cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740090
title: Materials Data on TiP2O9 by Materials Project

description: TiP2O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two TiP2O9 sheets oriented in the (0, 0, 1) direction. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent PO4 tetrahedra and corners with three equivalent PO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.85–2.12 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 trigonal pyramids that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are a spread of P–O bond distances ranging from 1.50–1.94 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one P and one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom.
DOI: 10.17188/1740091
title: Materials Data on V2O3F 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: 10.17188/1740093
title: Materials Data on LiCrFeO4 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: 10.17188/1740094
title: Materials Data on Mn3CrAs4 by Materials Project

description: CrMn3As4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cr6+ is bonded to six As3- atoms to form distorted CrAs6 octahedra that share corners with twelve MnAs6 octahedra, edges with two equivalent CrAs6 octahedra, edges with four equivalent MnAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Cr–As bond distances ranging from 2.37–2.58 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with four equivalent CrAs6 octahedra, corners with eight equivalent MnAs6 octahedra, edges with six MnAs6 octahedra, and faces with two equivalent CrAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–As bond distances ranging from 2.38–2.60 Å. In the second Mn2+ site, Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with twelve MnAs6 octahedra, edges with two equivalent MnAs6 octahedra, edges with four equivalent CrAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–As bond distances ranging from 2.36–2.58 Å. In the third Mn2+ site, Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with four equivalent MnAs6 octahedra, corners with eight equivalent CrAs6 octahedra, edges with six MnAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–As bond distances ranging from 2.37–2.57 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to one Cr6+ and five Mn2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to one Cr6+ and five Mn2+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent Cr6+ and four Mn2+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent Cr6+ and four Mn2+ atoms.
DOI: 10.17188/1740095
title: Materials Data on Ce(Ge2Rh3)2 by Materials Project

description: Ce(Rh3Ge2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded to six equivalent Rh and six equivalent Ge atoms to form face-sharing CeGe6Rh6 cuboctahedra. All Ce–Rh bond lengths are 3.16 Å. All Ce–Ge bond lengths are 3.15 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.50 Å) and four longer (2.57 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Ce and four Ge atoms. There are two shorter (2.49 Å) and two longer (2.57 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Rh atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Ce and six Rh atoms.
DOI: 10.17188/1740096
title: Materials Data on Li10Si2NiO10 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: 10.17188/1740097
title: Materials Data on MgPb5 by Materials Project

description: MgPb5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one MgPb5 sheet oriented in the (0, 0, 1) direction. Mg is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.33–3.55 Å. There are five inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Pb atoms. Both Pb–Pb bond lengths are 3.40 Å. In the second Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and one Pb atom. The Pb–Pb bond length is 3.41 Å. In the third Pb site, Pb is bonded in a distorted single-bond geometry to one Mg and two equivalent Pb atoms. Both Pb–Pb bond lengths are 3.38 Å. In the fourth Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg atoms. In the fifth Pb site, Pb is bonded in a 12-coordinate geometry to three equivalent Mg and five Pb atoms.
DOI: 10.17188/1740098
title: Materials Data on CaP2PdO7 by Materials Project

description: CaPdP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.52 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.06 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–58°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Pd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Pd2+, and one P5+ atom.
DOI: 10.17188/1740099
title: Materials Data on Li32Ti3Cr13O48 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: 10.17188/1740100
title: Materials Data on Cs(BO)12 by Materials Project

description: Cs(BO)6(BO)6 crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of eighteen boron monoxide molecules and three Cs(BO)6 clusters. In each Cs(BO)6 cluster, Cs is bonded in a hexagonal planar geometry to six equivalent O atoms. All Cs–O bond lengths are 3.26 Å. B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.26 Å. O is bonded in a single-bond geometry to one Cs and one B atom.
DOI: 10.17188/1740101
title: Materials Data on Zr3GeMo8 by Materials Project

description: Zr3Mo8Ge is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo atoms. There are a spread of Zr–Mo bond distances ranging from 3.14–3.16 Å. In the second Zr site, Zr is bonded in a 9-coordinate geometry to twelve Mo and one Ge atom. There are a spread of Zr–Mo bond distances ranging from 3.13–3.20 Å. The Zr–Ge bond length is 3.22 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo and three equivalent Ge atoms. There are a spread of Zr–Mo bond distances ranging from 3.07–3.14 Å. All Zr–Ge bond lengths are 3.26 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to four Zr, six Mo, and two equivalent Ge atoms to form a mixture of corner, edge, and face-sharing MoZr4Ge2Mo6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.66–2.70 Å. Both Mo–Ge bond lengths are 3.12 Å. In the second Mo site, Mo is bonded to five Zr, six Mo, and one Ge atom to form a mixture of corner, edge, and face-sharing MoZr5GeMo6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.63–2.69 Å. The Mo–Ge bond length is 3.09 Å. In the third Mo site, Mo is bonded to three equivalent Zr, six Mo, and three equivalent Ge atoms to form MoZr3Ge3Mo6 cuboctahedra that share corners with eighteen MoZr4Ge2Mo6 cuboctahedra, edges with six equivalent MoZr3Ge3Mo6 cuboctahedra, and faces with eighteen MoZr4Ge2Mo6 cuboctahedra. All Mo–Ge bond lengths are 3.14 Å. In the fourth Mo site, Mo is bonded to six Zr and six Mo atoms to form MoZr6Mo6 cuboctahedra that share corners with eighteen MoZr3Ge3Mo6 cuboctahedra, edges with six equivalent MoZr6Mo6 cuboctahedra, and faces with eighteen MoZr4Ge2Mo6 cuboctahedra. Ge is bonded in a 4-coordinate geometry to four Zr and twelve Mo atoms.
DOI: 10.17188/1740102
title: Materials Data on Tb2CoTe2(SO7)2 by Materials Project

