cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697704
title: Materials Data on Li5Mn2CoO8 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: 10.17188/1697705
title: Materials Data on LaCo4B by Materials Project

description: LaCo4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All La–Co bond lengths are 2.94 Å. All La–B bond lengths are 2.96 Å. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.96 Å) and twelve longer (3.24 Å) La–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Co atoms. All Co–Co bond lengths are 2.47 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to four La, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.06 Å. B is bonded in a 6-coordinate geometry to three equivalent La and six equivalent Co atoms.
DOI: 10.17188/1697706
title: Materials Data on CeMo5O8 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: 10.17188/1697707
title: Materials Data on FeAgP2O7 by Materials Project

description: AgFeP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–3.07 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 FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–48°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, two equivalent Ag1+, and one P5+ atom.
DOI: 10.17188/1697709
title: Materials Data on Pr4MnSb9 by Materials Project

description: Pr4MnSb9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.56- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.48 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.56- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.78 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.56- atoms. There are a spread of Pr–Sb bond distances ranging from 3.27–3.55 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.56- atoms. There are a spread of Pr–Sb bond distances ranging from 3.26–3.46 Å. Mn2+ is bonded to six Sb+1.56- atoms to form edge-sharing MnSb6 octahedra. There are a spread of Mn–Sb bond distances ranging from 2.78–2.93 Å. There are ten inequivalent Sb+1.56- sites. In the first Sb+1.56- site, Sb+1.56- is bonded in a 2-coordinate geometry to three Pr3+, two equivalent Mn2+, and two equivalent Sb+1.56- atoms. Both Sb–Sb bond lengths are 3.18 Å. In the second Sb+1.56- site, Sb+1.56- is bonded in a 3-coordinate geometry to two Pr3+, three equivalent Mn2+, and two equivalent Sb+1.56- atoms. Both Sb–Sb bond lengths are 3.28 Å. In the third Sb+1.56- site, Sb+1.56- is bonded to six Pr3+ atoms to form distorted face-sharing SbPr6 pentagonal pyramids. In the fourth Sb+1.56- site, Sb+1.56- is bonded in a 8-coordinate geometry to four Pr3+ and four Sb+1.56- atoms. There are two shorter (3.13 Å) and two longer (3.16 Å) Sb–Sb bond lengths. In the fifth Sb+1.56- site, Sb+1.56- is bonded in a distorted body-centered cubic geometry to four equivalent Pr3+ and four equivalent Sb+1.56- atoms. In the sixth Sb+1.56- site, Sb+1.56- is bonded in a 8-coordinate geometry to four Pr3+ and four Sb+1.56- atoms. Both Sb–Sb bond lengths are 3.01 Å. In the seventh Sb+1.56- site, Sb+1.56- is bonded in a distorted body-centered cubic geometry to four Pr3+ and four Sb+1.56- atoms. Both Sb–Sb bond lengths are 3.12 Å. In the eighth Sb+1.56- site, Sb+1.56- is bonded in a 8-coordinate geometry to four Pr3+ and four equivalent Sb+1.56- atoms. In the ninth Sb+1.56- site, Sb+1.56- is bonded in a 5-coordinate geometry to four Pr3+, one Mn2+, and two equivalent Sb+1.56- atoms. In the tenth Sb+1.56- site, Sb+1.56- is bonded in a 7-coordinate geometry to five Pr3+ and two equivalent Sb+1.56- atoms.
DOI: 10.17188/1697710
title: Materials Data on Li4Co5NiO12 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: 10.17188/1697711
title: Materials Data on Na2NiH8(SO6)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: 10.17188/1697712
title: Materials Data on ZnInPd2 by Materials Project

description: Pd2ZnIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent In atoms. All Pd–Zn bond lengths are 2.77 Å. All Pd–In bond lengths are 2.77 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1697713
title: Materials Data on AlF3 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: 10.17188/1697715
title: Materials Data on SrCa7Mn8O22 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: 10.17188/1697716
title: Materials Data on RbCdGeAs2 by Materials Project

