cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680782
title: Materials Data on Zr7Pt10 by Materials Project

description: Zr7Pt10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent Zr+2.86+ sites. In the first Zr+2.86+ site, Zr+2.86+ is bonded in a 10-coordinate geometry to ten Pt2- atoms. There are a spread of Zr–Pt bond distances ranging from 2.88–2.98 Å. In the second Zr+2.86+ site, Zr+2.86+ is bonded in a body-centered cubic geometry to eight Pt2- atoms. There are four shorter (2.81 Å) and four longer (2.82 Å) Zr–Pt bond lengths. In the third Zr+2.86+ site, Zr+2.86+ is bonded in a distorted body-centered cubic geometry to eight Pt2- atoms. There are a spread of Zr–Pt bond distances ranging from 2.79–2.85 Å. In the fourth Zr+2.86+ site, Zr+2.86+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. There are a spread of Zr–Pt bond distances ranging from 2.83–2.92 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 6-coordinate geometry to six Zr+2.86+ atoms. In the second Pt2- site, Pt2- is bonded in a 1-coordinate geometry to five Zr+2.86+ atoms. In the third Pt2- site, Pt2- is bonded in a 6-coordinate geometry to six Zr+2.86+ atoms.
DOI: 10.17188/1680784
title: Materials Data on In3Ge by Materials Project

description: In3Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. In is bonded to eight equivalent In and four equivalent Ge atoms to form distorted InIn8Ge4 cuboctahedra that share corners with four equivalent GeIn12 cuboctahedra, corners with fourteen equivalent InIn8Ge4 cuboctahedra, edges with six equivalent GeIn12 cuboctahedra, edges with twelve equivalent InIn8Ge4 cuboctahedra, faces with four equivalent GeIn12 cuboctahedra, and faces with sixteen equivalent InIn8Ge4 cuboctahedra. There are a spread of In–In bond distances ranging from 3.24–3.43 Å. There are two shorter (3.24 Å) and two longer (3.34 Å) In–Ge bond lengths. Ge is bonded to twelve equivalent In atoms to form GeIn12 cuboctahedra that share corners with six equivalent GeIn12 cuboctahedra, corners with twelve equivalent InIn8Ge4 cuboctahedra, edges with eighteen equivalent InIn8Ge4 cuboctahedra, faces with eight equivalent GeIn12 cuboctahedra, and faces with twelve equivalent InIn8Ge4 cuboctahedra.
DOI: 10.17188/1680786
title: Materials Data on Rb2NaTbCl6 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: 10.17188/1680787
title: Materials Data on Sr4MnRuO8 by Materials Project

description: Sr4MnRuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.84 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.04 Å) Mn–O bond lengths. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.96 Å) and two longer (2.02 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Mn2+, and one Ru6+ atom to form distorted OSr4MnRu octahedra that share corners with fourteen OSr5Ru octahedra, edges with two equivalent OSr4MnRu octahedra, and faces with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to five Sr2+ and one Ru6+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr5Ru octahedra, edges with eight OSr5Ru octahedra, and faces with four equivalent OSr4MnRu octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to five Sr2+ and one Mn2+ atom to form distorted OSr5Mn octahedra that share corners with seventeen OSr5Mn octahedra, edges with eight OSr5Ru octahedra, and faces with four equivalent OSr4MnRu octahedra. The corner-sharing octahedra tilt angles range from 0–56°.
DOI: 10.17188/1680788
title: Materials Data on Li2Ni(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: 10.17188/1680789
title: Materials Data on Sn3N by Materials Project

description: (Sn)6N2 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of six 7440-31-5 molecules and two ammonia molecules.
DOI: 10.17188/1680790
title: Materials Data on FeSiO3 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: 10.17188/1680791
title: Materials Data on ZnSiAsP by Materials Project

description: ZnSiAsP crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Zn2+ is bonded in a water-like geometry to two equivalent As3- atoms. Both Zn–As bond lengths are 2.45 Å. Si4- is bonded to two equivalent As3- and two equivalent P5+ atoms to form corner-sharing SiAs2P2 tetrahedra. Both Si–As bond lengths are 2.37 Å. Both Si–P bond lengths are 2.28 Å. As3- is bonded to two equivalent Zn2+ and two equivalent Si4- atoms to form corner-sharing AsZn2Si2 tetrahedra. P5+ is bonded in a water-like geometry to two equivalent Si4- atoms.
DOI: 10.17188/1680792
title: Materials Data on ScAlCO by Materials Project

