cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1665054
title: Materials Data on Mn3Fe9P4 by Materials Project

description: Mn3Fe9P4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 2-coordinate geometry to two Fe and two P atoms. There are one shorter (2.52 Å) and one longer (2.75 Å) Mn–Fe bond lengths. There are one shorter (2.30 Å) and one longer (2.35 Å) Mn–P bond lengths. In the second Mn site, Mn is bonded in a 2-coordinate geometry to two Fe and two P atoms. There are one shorter (2.52 Å) and one longer (2.78 Å) Mn–Fe bond lengths. There are one shorter (2.30 Å) and one longer (2.35 Å) Mn–P bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to three Fe and two P atoms. There are a spread of Mn–Fe bond distances ranging from 2.39–2.63 Å. There are one shorter (2.29 Å) and one longer (2.35 Å) Mn–P bond lengths. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to one Mn, one Fe, and two P atoms. The Fe–Fe bond length is 2.73 Å. There are one shorter (2.28 Å) and one longer (2.35 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Fe–P bond distances ranging from 2.28–2.31 Å. In the third Fe site, Fe is bonded in a 4-coordinate geometry to one Fe and four P atoms. The Fe–Fe bond length is 2.49 Å. There are a spread of Fe–P bond distances ranging from 2.29–2.31 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to one Fe and four P atoms. The Fe–Fe bond length is 2.62 Å. There are a spread of Fe–P bond distances ranging from 2.27–2.31 Å. In the fifth Fe site, Fe is bonded in a 4-coordinate geometry to one Fe and four P atoms. The Fe–Fe bond length is 2.56 Å. There are a spread of Fe–P bond distances ranging from 2.28–2.31 Å. In the sixth Fe site, Fe is bonded in a 4-coordinate geometry to one Mn and three P atoms. There are a spread of Fe–P bond distances ranging from 2.24–2.38 Å. In the seventh Fe site, Fe is bonded in a 4-coordinate geometry to one Mn and three P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.38 Å. In the eighth Fe site, Fe is bonded in a 4-coordinate geometry to four Mn, six Fe, and three P atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Fe–Fe bond lengths. There are a spread of Fe–P bond distances ranging from 2.24–2.40 Å. In the ninth Fe site, Fe is bonded in a 3-coordinate geometry to two equivalent Fe and three P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.41 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to one Mn and eight Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two Mn and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two Mn and seven Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to one Mn and eight Fe atoms.
DOI: 10.17188/1665056
title: Materials Data on Na2Cu2(B4O7)3 by Materials Project

description: Na2Cu2B12O21 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.82 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four BO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.70 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CuO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of B–O bond distances ranging from 1.42–1.60 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of B–O bond distances ranging from 1.44–1.56 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Cu2+, and two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Cu2+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Cu2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms.
DOI: 10.17188/1665057
title: Materials Data on Na2Li3FeO4 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: 10.17188/1665058
title: Materials Data on HfZrO4 by Materials Project

description: HfZrO4 is Fluorite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.18–2.23 Å. In the second Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.17–2.25 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.26 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OHf2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OHf2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Hf4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OHf2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Hf4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OHf2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra.
DOI: 10.17188/1665059
title: Materials Data on Nd4Fe by Materials Project

description: Nd4Fe is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Nd4Fe clusters. Nd is bonded in a single-bond geometry to one Fe atom. The Nd–Fe bond length is 2.55 Å. Fe is bonded in a tetrahedral geometry to four equivalent Nd atoms.
DOI: 10.17188/1665060
title: Materials Data on Li5Ni7O12 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: 10.17188/1665061
title: Materials Data on Hf10(InSb)3 by Materials Project

description: Hf10(InSb)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to three equivalent In and three equivalent Sb atoms. All Hf–In bond lengths are 2.99 Å. All Hf–Sb bond lengths are 2.99 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to three equivalent In and two equivalent Sb atoms. There are two shorter (2.90 Å) and one longer (3.07 Å) Hf–In bond lengths. Both Hf–Sb bond lengths are 3.12 Å. In the third Hf site, Hf is bonded in a 5-coordinate geometry to two equivalent In and three equivalent Sb atoms. Both Hf–In bond lengths are 3.12 Å. There are two shorter (2.90 Å) and one longer (3.07 Å) Hf–Sb bond lengths. In is bonded in a 9-coordinate geometry to nine Hf atoms. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1665062
title: Materials Data on Dy3Tm by Materials Project