description: RbCdGeAs2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to one Rb1+ and seven As3- atoms. The Rb–Rb bond length is 3.87 Å. There are a spread of Rb–As bond distances ranging from 3.47–4.06 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to one Rb1+ and seven As3- atoms. There are a spread of Rb–As bond distances ranging from 3.48–3.87 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form distorted edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.70–2.96 Å. In the second Cd2+ site, Cd2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Cd–As bond distances ranging from 2.69–2.75 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ge–As bond distances ranging from 2.49–2.53 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.49 Å) and two longer (2.51 Å) Ge–As bond lengths. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four Rb1+, three Cd2+, and one Ge3+ atom. In the second As3- site, As3- is bonded to three Rb1+, one Cd2+, and two Ge3+ atoms to form a mixture of distorted corner and edge-sharing AsRb3CdGe2 octahedra. The corner-sharing octahedra tilt angles range from 68–99°. In the third As3- site, As3- is bonded in a 7-coordinate geometry to four Rb1+, two Cd2+, and one Ge3+ atom. In the fourth As3- site, As3- is bonded to three Rb1+, one Cd2+, and two Ge3+ atoms to form a mixture of corner and edge-sharing AsRb3CdGe2 octahedra. The corner-sharing octahedra tilt angles range from 68–99°.
DOI: 10.17188/1697717
title: Materials Data on BiPt3 by Materials Project

description: Pt3Bi is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to eight Pt+0.67- and four equivalent Bi2+ atoms to form PtBi4Pt8 cuboctahedra that share corners with twelve equivalent PtBi4Pt8 cuboctahedra, edges with eight equivalent BiPt12 cuboctahedra, edges with sixteen PtBi4Pt8 cuboctahedra, faces with four equivalent BiPt12 cuboctahedra, and faces with fourteen PtBi4Pt8 cuboctahedra. There are four shorter (2.89 Å) and four longer (2.99 Å) Pt–Pt bond lengths. All Pt–Bi bond lengths are 2.99 Å. In the second Pt+0.67- site, Pt+0.67- is bonded to eight equivalent Pt+0.67- and four equivalent Bi2+ atoms to form distorted PtBi4Pt8 cuboctahedra that share corners with four equivalent PtBi4Pt8 cuboctahedra, corners with eight equivalent BiPt12 cuboctahedra, edges with twenty-four PtBi4Pt8 cuboctahedra, faces with six equivalent BiPt12 cuboctahedra, and faces with twelve PtBi4Pt8 cuboctahedra. All Pt–Bi bond lengths are 2.89 Å. Bi2+ is bonded to twelve Pt+0.67- atoms to form BiPt12 cuboctahedra that share corners with four equivalent BiPt12 cuboctahedra, corners with eight equivalent PtBi4Pt8 cuboctahedra, edges with eight equivalent BiPt12 cuboctahedra, edges with sixteen equivalent PtBi4Pt8 cuboctahedra, faces with four equivalent BiPt12 cuboctahedra, and faces with fourteen PtBi4Pt8 cuboctahedra.
DOI: 10.17188/1697718
title: Materials Data on CaTlCl5O7 by Materials Project

description: (CaTlO4Cl5)2(O2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four trioxirane molecules and one CaTlO4Cl5 sheet oriented in the (2, 0, -1) direction. In the CaTlO4Cl5 sheet, Ca is bonded in a distorted tetrahedral geometry to three O and one Cl atom. There are two shorter (2.19 Å) and one longer (2.28 Å) Ca–O bond lengths. The Ca–Cl bond length is 2.81 Å. Tl is bonded in a distorted rectangular see-saw-like geometry to four Cl atoms. There are two shorter (3.00 Å) and two longer (3.20 Å) Tl–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Cl atoms. Both O–Cl bond lengths are 2.02 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Cl atoms. Both O–Cl bond lengths are 1.74 Å. In the third O site, O is bonded in a linear geometry to one Ca and one Cl atom. The O–Cl bond length is 1.62 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two O atoms. In the second Cl site, Cl is bonded in a distorted single-bond geometry to one Tl and one O atom. In the third Cl site, Cl is bonded in a 3-coordinate geometry to one Ca and two equivalent Tl atoms.
DOI: 10.17188/1697719
title: Materials Data on ScFeB4 by Materials Project