description: ScAlOC crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sc3+ is bonded to three equivalent C4- and three equivalent O2- atoms to form ScC3O3 octahedra that share corners with six equivalent AlC3O tetrahedra, edges with six equivalent ScC3O3 octahedra, and edges with three equivalent AlC3O tetrahedra. All Sc–C bond lengths are 2.35 Å. All Sc–O bond lengths are 2.18 Å. Al3+ is bonded to three equivalent C4- and one O2- atom to form AlC3O tetrahedra that share corners with six equivalent ScC3O3 octahedra, corners with six equivalent AlC3O tetrahedra, and edges with three equivalent ScC3O3 octahedra. The corner-sharing octahedra tilt angles range from 14–60°. All Al–C bond lengths are 2.05 Å. The Al–O bond length is 1.81 Å. C4- is bonded to three equivalent Sc3+ and three equivalent Al3+ atoms to form CSc3Al3 octahedra that share corners with six equivalent OSc3Al tetrahedra, edges with six equivalent CSc3Al3 octahedra, and edges with three equivalent OSc3Al tetrahedra. O2- is bonded to three equivalent Sc3+ and one Al3+ atom to form distorted OSc3Al tetrahedra that share corners with six equivalent CSc3Al3 octahedra, corners with six equivalent OSc3Al tetrahedra, and edges with three equivalent CSc3Al3 octahedra. The corner-sharing octahedra tilt angles range from 7–67°.
DOI: 10.17188/1680793
title: Materials Data on Cs2AlAgCl6 by Materials Project

description: Cs2AgAlCl6 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 AgCl6 octahedra, and faces with four equivalent AlCl6 octahedra. All Cs–Cl bond lengths are 3.68 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.82 Å. Al3+ is bonded to six equivalent Cl1- atoms to form AlCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Cl bond lengths are 2.37 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Ag1+, and one Al3+ atom.
DOI: 10.17188/1680794
title: Materials Data on Mg2MnIn3S8 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: 10.17188/1680795
title: Materials Data on Ca2Ta2VO8 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: 10.17188/1680796
title: Materials Data on H6Pt(NO)4 by Materials Project

description: PtH6(NO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PtH6(NO)4 clusters. Pt6+ is bonded in a rectangular see-saw-like geometry to four N1- atoms. There are two shorter (2.01 Å) and two longer (2.09 Å) Pt–N bond lengths. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal planar geometry to one Pt6+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Pt6+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Pt6+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N1- site, N1- is bonded in a trigonal planar geometry to one Pt6+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N1- atom.
DOI: 10.6084/m9.figshare.13672873.v1
title: COG_DEM_DATA.xlsx

description: The data included in this dataset is related to a study of Huntington, the objective of this study is to identify brain regions associated with planning deficits in HD patients at an early clinical stage.
DOI: 10.17188/1680797
title: Materials Data on Na(Mo3Se4)2 by Materials Project

description: Na1Mo6Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.80 Å) and six longer (3.25 Å) Na–Se bond lengths. Mo+2.50+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.74 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Na1+ and three equivalent Mo+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Mo+2.50+ atoms.
DOI: 10.17188/1680798
title: Materials Data on Sr5Al11TlSi13O48 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: 10.17188/1680800
title: Materials Data on Li5Fe2Co5O12 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: 10.17188/1680801
title: Materials Data on Eu2AgRh by Materials Project

description: Eu2RhAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Ag atoms. All Eu–Rh bond lengths are 3.17 Å. All Eu–Ag bond lengths are 3.17 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1680802
title: Materials Data on CeMg5 by Materials Project

description: Mg5Ce crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.29 Å. Both Mg–Ce bond lengths are 3.33 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with twelve MgCe3Mg9 cuboctahedra, edges with two equivalent CeCe2Mg10 cuboctahedra, edges with nine MgCe2Mg10 cuboctahedra, faces with five equivalent CeCe2Mg10 cuboctahedra, and faces with eight MgCe3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.34 Å. There are two shorter (3.43 Å) and one longer (3.45 Å) Mg–Ce bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with six equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeCe2Mg10 cuboctahedra, edges with three equivalent CeCe2Mg10 cuboctahedra, edges with eight MgCe3Mg9 cuboctahedra, faces with three equivalent CeCe2Mg10 cuboctahedra, and faces with ten MgCe3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.44 Å. Both Mg–Ce bond lengths are 3.40 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Ce atom to form distorted MgCeMg11 cuboctahedra that share corners with twelve MgCe3Mg9 cuboctahedra, edges with four equivalent CeCe2Mg10 cuboctahedra, edges with five MgCe3Mg9 cuboctahedra, faces with four equivalent CeCe2Mg10 cuboctahedra, and faces with ten MgCe3Mg9 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.23 Å) Mg–Mg bond lengths. The Mg–Ce bond length is 3.31 Å. In the fifth Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent Ce atoms. Both Mg–Mg bond lengths are 3.14 Å. Both Mg–Ce bond lengths are 3.35 Å. Ce is bonded to ten Mg and two equivalent Ce atoms to form CeCe2Mg10 cuboctahedra that share corners with six equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeCe2Mg10 cuboctahedra, edges with nine MgCe3Mg9 cuboctahedra, faces with two equivalent CeCe2Mg10 cuboctahedra, and faces with twelve MgCe3Mg9 cuboctahedra. Both Ce–Ce bond lengths are 3.14 Å.
DOI: 10.17188/1680803
title: Materials Data on Ce6Al3Fe11 by Materials Project