description: TmDy3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Dy atoms to form TmDy12 cuboctahedra that share corners with twelve equivalent TmDy12 cuboctahedra, edges with twenty-four equivalent DyDy8Tm4 cuboctahedra, faces with six equivalent TmDy12 cuboctahedra, and faces with twelve equivalent DyDy8Tm4 cuboctahedra. All Tm–Dy bond lengths are 3.52 Å. Dy is bonded to four equivalent Tm and eight equivalent Dy atoms to form DyDy8Tm4 cuboctahedra that share corners with twelve equivalent DyDy8Tm4 cuboctahedra, edges with eight equivalent TmDy12 cuboctahedra, edges with sixteen equivalent DyDy8Tm4 cuboctahedra, faces with four equivalent TmDy12 cuboctahedra, and faces with fourteen equivalent DyDy8Tm4 cuboctahedra. All Dy–Dy bond lengths are 3.52 Å.
DOI: 10.17188/1665063
title: Materials Data on SrCa7Mn7CrO21 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: 10.17188/1665064
title: Materials Data on VOF 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: 10.17188/1665066
title: Materials Data on Hf2V3Ge by Materials Project

description: Hf2V3Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to nine equivalent V and three equivalent Ge atoms. There are three shorter (3.00 Å) and six longer (3.05 Å) Hf–V bond lengths. All Hf–Ge bond lengths are 3.02 Å. V is bonded to six equivalent Hf, four equivalent V, and two equivalent Ge atoms to form distorted VHf6V4Ge2 cuboctahedra that share corners with four equivalent GeHf6V6 cuboctahedra, corners with fourteen equivalent VHf6V4Ge2 cuboctahedra, edges with six equivalent VHf6V4Ge2 cuboctahedra, faces with six equivalent GeHf6V6 cuboctahedra, and faces with twelve equivalent VHf6V4Ge2 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.75 Å) V–V bond lengths. Both V–Ge bond lengths are 2.67 Å. Ge is bonded to six equivalent Hf and six equivalent V atoms to form GeHf6V6 cuboctahedra that share corners with twelve equivalent VHf6V4Ge2 cuboctahedra, edges with six equivalent GeHf6V6 cuboctahedra, faces with two equivalent GeHf6V6 cuboctahedra, and faces with eighteen equivalent VHf6V4Ge2 cuboctahedra.
DOI: 10.17188/1665067
title: Materials Data on Ta3AgO8 by Materials Project

description: Ta3AgO8 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO8 hexagonal bipyramids, corners with two equivalent TaO7 pentagonal bipyramids, edges with two equivalent TaO8 hexagonal bipyramids, edges with four equivalent AgO8 hexagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.96–2.30 Å. In the second Ta5+ site, Ta5+ is bonded to eight O2- atoms to form distorted TaO8 hexagonal bipyramids that share corners with four equivalent TaO7 pentagonal bipyramids, edges with two equivalent TaO8 hexagonal bipyramids, edges with two equivalent AgO8 hexagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. There are four shorter (2.08 Å) and four longer (2.11 Å) Ta–O bond lengths. Ag1+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share edges with two equivalent TaO8 hexagonal bipyramids, edges with two equivalent AgO8 hexagonal bipyramids, and edges with eight equivalent TaO7 pentagonal bipyramids. There are four shorter (2.57 Å) and four longer (2.77 Å) Ag–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ta5+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1665068
title: Materials Data on Ca2S2O9 by Materials Project

description: Ca2S2O9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.66 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.81 Å. In the third Ca site, Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with two SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.62 Å. In the fourth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.63 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CaO8 hexagonal bipyramids. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one CaO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CaO8 hexagonal bipyramids and an edgeedge with one CaO8 hexagonal bipyramid. All S–O bond lengths are 1.49 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the second O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one S atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Ca and one S atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Ca atom.
DOI: 10.17188/1665069
title: Materials Data on CePuCo4 by Materials Project

