cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709765
title: Materials Data on NpNO5 by Materials Project

description: NpNO5 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one NpNO5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Np5+ sites. In the first Np5+ site, Np5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Np–O bond distances ranging from 1.78–2.67 Å. In the second Np5+ site, Np5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Np–O bond distances ranging from 1.78–2.45 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.40 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) N–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np5+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Np5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Np5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Np5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Np5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Np5+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Np5+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Np5+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.
DOI: 10.17188/1709766
title: Materials Data on Li4CoOF5 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: 10.17188/1709767
title: Materials Data on Nd6Ge3Se14 by Materials Project

description: Nd6Ge3Se14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.99–3.33 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.98–3.28 Å. There are three inequivalent Ge+3.33+ sites. In the first Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.35 Å) and three longer (2.41 Å) Ge–Se bond lengths. In the second Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.35 Å) and three longer (2.41 Å) Ge–Se bond lengths. In the third Ge+3.33+ site, Ge+3.33+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.82 Å) and three longer (2.86 Å) Ge–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Nd3+ and one Ge+3.33+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Nd3+ and one Ge+3.33+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ge+3.33+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ge+3.33+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ge+3.33+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ge+3.33+ atom.
DOI: 10.17188/1709768
title: Materials Data on Na3InBr6 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: 10.17188/1709769
title: Materials Data on KGd(BH4)4 by Materials Project

description: KGd(BH4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four H+0.50+ atoms. There are two shorter (2.43 Å) and two longer (2.66 Å) K–H bond lengths. Gd3+ is bonded in a distorted q6 geometry to ten H+0.50+ atoms. There are a spread of Gd–H bond distances ranging from 2.28–2.46 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.21 Å) and three longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.21 Å) and two longer (1.24 Å) B–H bond length. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Gd3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Gd3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Gd3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Gd3+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Gd3+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted bent 150 degrees geometry to one K1+ and one B3- atom.
DOI: 10.17188/1709770
title: Materials Data on Cs2NaGdCl6 by Materials Project

description: Cs2NaGdCl6 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 NaCl6 octahedra, and faces with four equivalent GdCl6 octahedra. All Cs–Cl bond lengths are 3.88 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent GdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.81 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Cl bond lengths are 2.67 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Gd3+ atom.
DOI: 10.17188/1709771
title: Materials Data on K2BiAuCl6 by Materials Project

description: K2AuBiCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent AuCl6 octahedra, and faces with four equivalent BiCl6 octahedra. All K–Cl bond lengths are 3.83 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent BiCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.69 Å. Bi3+ is bonded to six equivalent Cl1- atoms to form BiCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Cl bond lengths are 2.72 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Au1+, and one Bi3+ atom.
DOI: 10.17188/1709772
title: Materials Data on SrCoO3 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: 10.17188/1709773
title: Materials Data on Mn6O7F5 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: 10.17188/1709774
title: Materials Data on Ga2CoP3NO14 by Materials Project

description: (CoGa2P3O14)2N2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ammonia molecules and one CoGa2P3O14 framework. In the CoGa2P3O14 framework, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent GaO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.90–2.16 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one CoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ga–O bond distances ranging from 1.85–2.14 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 four equivalent GaO5 trigonal bipyramids and an edgeedge with one CoO6 octahedra. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Ga3+, and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom.
DOI: 10.17188/1709775
title: Materials Data on TiFeSbO6 by Materials Project

description: TiFeSbO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Fe3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Fe3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Fe3+, and one Sb5+ atom.
DOI: 10.17188/1709776
title: Materials Data on Li9P8W3O29 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: 10.17188/1709777
title: Materials Data on Cr5(GeN3)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: 10.17188/1709779
title: Materials Data on Al2Sb2O7 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: 10.17188/1709780
title: Materials Data on Li2TiBi by Materials Project

description: Li2TiBi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Bi atoms. All Li–Ti bond lengths are 2.93 Å. All Li–Bi bond lengths are 2.93 Å. Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Li atoms. Bi is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1709781
title: Materials Data on Li2VCr(P2O7)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: 10.17188/1709783
title: Materials Data on Fe2Cu2Ge4O13 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: 10.17188/1709785
title: Materials Data on TlHPd3 by Materials Project