description: Ce6Fe11Al3 is Hexagonal Laves-derived structured and crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to one Ce, four Fe, and two equivalent Al atoms. The Ce–Ce bond length is 3.15 Å. There are a spread of Ce–Fe bond distances ranging from 2.77–3.19 Å. Both Ce–Al bond lengths are 3.32 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to one Ce, one Fe, and five Al atoms. The Ce–Fe bond length is 2.93 Å. There are a spread of Ce–Al bond distances ranging from 3.18–3.24 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (2.98 Å) and four longer (3.16 Å) Ce–Fe bond lengths. There are one shorter (3.15 Å) and four longer (3.25 Å) Ce–Al bond lengths. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to twelve Fe and one Al atom. There are a spread of Ce–Fe bond distances ranging from 2.94–3.27 Å. The Ce–Al bond length is 3.16 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to three Ce and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.75 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Ce, six Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.59 Å. There are one shorter (2.49 Å) and two longer (2.57 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to two Ce, nine Fe, and one Al atom to form a mixture of distorted corner and face-sharing FeCe2AlFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.62 Å. The Fe–Al bond length is 2.62 Å. In the fourth Fe site, Fe is bonded to ten Fe and two equivalent Al atoms to form a mixture of corner and face-sharing FeAl2Fe10 cuboctahedra. Both Fe–Fe bond lengths are 2.55 Å. Both Fe–Al bond lengths are 2.58 Å. In the fifth Fe site, Fe is bonded to five Ce and seven Fe atoms to form a mixture of distorted corner and face-sharing FeCe5Fe7 cuboctahedra. The Fe–Fe bond length is 2.64 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to ten Ce atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five Ce, six Fe, and one Al atom. The Al–Al bond length is 2.74 Å.
DOI: 10.17188/1680804
title: Materials Data on Li4MnNb2WO12 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: 10.17188/1680806
title: Materials Data on Nd2US5 by Materials Project

description: UNd2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.67–2.87 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.92–3.07 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U4+ and two equivalent Nd3+ atoms to form distorted SNd2U2 trigonal pyramids that share corners with six SNd4U square pyramids, corners with two equivalent SNd4U trigonal bipyramids, corners with six equivalent SNd2U2 trigonal pyramids, edges with three SNd4U square pyramids, edges with two equivalent SNd4U trigonal bipyramids, and an edgeedge with one SNd2U2 trigonal pyramid. In the second S2- site, S2- is bonded to one U4+ and four equivalent Nd3+ atoms to form distorted SNd4U trigonal bipyramids that share corners with six SNd4U square pyramids, corners with four equivalent SNd4U trigonal bipyramids, corners with four equivalent SNd2U2 trigonal pyramids, edges with six SNd4U square pyramids, and edges with four equivalent SNd2U2 trigonal pyramids. In the third S2- site, S2- is bonded to one U4+ and four equivalent Nd3+ atoms to form SNd4U square pyramids that share corners with four equivalent SNd4U square pyramids, corners with five equivalent SNd4U trigonal bipyramids, corners with eight equivalent SNd2U2 trigonal pyramids, edges with three SNd4U square pyramids, edges with two equivalent SNd4U trigonal bipyramids, edges with two equivalent SNd2U2 trigonal pyramids, and a faceface with one SNd4U square pyramid. In the fourth S2- site, S2- is bonded to one U4+ and four equivalent Nd3+ atoms to form distorted SNd4U square pyramids that share corners with eight SNd4U square pyramids, a cornercorner with one SNd4U trigonal bipyramid, corners with four equivalent SNd2U2 trigonal pyramids, an edgeedge with one SNd4U square pyramid, edges with four equivalent SNd4U trigonal bipyramids, edges with four equivalent SNd2U2 trigonal pyramids, and a faceface with one SNd4U square pyramid.
DOI: 10.17188/1680807
title: Materials Data on Mn5P6WO24 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: 10.17188/1680808
title: Materials Data on ZrNbRu2 by Materials Project

description: ZrNbRu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrNbRu2 ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Ru atoms. Both Zr–Ru bond lengths are 2.29 Å. Nb is bonded in a linear geometry to two equivalent Ru atoms. Both Nb–Ru bond lengths are 2.20 Å. Ru is bonded in a linear geometry to one Zr and one Nb atom.
DOI: 10.17188/1680809
title: Materials Data on Ca2Al3O8 by Materials Project

description: Ca2Al3O8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.46 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.73 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Al atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one O atom. The O–O bond length is 1.33 Å. In the third O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Al atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Al atom.