description: PuCeCo4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pu is bonded in a 12-coordinate geometry to four equivalent Ce and twelve equivalent Co atoms. All Pu–Ce bond lengths are 3.01 Å. All Pu–Co bond lengths are 2.88 Å. Ce is bonded in a 12-coordinate geometry to four equivalent Pu and twelve equivalent Co atoms. All Ce–Co bond lengths are 2.88 Å. Co is bonded to three equivalent Pu, three equivalent Ce, and six equivalent Co atoms to form a mixture of edge, corner, and face-sharing CoCe3Pu3Co6 cuboctahedra. There are three shorter (2.42 Å) and three longer (2.49 Å) Co–Co bond lengths.
DOI: 10.17188/1665070
title: Materials Data on BaNaN 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: 10.17188/1665071
title: Materials Data on Ho2HgOs by Materials Project

description: Ho2OsHg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Hg atoms. All Ho–Os bond lengths are 3.06 Å. All Ho–Hg bond lengths are 3.06 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Hg is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1665073
title: Materials Data on Ho3Er by Materials Project

description: ErHo3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to twelve equivalent Ho atoms to form ErHo12 cuboctahedra that share corners with six equivalent ErHo12 cuboctahedra, corners with twelve equivalent HoHo8Er4 cuboctahedra, edges with eighteen equivalent HoHo8Er4 cuboctahedra, faces with eight equivalent ErHo12 cuboctahedra, and faces with twelve equivalent HoHo8Er4 cuboctahedra. There are six shorter (3.49 Å) and six longer (3.59 Å) Er–Ho bond lengths. Ho is bonded to four equivalent Er and eight equivalent Ho atoms to form HoHo8Er4 cuboctahedra that share corners with four equivalent ErHo12 cuboctahedra, corners with fourteen equivalent HoHo8Er4 cuboctahedra, edges with six equivalent ErHo12 cuboctahedra, edges with twelve equivalent HoHo8Er4 cuboctahedra, faces with four equivalent ErHo12 cuboctahedra, and faces with sixteen equivalent HoHo8Er4 cuboctahedra. There are four shorter (3.49 Å) and four longer (3.59 Å) Ho–Ho bond lengths.
DOI: 10.17188/1665075
title: Materials Data on HoFeCu by Materials Project

description: HoFeCu is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Cu atoms. There are four shorter (3.00 Å) and two longer (3.07 Å) Ho–Fe bond lengths. There are four shorter (2.98 Å) and two longer (3.11 Å) Ho–Cu bond lengths. Fe is bonded to six equivalent Ho, two equivalent Fe, and four equivalent Cu atoms to form FeHo6Fe2Cu4 cuboctahedra that share corners with eight equivalent CuHo6Fe4Cu2 cuboctahedra, corners with ten equivalent FeHo6Fe2Cu4 cuboctahedra, edges with six equivalent FeHo6Fe2Cu4 cuboctahedra, faces with six equivalent FeHo6Fe2Cu4 cuboctahedra, and faces with twelve equivalent CuHo6Fe4Cu2 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å. All Fe–Cu bond lengths are 2.60 Å. Cu is bonded to six equivalent Ho, four equivalent Fe, and two equivalent Cu atoms to form CuHo6Fe4Cu2 cuboctahedra that share corners with eight equivalent FeHo6Fe2Cu4 cuboctahedra, corners with ten equivalent CuHo6Fe4Cu2 cuboctahedra, edges with six equivalent CuHo6Fe4Cu2 cuboctahedra, faces with six equivalent CuHo6Fe4Cu2 cuboctahedra, and faces with twelve equivalent FeHo6Fe2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.55 Å.
DOI: 10.17188/1665076
title: Materials Data on TiGaCu2 by Materials Project

description: TiCu2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Cu and six equivalent Ga atoms. All Ti–Cu bond lengths are 2.61 Å. All Ti–Ga bond lengths are 3.01 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.61 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Cu atoms.
DOI: 10.17188/1665077
title: Materials Data on CaAlCuSi2O9 by Materials Project

description: CaCuAlSi2O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.95 Å. Cu is bonded to five O atoms to form distorted CuO5 trigonal bipyramids that share corners with two equivalent SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.10 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There is two shorter (1.88 Å) and four longer (1.94 Å) Al–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent SiO4 tetrahedra, and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca and two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Cu atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Cu, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Cu, and one Al atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom.