cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1692450
title: Materials Data on Ca2ZrTi(SiO5)2 by Materials Project

description: Ca2ZrTi(SiO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.80 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Zr–O bond distances ranging from 2.04–2.15 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ti–O bond distances ranging from 1.87–2.08 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zr4+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti4+, and one Si4+ atom.
DOI: 10.17188/1692451
title: Materials Data on Cs2IBr by Materials Project

description: Cs2IBr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2IBr ribbons oriented in the (0, 1, 0) direction. Cs1+ is bonded in a linear geometry to one I1- and one Br1- atom. The Cs–I bond length is 3.60 Å. The Cs–Br bond length is 3.35 Å. I1- is bonded in a linear geometry to two equivalent Cs1+ atoms. Br1- is bonded in a linear geometry to two equivalent Cs1+ atoms.
DOI: 10.17188/1692452
title: Materials Data on Ba2RuN2 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: 10.17188/1692454
title: Materials Data on Co(Mo3O17)2 by Materials Project

description: Co(Mo3O11)2(O2)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve oxygen molecules and two Co(Mo3O11)2 clusters. In each Co(Mo3O11)2 cluster, there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.19 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.32 Å. In the third Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.22 Å. Co is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.74 Å) and two longer (1.86 Å) Co–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Mo and one Co atom. In the sixth O site, O is bonded in a single-bond geometry to one Mo atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Mo and one Co atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms.
DOI: 10.17188/1692455
title: Materials Data on Rb9Na2Al11Si13O48 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: 10.17188/1692456
title: Materials Data on Na5CuCO5 by Materials Project

description: Na5CuCO5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.39 Å. In the second Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.53 Å. In the third Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.39 Å) and two longer (2.41 Å) Na–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Cu1+ atom to form corner-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom.
DOI: 10.17188/1692457
title: Materials Data on CaSn2S5 by Materials Project

description: CaSn2S5 crystallizes in the monoclinic C2/m 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 six S2- atoms. There are four shorter (2.99 Å) and two longer (3.53 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.85–3.37 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted SnS6 pentagonal pyramids that share corners with two equivalent SnS6 octahedra, corners with two equivalent SnS6 pentagonal pyramids, a cornercorner with one SCa2Sn2S trigonal bipyramid, and edges with three equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of Sn–S bond distances ranging from 2.62–2.82 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Sn–S bond distances ranging from 2.58–3.02 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Sn–S bond distances ranging from 2.51–3.08 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a linear geometry to two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+ and two equivalent Sn4+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Ca2+, two Sn4+, and one S2- atom to form distorted SCa2Sn2S trigonal bipyramids that share a cornercorner with one SnS6 pentagonal pyramid and corners with two equivalent SCa2Sn2S trigonal bipyramids. The S–S bond length is 2.08 Å. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Sn4+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Sn4+, and one S2- atom.
DOI: 10.17188/1692458
title: Materials Data on Rb2Cr(ICl)2 by Materials Project

description: Rb2CrCl2I2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to five equivalent I1- and four equivalent Cl1- atoms. There are four shorter (3.78 Å) and one longer (3.91 Å) Rb–I bond lengths. There are two shorter (3.49 Å) and two longer (3.50 Å) Rb–Cl bond lengths. Cr2+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form corner-sharing CrI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cr–I bond lengths are 2.79 Å. There are two shorter (2.42 Å) and two longer (2.87 Å) Cr–Cl bond lengths. I1- is bonded in a 6-coordinate geometry to five equivalent Rb1+ and one Cr2+ atom. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Cr2+ atoms.
DOI: 10.17188/1692459
title: Materials Data on Ca3MnNiO6 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: 10.17188/1692460
title: Materials Data on VHO3 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: 10.17188/1692461
title: Materials Data on AsP by Materials Project

description: PAs crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two PAs ribbons oriented in the (0, 1, 0) direction. As3+ is bonded in an L-shaped geometry to two equivalent P3- atoms. Both As–P bond lengths are 2.38 Å. P3- is bonded in a trigonal non-coplanar geometry to two equivalent As3+ and one P3- atom. The P–P bond length is 2.22 Å.
DOI: 10.17188/1692463
title: Materials Data on Eu(CoGe)2 by Materials Project

