3.00 Å) and four longer (3.04 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.03 Å. Both Ga–Ga bond lengths are 3.00 Å. In the fifth Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Sm atoms. In the sixth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sm and four Ga atoms.
DOI: 10.17188/1699270
title: Materials Data on Ti3Cu2NiS8 by Materials Project

description: Cu2NiTi3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent TiS6 octahedra. There are four shorter (2.44 Å) and two longer (2.45 Å) Ti–S bond lengths. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Ni–S bond lengths are 2.40 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent NiS6 octahedra and corners with nine equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are three shorter (2.26 Å) and one longer (2.27 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti4+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+, one Ni2+, and one Cu1+ atom.
DOI: 10.17188/1699271
title: Materials Data on Cu8NiSb3S13N6 by Materials Project

description: NiN6Cu8Sb3S13 crystallizes in the cubic F-43c space group. The structure is three-dimensional and consists of eight nickel ammine bromide molecules and one Cu8Sb3S13 framework. In the Cu8Sb3S13 framework, there are two inequivalent Cu+2.12+ sites. In the first Cu+2.12+ site, Cu+2.12+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three equivalent SbS4 tetrahedra, corners with four CuS4 trigonal pyramids, and edges with three equivalent CuS4 trigonal pyramids. There are three shorter (2.26 Å) and one longer (2.60 Å) Cu–S bond lengths. In the second Cu+2.12+ site, Cu+2.12+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three equivalent SbS4 tetrahedra, corners with four CuS4 trigonal pyramids, and edges with three equivalent CuS4 trigonal pyramids. There are three shorter (2.26 Å) and one longer (2.58 Å) Cu–S bond lengths. Sb5+ is bonded to four equivalent S2- atoms to form SbS4 tetrahedra that share corners with eight CuS4 trigonal pyramids. All Sb–S bond lengths are 2.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Cu+2.12+ and one Sb5+ atom. In the second S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+2.12+ atoms.
DOI: 10.17188/1699273
title: Materials Data on Cs2HgSbCl6 by Materials Project

description: Cs2HgSbCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent HgCl6 octahedra, and faces with four equivalent SbCl6 octahedra. All Cs–Cl bond lengths are 3.95 Å. Hg1+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent SbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.94 Å. Sb3+ is bonded to six equivalent Cl1- atoms to form SbCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Cl bond lengths are 2.64 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Hg1+, and one Sb3+ atom.