description: ScFeB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sc3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Sc–B bond distances ranging from 2.47–2.62 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Fe–B bond distances ranging from 2.13–2.23 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Sc3+, two equivalent Fe3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.73–1.80 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Sc3+, two equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.69 Å) and one longer (1.70 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Sc3+, four equivalent Fe3+, and three B+1.50- atoms. Both B–B bond lengths are 1.70 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Sc3+, two equivalent Fe3+, and three B+1.50- atoms.
DOI: 10.17188/1697721
title: Materials Data on Rb4Te2H3(S2O3)4 by Materials Project

description: Rb4H3(SO3)4(Te)2(S)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of sixteen hydrogen sulfide molecules, eight tellurium molecules, and one Rb4H3(SO3)4 framework. In the Rb4H3(SO3)4 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Rb–H bond length is 3.17 Å. There are a spread of Rb–O bond distances ranging from 2.89–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (3.09 Å) and one longer (3.15 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.84–3.39 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two equivalent Rb1+ atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Rb1+ atoms. There are two inequivalent S+1.12+ sites. In the first S+1.12+ site, S+1.12+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.48 Å. In the second S+1.12+ site, S+1.12+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S+1.12+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S+1.12+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S+1.12+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S+1.12+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S+1.12+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S+1.12+ atom.
DOI: 10.17188/1697722
title: Materials Data on GaSb 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: 10.17188/1697723
title: Materials Data on NdCuSi by Materials Project

description: NdCuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing NdSi6 pentagonal pyramids. All Nd–Si bond lengths are 3.15 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Nd3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1697724
title: Materials Data on La3TaO7 by Materials Project

description: La3TaO7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.77 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with two equivalent LaO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with two equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are two shorter (2.35 Å) and four longer (2.48 Å) La–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with eight equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are two shorter (1.98 Å) and four longer (2.02 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ta5+ atom. In the third O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1697725
title: Materials Data on BaCa2Mg(SiO4)2 by Materials Project

description: BaCa2MgSi2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent SiO4 tetrahedra, and faces with two equivalent MgO6 octahedra. There are six shorter (2.77 Å) and six longer (3.18 Å) Ba–O bond lengths. Ca2+ is bonded in a distorted single-bond geometry to ten O2- atoms. There are one shorter (2.25 Å) and nine longer (2.75 Å) Ca–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. All Mg–O bond lengths are 2.06 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 12°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three equivalent Ca2+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Ca2+, and one Si4+ atom.
DOI: 10.17188/1697726
title: Materials Data on BaU11(GeO19)2 by Materials Project

description: BaU11(GeO19)2 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.81 Å. There are three inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing UO6 octahedra. There are three shorter (2.06 Å) and three longer (2.14 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, a cornercorner with one GeO4 tetrahedra, an edgeedge with one UO6 octahedra, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of U–O bond distances ranging from 1.83–2.48 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent GeO4 tetrahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of U–O bond distances ranging from 1.81–2.46 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six UO7 pentagonal bipyramids and a cornercorner with one GeO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.77 Å) Ge–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent U6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent U6+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three U6+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two U6+ and one Ge4+ atom.
DOI: 10.17188/1697727
title: Materials Data on NaCa2Ta3O10 by Materials Project

description: NaCa2Ta3O10 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form corner-sharing NaO4 tetrahedra. All Na–O bond lengths are 2.35 Å. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.51–3.03 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.80–2.31 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ca2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Ta5+ atoms.