cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281382
title: Materials Data on K2Cu(PO3)4 by Materials Project

description: K2Cu(PO3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.98 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.38 Å. Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.76 Å. There are four 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 1.49–1.63 Å. In the second 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 1.49–1.63 Å. In the third 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 1.49–1.63 Å. In the fourth 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. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Cu2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1281383
title: Materials Data on KNb(CuSe2)2 by Materials Project

description: KCu2NbSe4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.45–3.93 Å. Nb5+ is bonded to four Se2- atoms to form NbSe4 tetrahedra that share edges with four CuSe4 tetrahedra. There are a spread of Nb–Se bond distances ranging from 2.43–2.48 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with two equivalent NbSe4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.47 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with two equivalent NbSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, one Nb5+, and three Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Nb5+, and two Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Nb5+, and one Cu1+ atom.
DOI: 10.17188/1281384
title: Materials Data on C by Materials Project

description: C is diamond structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. C is bonded to four equivalent C atoms to form corner-sharing CC4 tetrahedra. All C–C bond lengths are 1.55 Å.
DOI: 10.17188/1281385
title: Materials Data on K2Zr(SiO3)3 by Materials Project

description: K2ZrSi3O9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.28 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Zr–O bond lengths are 2.12 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 SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1281386
title: Materials Data on SrCu2(BO3)2 by Materials Project

description: SrCu2(BO3)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.65 Å) and four longer (2.69 Å) Sr–O bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one B3+ atom.
DOI: 10.17188/1281387
title: Materials Data on Sr2CeIrO6 by Materials Project

description: Sr2CeIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.97 Å. Ce3+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. All Ce–O bond lengths are 2.24 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are two shorter (2.02 Å) and four longer (2.03 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ce3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ce3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ce3+, and one Ir5+ atom.
DOI: 10.17188/1281388
title: Materials Data on Na2LiAlF6 by Materials Project

description: Na2LiAlF6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.66 Å. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Li–F bond distances ranging from 2.06–2.09 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There is four shorter (1.83 Å) and two longer (1.84 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom.
DOI: 10.17188/1281389
title: Materials Data on Ca5Si2SO12 by Materials Project

description: Ca5(SiO4)2SO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, corners with three equivalent SiO4 tetrahedra, an edgeedge with one CaO7 pentagonal bipyramid, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.61 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.70 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids and an edgeedge with one CaO7 pentagonal bipyramid. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with two equivalent CaO7 pentagonal bipyramids. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one S6+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the fifth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OCa3Si trigonal pyramids. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom.
DOI: 10.17188/1281390
title: Materials Data on Ba2HoRuO6 by Materials Project

description: Ba2HoRuO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent HoO6 octahedra, and faces with four equivalent RuO6 octahedra. All Ba–O bond lengths are 2.98 Å. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–O bond lengths are 2.23 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent HoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ho3+, and one Ru5+ atom.
DOI: 10.17188/1281391
title: Materials Data on K3Cu(CN)4 by Materials Project

description: K3Cu(CN)4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.83–3.11 Å. Cu1+ is bonded in a tetrahedral geometry to four C2+ atoms. There is three shorter (1.95 Å) and one longer (1.96 Å) Cu–C bond length. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a distorted single-bond geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C2+ atom.
DOI: 10.17188/1281392
title: Materials Data on C2Se(SN)2 by Materials Project

description: C2Se(NS)2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two C2Se(NS)2 ribbons oriented in the (0, 1, 0) direction. C4+ is bonded in a distorted linear geometry to one N1- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.68 Å. N1- is bonded in a single-bond geometry to one C4+ and one Se2- atom. The N–Se bond length is 2.94 Å. Se2- is bonded in a rectangular see-saw-like geometry to two equivalent N1- and two equivalent S2- atoms. Both Se–S bond lengths are 2.25 Å. S2- is bonded in a 2-coordinate geometry to one C4+ and one Se2- atom.
DOI: 10.17188/1281393
title: Materials Data on Ba2HoCu3O7 by Materials Project

description: HoBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.06 Å. Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.41 Å) Ho–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.30 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.96 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.
DOI: 10.17188/1281394
title: Materials Data on NiSe by Materials Project

description: NiSe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent Se2- atoms to form a mixture of edge, corner, and face-sharing NiSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ni–Se bond lengths are 2.50 Å. Se2- is bonded in a 6-coordinate geometry to six equivalent Ni2+ atoms.
DOI: 10.17188/1281395
title: Materials Data on Ba2ErRuO6 by Materials Project

description: Ba2ErRuO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent ErO6 octahedra, and faces with four equivalent RuO6 octahedra. All Ba–O bond lengths are 2.98 Å. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–O bond lengths are 2.22 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Er3+, and one Ru5+ atom.
DOI: 10.17188/1281396
title: Materials Data on BaNd2Ti3O10 by Materials Project

description: BaNd2Ti3O10 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.14 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.99 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.83 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.31 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of Ti–O bond distances ranging from 1.94–1.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Nd3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, two equivalent Nd3+, and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom.
DOI: 10.17188/1281397
title: Materials Data on Rb2Cd2(SO4)3 by Materials Project

description: Rb2Cd2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to fifteen O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.52 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.29 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.30 Å) and three longer (2.33 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.30 Å) and three longer (2.35 Å) Cd–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 14–53°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Cd2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom.
DOI: 10.17188/1281398
title: Materials Data on Tb2Fe2Si2C by Materials Project

description: Tb2Fe2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Tb–Si bond distances ranging from 3.00–3.05 Å. Both Tb–C bond lengths are 2.58 Å. Fe3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.29 Å) and one longer (2.31 Å) Fe–Si bond lengths. The Fe–C bond length is 1.79 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Tb3+, three equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.75 Å. C4- is bonded to four equivalent Tb3+ and two equivalent Fe3+ atoms to form distorted edge-sharing CTb4Fe2 octahedra.
DOI: 10.17188/1281399
title: Materials Data on RbMgCl3 by Materials Project

description: RbMgCl3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with nine RbCl12 cuboctahedra, corners with three equivalent MgCl6 octahedra, faces with seven RbCl12 cuboctahedra, and faces with seven MgCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are nine shorter (3.59 Å) and three longer (3.69 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight MgCl6 octahedra. There are six shorter (3.59 Å) and six longer (3.64 Å) Rb–Cl bond lengths. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with three equivalent RbCl12 cuboctahedra, corners with three equivalent MgCl6 octahedra, faces with seven RbCl12 cuboctahedra, and a faceface with one MgCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.51 Å) and three longer (2.54 Å) Mg–Cl bond lengths. In the second Mg2+ site, Mg2+ is bonded to six equivalent Cl1- atoms to form MgCl6 octahedra that share corners with six equivalent MgCl6 octahedra and faces with eight RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Mg–Cl bond lengths are 2.52 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Mg2+ atoms.