cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740462
title: Materials Data on KBaV5O18 by Materials Project

description: KBaV5O16O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four oxygen molecules and one KBaV5O16 framework. In the KBaV5O16 framework, K is bonded in a 4-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.55–3.25 Å. Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.22 Å. There are five inequivalent V sites. In the first V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.72–2.16 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.66–2.35 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.66–2.42 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.24 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.28 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to one K and three V atoms to form distorted edge-sharing OKV3 tetrahedra. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Ba, and two V atoms. In the third O site, O is bonded to six V atoms to form distorted OV6 octahedra that share an edgeedge with one OV6 octahedra and edges with two equivalent OKV3 tetrahedra. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Ba, and two V atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one K, one Ba, and one V atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K, one Ba, and one V atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one V atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one K, two equivalent Ba, and one V atom. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Ba and one O atom.
DOI: 10.17188/1740463
title: Materials Data on Tb5(SiB4)2 by Materials Project

description: Tb5Si2B8 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional and consists of four silicon molecules and one Tb5B8 framework. In the Tb5B8 framework, there are two inequivalent Tb+3.20+ sites. In the first Tb+3.20+ site, Tb+3.20+ is bonded in a 9-coordinate geometry to nine B3- atoms. There are a spread of Tb–B bond distances ranging from 2.65–2.98 Å. In the second Tb+3.20+ site, Tb+3.20+ is bonded in a linear geometry to two equivalent B3- atoms. Both Tb–B bond lengths are 2.76 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Tb+3.20+ and five B3- atoms. There are a spread of B–B bond distances ranging from 1.76–1.84 Å. In the second B3- site, B3- is bonded in a 3-coordinate geometry to six equivalent Tb+3.20+ and three B3- atoms. The B–B bond length is 1.85 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to five Tb+3.20+ and four equivalent B3- atoms.
DOI: 10.17188/1740464
title: Materials Data on Nd5MgAl4 by Materials Project

description: MgNd5Al4 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. All Mg–Nd bond lengths are 3.35 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Nd–Al bond lengths are 3.19 Å. In the second Nd site, Nd is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (3.22 Å) and four longer (3.27 Å) Nd–Al bond lengths. In the third Nd site, Nd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Nd–Al bond lengths are 3.23 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight Nd atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight Nd atoms.
DOI: 10.17188/1740465
title: Materials Data on Na2FePCO7 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: 10.17188/1740467
title: Materials Data on Hg2P2H6O7 by Materials Project

description: Hg2P2H2O7(H2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four hydrogen molecules and one Hg2P2H2O7 sheet oriented in the (0, 0, 1) direction. In the Hg2P2H2O7 sheet, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–3.02 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one H and three O2- atoms. The Hg–H bond length is 1.60 Å. There are a spread of Hg–O bond distances ranging from 2.15–2.68 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one Hg2+ atom. In the second H site, H is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Hg2+ and one P5+ atom.
DOI: 10.17188/1740468
title: Materials Data on LiNi(PO3)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: 10.17188/1740469
title: Materials Data on VSiRh by Materials Project

description: VRhSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded to four equivalent Rh and six equivalent Si atoms to form distorted VSi6Rh4 tetrahedra that share corners with four equivalent SiV6Rh4 tetrahedra, corners with six equivalent VSi6Rh4 tetrahedra, edges with six equivalent SiV6Rh4 tetrahedra, and faces with twelve equivalent VSi6Rh4 tetrahedra. All V–Rh bond lengths are 2.48 Å. All V–Si bond lengths are 2.86 Å. Rh is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Si atoms. All Rh–Si bond lengths are 2.48 Å. Si is bonded to six equivalent V and four equivalent Rh atoms to form distorted SiV6Rh4 tetrahedra that share corners with four equivalent VSi6Rh4 tetrahedra, corners with six equivalent SiV6Rh4 tetrahedra, edges with six equivalent VSi6Rh4 tetrahedra, and faces with twelve equivalent SiV6Rh4 tetrahedra.
DOI: 10.17188/1740470
title: Materials Data on AgI3O8 by Materials Project