description: EuCo2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight equivalent Co and eight equivalent Ge atoms. All Eu–Co bond lengths are 3.30 Å. All Eu–Ge bond lengths are 3.16 Å. Co is bonded to four equivalent Eu and four equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing CoEu4Ge4 tetrahedra. All Co–Ge bond lengths are 2.34 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.83 Å.
DOI: 10.17188/1692466
title: Materials Data on Be4CoGe by Materials Project

description: Be4CoGe is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be is bonded to six equivalent Be, three equivalent Co, and three equivalent Ge atoms to form a mixture of corner, edge, and face-sharing BeBe6Co3Ge3 cuboctahedra. There are three shorter (2.11 Å) and three longer (2.17 Å) Be–Be bond lengths. All Be–Co bond lengths are 2.50 Å. All Be–Ge bond lengths are 2.51 Å. Co is bonded in a 12-coordinate geometry to twelve equivalent Be and four equivalent Ge atoms. All Co–Ge bond lengths are 2.62 Å. Ge is bonded in a 12-coordinate geometry to twelve equivalent Be and four equivalent Co atoms.
DOI: 10.17188/1692467
title: Materials Data on K2PH3SeO8 by Materials Project

description: K2PH3SeO8 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.29 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.35 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.43 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one H1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom.
DOI: 10.17188/1692468
title: Materials Data on NaTiSn(PO4)3 by Materials Project

description: NaTiSn(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.51 Å) and three longer (2.54 Å) Na–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.95 Å) and three longer (2.00 Å) Ti–O bond length. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.05 Å) Sn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom.
DOI: 10.17188/1692469
title: Materials Data on BeFe3 by Materials Project

description: BeFe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Be is bonded to four equivalent Be and eight equivalent Fe atoms to form a mixture of distorted corner and face-sharing BeBe4Fe8 cuboctahedra. All Be–Be bond lengths are 2.44 Å. There are four shorter (2.24 Å) and four longer (2.52 Å) Be–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to four equivalent Be and two equivalent Fe atoms. Both Fe–Fe bond lengths are 2.49 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. All Fe–Fe bond lengths are 2.44 Å.
DOI: 10.17188/1692470
title: Materials Data on Rb3(SeO4)2 by Materials Project

description: Rb3(SeO4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.42 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.22 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Rb and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to four Rb and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to four Rb and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Rb and one Se atom.
DOI: 10.17188/1692471
title: Materials Data on Re(PbN)3 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: 10.17188/1692472
title: Materials Data on Sc2Mn12GaGe11 by Materials Project

description: Sc2Mn12GaGe11 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sc is bonded to eight Ge atoms to form distorted edge-sharing ScGe8 hexagonal bipyramids. There are a spread of Sc–Ge bond distances ranging from 2.74–2.96 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to one Ga and five Ge atoms. The Mn–Ga bond length is 2.53 Å. There are a spread of Mn–Ge bond distances ranging from 2.49–2.67 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.50–2.66 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Mn and three equivalent Ge atoms. All Ga–Ge bond lengths are 2.96 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Sc and six Mn atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Sc and six Mn atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Sc, six equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to one Sc, six equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Mn and three equivalent Ga atoms. In the seventh Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Mn atoms.
DOI: 10.17188/1692473
title: Materials Data on ZrH6(OF3)2 by Materials Project

description: ZrH6(OF3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.23 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.52 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.55 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.43 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Zr4+ and two H1+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one H1+ atom.
DOI: 10.17188/1692474
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Ce–Se bond distances ranging from 2.69–3.03 Å. In the second Ce4+ site, Ce4+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Ce–Se bond distances ranging from 2.76–2.98 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ce4+ atoms.
DOI: 10.17188/1692476
title: Materials Data on Li3Mn(PO4)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: 10.17188/1692477
title: Materials Data on Cs2DyCuCl6 by Materials Project

description: Cs2DyCuCl6 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 DyCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Cs–Cl bond lengths are 3.72 Å. Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.65 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent DyCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.61 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Dy3+, and one Cu1+ atom.