cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744553
title: Materials Data on K2P3NO12 by Materials Project

description: (K2(PO4)3)2N2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four ammonia molecules and one K2(PO4)3 framework. In the K2(PO4)3 framework, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.81–2.99 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four equivalent O atoms. All P–O bond lengths are 1.55 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom.
DOI: 10.17188/1744554
title: Materials Data on LuCoB4 by Materials Project

description: LuCoB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Lu–B bond distances ranging from 2.53–2.67 Å. Co3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Co–B bond distances ranging from 2.16–2.27 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 two equivalent Lu3+, four equivalent Co3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.68–1.72 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Co3+, and three B+1.50- atoms. There is one shorter (1.76 Å) and one longer (1.79 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Co3+, and three B+1.50- atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Co3+, and three B+1.50- atoms.
DOI: 10.17188/1744555
title: Materials Data on K3Al3OF12 by Materials Project

description: K3Al3OF12 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six F atoms. There are a spread of K–F bond distances ranging from 2.57–2.78 Å. In the second K site, K is bonded in a 11-coordinate geometry to one O and ten F atoms. The K–O bond length is 2.97 Å. There are a spread of K–F bond distances ranging from 2.99–3.10 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six F atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Al–F bond distances ranging from 1.78–1.88 Å. In the second Al site, Al is bonded to six F atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Al–F bond distances ranging from 1.77–1.87 Å. O is bonded in a single-bond geometry to one K atom. There are five inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent K and one Al atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent K and one Al atom. In the third F site, F is bonded in a bent 150 degrees geometry to one K and two Al atoms. In the fourth F site, F is bonded in a distorted single-bond geometry to three K and one Al atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one K and two equivalent Al atoms.
DOI: 10.17188/1744556
title: Materials Data on Eu2Sb3 by Materials Project

description: Eu2Sb3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.30–3.66 Å. In the second Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to nine Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.28–3.97 Å. In the third Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to ten Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.29–3.97 Å. In the fourth Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.29–3.45 Å. In the fifth Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.27–3.51 Å. There are six inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 4-coordinate geometry to five Eu3+ and three Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.98–3.31 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to five Eu3+ and three Sb2- atoms. There are one shorter (2.95 Å) and one longer (3.32 Å) Sb–Sb bond lengths. In the third Sb2- site, Sb2- is bonded in a 7-coordinate geometry to six Eu3+ and three Sb2- atoms. There are one shorter (3.08 Å) and one longer (3.48 Å) Sb–Sb bond lengths. In the fourth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Eu3+ and two Sb2- atoms. The Sb–Sb bond length is 3.10 Å. In the fifth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Eu3+ and two Sb2- atoms. In the sixth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to six Eu3+ and three Sb2- atoms. The Sb–Sb bond length is 3.01 Å.
DOI: 10.17188/1744557
title: Materials Data on Rb2UI5 by Materials Project

description: Rb2UI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.72–3.98 Å. U3+ is bonded to seven I1- atoms to form distorted edge-sharing UI7 pentagonal bipyramids. There are a spread of U–I bond distances ranging from 3.19–3.25 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent Rb1+ and one U3+ atom to form a mixture of distorted edge, face, and corner-sharing IRb4U trigonal bipyramids. In the second I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one U3+ atom. In the third I1- site, I1- is bonded to four equivalent Rb1+ and one U3+ atom to form a mixture of distorted edge, face, and corner-sharing IRb4U trigonal bipyramids. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent U3+ atoms.
DOI: 10.17188/1744558
title: Materials Data on K2EuCuCl6 by Materials Project

description: K2EuCuCl6 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 EuCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All K–Cl bond lengths are 3.69 Å. Eu3+ is bonded to six equivalent Cl1- atoms to form EuCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–Cl bond lengths are 2.73 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent EuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.48 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Eu3+, and one Cu1+ atom.
DOI: 10.17188/1744559
title: Materials Data on Na2LiYCl6 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: 10.17188/1744560
title: Materials Data on V2PbO6 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: 10.17188/1744561
title: Materials Data on ZnFe4(CuO4)3 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: 10.17188/1744562
title: Materials Data on MgSi(HO)6 by Materials Project

description: MgSi(HO)6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Mg–O bond distances ranging from 2.08–2.15 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Si–O bond distances ranging from 1.80–1.84 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom.
DOI: 10.17188/1744563
title: Materials Data on Mg2CdAg by Materials Project

description: Mg2AgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Cd atoms. All Mg–Ag bond lengths are 2.96 Å. All Mg–Cd bond lengths are 2.96 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1744564
title: Materials Data on Zn5NiN4 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: 10.17188/1744566
title: Materials Data on Ca5Al11TlSi13O48 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: 10.17188/1744567
title: Materials Data on Mn2AlO4 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: 10.17188/1744568
title: Materials Data on MnAlFeCo by Materials Project

description: MnFeCoAl is Heusler-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms. All Mn–Fe bond lengths are 2.46 Å. All Mn–Co bond lengths are 2.46 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Fe–Al bond lengths are 2.46 Å. Co is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Co–Al bond lengths are 2.46 Å. Al is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms.
DOI: 10.17188/1744569
title: Materials Data on NaBiS2 by Materials Project