description: Pd3TlH is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded to four equivalent Tl and two equivalent H atoms to form a mixture of face, edge, and corner-sharing PdTl4H2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. All Pd–Tl bond lengths are 2.93 Å. Both Pd–H bond lengths are 2.07 Å. Tl is bonded to twelve equivalent Pd atoms to form TlPd12 cuboctahedra that share corners with twelve equivalent TlPd12 cuboctahedra, faces with six equivalent TlPd12 cuboctahedra, and faces with eight equivalent HPd6 octahedra. H is bonded to six equivalent Pd atoms to form HPd6 octahedra that share corners with six equivalent HPd6 octahedra and faces with eight equivalent TlPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1709786
title: Materials Data on Sr15Pd5O24 by Materials Project

description: Sr15Pd5O24 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.49 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.48 Å) Sr–O bond lengths. There are three inequivalent Pd+3.60+ sites. In the first Pd+3.60+ site, Pd+3.60+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.09 Å) Pd–O bond lengths. In the second Pd+3.60+ site, Pd+3.60+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.10 Å) Pd–O bond lengths. In the third Pd+3.60+ site, Pd+3.60+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Pd–O bond lengths are 2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted edge, face, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 2–66°. In the second O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted edge, face, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the third O2- site, O2- is bonded to four Sr2+ and two Pd+3.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted edge, face, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 1–66°.
DOI: 10.17188/1709787
title: Materials Data on Al3ZnCr8 by Materials Project

description: Cr8ZnAl3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a 9-coordinate geometry to four equivalent Cr, four equivalent Zn, and one Al atom. All Cr–Cr bond lengths are 2.39 Å. All Cr–Zn bond lengths are 2.64 Å. The Cr–Al bond length is 2.73 Å. In the second Cr site, Cr is bonded in a 9-coordinate geometry to four equivalent Cr and five Al atoms. All Cr–Cr bond lengths are 2.40 Å. There are four shorter (2.63 Å) and one longer (2.72 Å) Cr–Al bond lengths. In the third Cr site, Cr is bonded in a 9-coordinate geometry to four equivalent Cr and five Al atoms. There are four shorter (2.63 Å) and one longer (2.71 Å) Cr–Al bond lengths. In the fourth Cr site, Cr is bonded in a 8-coordinate geometry to four equivalent Cr, one Zn, and four equivalent Al atoms. The Cr–Zn bond length is 2.71 Å. All Cr–Al bond lengths are 2.64 Å. Zn is bonded in a 8-coordinate geometry to ten Cr and four equivalent Zn atoms. All Zn–Zn bond lengths are 2.98 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to ten Cr and four equivalent Al atoms. All Al–Al bond lengths are 2.98 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to ten Cr atoms.
DOI: 10.17188/1709788
title: Materials Data on LiAlPO5 by Materials Project

description: LiAlPO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Al–O bond distances ranging from 1.85–1.94 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are five inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li, one Al, and one P atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Al atoms. In the third O site, O is bonded in a distorted T-shaped geometry to one Li, one Al, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Li, one Al, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Al, and one P atom.
DOI: 10.17188/1709789
title: Materials Data on FeSnO3 by Materials Project

description: FeSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe2+ is bonded to twelve equivalent O2- atoms to form FeO12 cuboctahedra that share corners with twelve equivalent FeO12 cuboctahedra, faces with six equivalent FeO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. All Fe–O bond lengths are 2.85 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight equivalent FeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.01 Å. O2- is bonded in a linear geometry to four equivalent Fe2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1709790
title: Materials Data on Cu3N by Materials Project

description: Cu3N crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Cu3N sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 2.01 Å. In the second Cu1+ site, Cu1+ is bonded in a single-bond geometry to one N3- atom. The Cu–N bond length is 1.96 Å. N3- is bonded to six Cu1+ atoms to form a mixture of edge and corner-sharing NCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1709791
title: Materials Data on CaAsO6 by Materials Project

description: CaAsO6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.04 Å. As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.69–1.97 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Ca, one As, and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one As atom. In the third O site, O is bonded in a single-bond geometry to one Ca atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one As atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Ca and one As atom.