description: AgO8I3 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.52–2.91 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are four shorter (2.47 Å) and two longer (2.91 Å) Ag–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.86 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and two equivalent I5+ atoms. There are one shorter (1.82 Å) and one longer (2.74 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two I5+ atoms. There are one shorter (1.97 Å) and one longer (2.09 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.84–2.81 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and two equivalent I5+ atoms. There are one shorter (1.81 Å) and one longer (2.74 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two I5+ atoms. There are one shorter (1.98 Å) and one longer (2.08 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.85–2.82 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a distorted see-saw-like geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the fourth I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms.
DOI: 10.17188/1740471
title: Materials Data on Na3CoPCO7 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: 10.17188/1740474
title: Materials Data on Nd3Cu4(P2O)2 by Materials Project

description: Nd3Cu4(P2O)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Nd–P bond lengths are 3.29 Å. All Nd–O bond lengths are 2.33 Å. In the second Nd3+ site, Nd3+ is bonded to eight equivalent P3- atoms to form NdP8 hexagonal bipyramids that share corners with sixteen equivalent CuP4 tetrahedra, edges with four equivalent NdP8 hexagonal bipyramids, edges with eight equivalent CuP4 tetrahedra, and faces with four equivalent NdP8 hexagonal bipyramids. All Nd–P bond lengths are 3.03 Å. Cu+1.75+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four equivalent NdP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent NdP8 hexagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.43 Å) Cu–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Cu+1.75+, and one P3- atom. The P–P bond length is 2.23 Å. In the second P3- site, P3- is bonded in a 4-coordinate geometry to four equivalent Nd3+ and four equivalent Cu+1.75+ atoms. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.
DOI: 10.17188/1740475
title: Materials Data on MgGa5 by Materials Project

description: MgGa5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Ga atoms to form MgGa12 cuboctahedra that share edges with six equivalent MgGa12 cuboctahedra, edges with twelve equivalent GaMg2Ga10 cuboctahedra, faces with two equivalent MgGa12 cuboctahedra, and faces with twelve equivalent GaMg2Ga10 cuboctahedra. There are six shorter (2.95 Å) and six longer (3.08 Å) Mg–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Mg and ten Ga atoms to form distorted GaMg2Ga10 cuboctahedra that share corners with eighteen equivalent GaMg2Ga10 cuboctahedra, edges with four equivalent MgGa12 cuboctahedra, edges with six equivalent GaMg2Ga10 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with eight equivalent GaMg2Ga10 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.93–3.06 Å. In the second Ga site, Ga is bonded in a distorted trigonal planar geometry to three equivalent Mg and six equivalent Ga atoms.
DOI: 10.17188/1740476
title: Materials Data on LiMnPO4 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: 10.17188/1740477
title: Materials Data on Cu3NiH6(ClO3)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: 10.17188/1740478
title: Materials Data on Y2Mg by Materials Project

description: MgY2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form MgY9Mg3 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve equivalent MgY9Mg3 cuboctahedra, edges with six equivalent MgY9Mg3 cuboctahedra, edges with twelve equivalent YY8Mg4 cuboctahedra, faces with four equivalent MgY9Mg3 cuboctahedra, and faces with sixteen YY8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.46 Å. There are six shorter (3.46 Å) and three longer (3.49 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen equivalent YY8Mg4 cuboctahedra, edges with eight equivalent MgY9Mg3 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, faces with eight equivalent MgY9Mg3 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.40–3.50 Å. In the second Y site, Y is bonded to six equivalent Mg and six equivalent Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve equivalent MgY9Mg3 cuboctahedra, edges with eighteen YY8Mg4 cuboctahedra, faces with eight equivalent MgY9Mg3 cuboctahedra, and faces with twelve equivalent YY8Mg4 cuboctahedra.
DOI: 10.17188/1740479
title: Materials Data on BiWO5 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: 10.17188/1740480
title: Materials Data on Ca3Bi3N5 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: 10.17188/1740481
title: Materials Data on Pr2NiPtO6 by Materials Project