description: Tb2CoTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Tb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.57 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are two shorter (2.05 Å) and four longer (2.13 Å) Co–O bond lengths. Te6+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Tb4+ and one S2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co4+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb4+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tb4+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tb4+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tb4+, one Co4+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Tb4+, one Co4+, and one Te6+ atom.
DOI: 10.17188/1740103
title: Materials Data on Cr3P2H40(C8O5)2 by Materials Project

description: Cr3O10(CH3)8(P(CH2)4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two methane molecules; eight phosphonium, tetramethyl- molecules; and four Cr3O10 clusters. In each Cr3O10 cluster, there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.85 Å. In the second Cr3+ site, Cr3+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–1.74 Å. In the third Cr3+ site, Cr3+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.85 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr3+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom.
DOI: 10.17188/1740104
title: Materials Data on Na5LiFe2P2(CO7)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: 10.17188/1740105
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Low Tridymite-like structured and crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.73 Å) and three longer (2.74 Å) Ce–Se bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.73 Å) and three longer (2.74 Å) Ce–Se bond lengths. There are six 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 in a bent 150 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1740106
title: Materials Data on SnTe5Pb4 by Materials Project

description: Pb4SnTe5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with three equivalent PbTe6 octahedra, corners with three equivalent SnTe6 octahedra, edges with three equivalent SnTe6 octahedra, and edges with nine PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (3.28 Å) and three longer (3.30 Å) Pb–Te bond lengths. In the second Pb2+ site, Pb2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Te bond lengths are 3.28 Å. Sn2+ is bonded to six equivalent Te2- atoms to form SnTe6 octahedra that share corners with six equivalent PbTe6 octahedra, edges with six equivalent PbTe6 octahedra, and edges with six equivalent SnTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sn–Te bond lengths are 3.25 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Pb2+ and three equivalent Sn2+ atoms to form a mixture of edge and corner-sharing TeSn3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Te2- site, Te2- is bonded to six equivalent Pb2+ atoms to form a mixture of edge and corner-sharing TePb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing TePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1740107
title: Materials Data on DyMgMoS4 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: 10.17188/1740108
title: Materials Data on Ca(TiS2)2 by Materials Project

description: Ca(TiS2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent TiS6 octahedra, edges with two equivalent CaS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are four shorter (2.76 Å) and two longer (2.78 Å) Ca–S bond lengths. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with two equivalent CaS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.44 Å) and four longer (2.49 Å) Ti–S bond lengths. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with four equivalent CaS6 octahedra and edges with six TiS6 octahedra. There are four shorter (2.48 Å) and two longer (2.49 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and three Ti3+ atoms to form a mixture of edge and corner-sharing SCa2Ti3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms.
DOI: 10.17188/1740110
title: Materials Data on Tb2InAu2 by Materials Project

description: Tb2Au2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (2.95 Å) and four longer (3.05 Å) Tb–Au bond lengths. All Tb–In bond lengths are 3.52 Å. Au is bonded in a 9-coordinate geometry to six equivalent Tb, one Au, and two equivalent In atoms. The Au–Au bond length is 2.91 Å. Both Au–In bond lengths are 3.16 Å. In is bonded to eight equivalent Tb and four equivalent Au atoms to form a mixture of corner and face-sharing InTb8Au4 cuboctahedra.
DOI: 10.17188/1740111
title: Materials Data on Ca6Al7ClO16 by Materials Project

description: Ca6Al7O16Cl crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with four AlO4 tetrahedra, and edges with three AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.60 Å. The Ca–Cl bond length is 2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.45 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.49 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent CaClO6 pentagonal bipyramids. All Al–O bond lengths are 1.76 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaClO6 pentagonal bipyramids and corners with four equivalent AlO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with three AlO4 tetrahedra, and an edgeedge with one CaClO6 pentagonal bipyramid. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three equivalent OCa3Al tetrahedra, corners with two OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three equivalent OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with three equivalent OCa3Al tetrahedra, corners with six OCa2Al2 trigonal pyramids, and edges with two OCa2Al2 trigonal pyramids. Cl1- is bonded in a linear geometry to two equivalent Ca2+ atoms.