description: NaBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.78 Å) and four longer (2.89 Å) Na–S bond lengths. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.78 Å) and four longer (2.89 Å) Bi–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SNa2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Na1+ and two equivalent Bi3+ atoms to form SNa4Bi2 octahedra that share corners with six equivalent SNa4Bi2 octahedra and edges with twelve SNa2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1744571
title: Materials Data on YMg6Ni by Materials Project

description: Mg6YNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and two equivalent Ni atoms. The Mg–Mg bond length is 3.09 Å. Both Mg–Ni bond lengths are 3.00 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and two equivalent Y atoms. There are two shorter (3.02 Å) and four longer (3.07 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.12 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Ni atom. The Mg–Ni bond length is 2.90 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Ni atoms. Both Mg–Ni bond lengths are 3.11 Å. Y is bonded in a 2-coordinate geometry to two equivalent Mg and two equivalent Ni atoms. Both Y–Ni bond lengths are 2.99 Å. Ni is bonded in a 10-coordinate geometry to eight Mg and two equivalent Y atoms.
DOI: 10.17188/1744572
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: 10.17188/1744573
title: Materials Data on Pm3Hg by Materials Project

description: Pm3Hg is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pm is bonded in a distorted see-saw-like geometry to four equivalent Hg atoms. There are two shorter (3.38 Å) and two longer (3.54 Å) Pm–Hg bond lengths. Hg is bonded to twelve equivalent Pm atoms to form a mixture of corner and face-sharing HgPm12 cuboctahedra.
DOI: 10.17188/1744575
title: Materials Data on CrCo3 by Materials Project

description: Co3Cr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr is bonded to twelve Co atoms to form CrCo12 cuboctahedra that share corners with six equivalent CrCo12 cuboctahedra, corners with twelve CoCr4Co8 cuboctahedra, edges with eighteen CoCr4Co8 cuboctahedra, faces with eight equivalent CrCo12 cuboctahedra, and faces with twelve CoCr4Co8 cuboctahedra. There are six shorter (2.46 Å) and six longer (2.50 Å) Cr–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Cr and eight Co atoms to form CoCr4Co8 cuboctahedra that share corners with four equivalent CrCo12 cuboctahedra, corners with fourteen CoCr4Co8 cuboctahedra, edges with six equivalent CrCo12 cuboctahedra, edges with twelve CoCr4Co8 cuboctahedra, faces with four equivalent CrCo12 cuboctahedra, and faces with sixteen CoCr4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.51 Å. In the second Co site, Co is bonded to four equivalent Cr and eight equivalent Co atoms to form CoCr4Co8 cuboctahedra that share corners with four equivalent CrCo12 cuboctahedra, corners with fourteen CoCr4Co8 cuboctahedra, edges with six equivalent CrCo12 cuboctahedra, edges with twelve equivalent CoCr4Co8 cuboctahedra, faces with four equivalent CrCo12 cuboctahedra, and faces with sixteen CoCr4Co8 cuboctahedra. In the third Co site, Co is bonded to four equivalent Cr and eight equivalent Co atoms to form CoCr4Co8 cuboctahedra that share corners with four equivalent CrCo12 cuboctahedra, corners with fourteen CoCr4Co8 cuboctahedra, edges with six equivalent CrCo12 cuboctahedra, edges with twelve equivalent CoCr4Co8 cuboctahedra, faces with four equivalent CrCo12 cuboctahedra, and faces with sixteen CoCr4Co8 cuboctahedra.
DOI: 10.17188/1744576
title: Materials Data on Li4MnFe3(BO3)4 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: 10.17188/1744577
title: Materials Data on SiBr2 by Materials Project

description: SiBr2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four dibromosilane molecules. Si4- is bonded in a distorted water-like geometry to two equivalent Br2+ atoms. Both Si–Br bond lengths are 2.23 Å. Br2+ is bonded in a single-bond geometry to one Si4- atom.
DOI: 10.17188/1744578
title: Materials Data on LiV2F9 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: 10.17188/1744579
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.75–3.05 Å. In the second Ce4+ site, Ce4+ is bonded to six Se2- atoms to form distorted edge-sharing CeSe6 pentagonal pyramids. There are a spread of Ce–Se bond distances ranging from 2.75–3.05 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ce4+ atoms. In the second Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a square co-planar geometry to four Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ce4+ atoms.
DOI: 10.17188/1744580
title: Materials Data on CaBi2P2O9 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: 10.17188/1744581
title: Materials Data on Ca3Ti3Cr2O12 by Materials Project

description: Ca3Ti3Cr2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.42 Å) and four longer (2.59 Å) Ca–O bond lengths. Ti4+ is bonded to four equivalent O2- atoms to form TiO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–O bond lengths are 1.84 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent TiO4 tetrahedra. All Cr–O bond lengths are 2.03 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti4+, and one Cr3+ atom.
DOI: 10.17188/1744582
title: Materials Data on Ca3Al3N5 by Materials Project

description: Ca3Al3N5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.34–2.59 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.94 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.38–2.94 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.86–1.95 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.89–1.93 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.87–1.94 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Ca2+ and three Al3+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two Al3+ atoms. In the third N3- site, N3- is bonded to four Ca2+ and two equivalent Al3+ atoms to form distorted edge-sharing NCa4Al2 octahedra. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to three Ca2+ and three Al3+ atoms. In the fifth N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two Al3+ atoms.