description: Pr2PtNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.78 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are two shorter (2.05 Å) and four longer (2.06 Å) Pt–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are two shorter (2.06 Å) and four longer (2.10 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+, one Pt4+, and one Ni2+ atom to form distorted corner-sharing OPr2NiPt tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+, one Pt4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+, one Pt4+, and one Ni2+ atom.
DOI: 10.17188/1740482
title: Materials Data on Mn3Sn2Pd5 by Materials Project

description: Mn3Pd5Sn2 is Heusler-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.77–2.81 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are six shorter (2.77 Å) and two longer (2.78 Å) Mn–Pd bond lengths. In the third Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.71–2.81 Å. In the fourth Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are two shorter (2.75 Å) and six longer (2.76 Å) Mn–Pd bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.77 Å. In the second Pd site, Pd is bonded in a body-centered cubic geometry to seven Mn and one Sn atom. The Pd–Sn bond length is 2.80 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to five Mn and three equivalent Sn atoms. All Pd–Sn bond lengths are 2.78 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to seven Mn and one Sn atom. There are a spread of Pd–Mn bond distances ranging from 2.71–2.77 Å. The Pd–Sn bond length is 2.80 Å. In the fifth Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four Sn atoms. All Pd–Sn bond lengths are 2.78 Å. In the sixth Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four Sn atoms. There are three shorter (2.77 Å) and one longer (2.79 Å) Pd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms.
DOI: 10.17188/1740483
title: Materials Data on NdSmO2 by Materials Project

description: SmNdO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sm2+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with two equivalent NdO6 octahedra, corners with four equivalent SmO6 octahedra, edges with four equivalent SmO6 octahedra, and edges with eight equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.48 Å) and four longer (2.50 Å) Sm–O bond lengths. Nd2+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with two equivalent SmO6 octahedra, corners with four equivalent NdO6 octahedra, edges with four equivalent NdO6 octahedra, and edges with eight equivalent SmO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.50 Å) and two longer (2.53 Å) Nd–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sm2+ and three equivalent Nd2+ atoms to form a mixture of edge and corner-sharing ONd3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three equivalent Sm2+ and three equivalent Nd2+ atoms to form a mixture of edge and corner-sharing ONd3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.48 Å) and two longer (2.50 Å) O–Sm bond lengths. In the third O2- site, O2- is bonded to three equivalent Sm2+ and three equivalent Nd2+ atoms to form a mixture of edge and corner-sharing ONd3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.48 Å) and two longer (2.50 Å) O–Sm bond lengths. There are two shorter (2.50 Å) and one longer (2.53 Å) O–Nd bond lengths. In the fourth O2- site, O2- is bonded to three equivalent Sm2+ and three equivalent Nd2+ atoms to form a mixture of edge and corner-sharing ONd3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three equivalent Sm2+ and three equivalent Nd2+ atoms to form a mixture of edge and corner-sharing ONd3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.50 Å) and one longer (2.53 Å) O–Nd bond lengths.
DOI: 10.17188/1740484
title: Materials Data on BaCa2WN4 by Materials Project

description: BaCa2WN4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.43 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.35–2.58 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 2.42–2.98 Å. W6+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.88 Å) and two longer (1.89 Å) W–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two Ca2+, and one W6+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to two equivalent Ba2+, three Ca2+, and one W6+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Ca2+, and one W6+ atom. In the fourth N3- site, N3- is bonded to two equivalent Ba2+, three Ca2+, and one W6+ atom to form a mixture of distorted edge and corner-sharing NBa2Ca3W octahedra. The corner-sharing octahedral tilt angles are 63°.