cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696011
title: Materials Data on Li3Cu4SbO8 by Materials Project

description: Li3Cu4SbO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four LiO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Li–O bond distances ranging from 2.15–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent SbO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are four shorter (2.15 Å) and two longer (2.66 Å) Li–O bond lengths. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent SbO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. There are two shorter (1.98 Å) and four longer (2.19 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four LiO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Cu–O bond distances ranging from 2.00–2.56 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are four shorter (2.03 Å) and two longer (2.05 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Cu2+, and one Sb5+ atom to form distorted OLi3Cu2Sb octahedra that share corners with six equivalent OLi3Cu2Sb octahedra and edges with eight equivalent OLi2Cu3Sb octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, three Cu2+, and one Sb5+ atom to form distorted OLi2Cu3Sb octahedra that share corners with six equivalent OLi2Cu3Sb octahedra and edges with eight OLi3Cu2Sb octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu2+ atoms.
DOI: 10.17188/1696013
title: Materials Data on KYb2Cd2Sb3 by Materials Project

description: KYb2Cd2Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to two equivalent K1+ and five Sb3- atoms. Both K–K bond lengths are 3.52 Å. There are a spread of K–Sb bond distances ranging from 3.42–3.83 Å. There are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.25–3.69 Å. In the second Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with two equivalent YbSb6 octahedra, corners with five equivalent CdSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, edges with four equivalent CdSb4 tetrahedra, and a faceface with one CdSb4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.50 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with five equivalent YbSb6 octahedra, corners with seven CdSb4 tetrahedra, and a faceface with one YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of Cd–Sb bond distances ranging from 2.88–3.02 Å. In the second Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with seven CdSb4 tetrahedra and edges with four equivalent YbSb6 octahedra. There are a spread of Cd–Sb bond distances ranging from 2.82–2.98 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to five Yb2+ and three Cd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to two equivalent K1+, three Yb2+, and three Cd2+ atoms. In the third Sb3- site, Sb3- is bonded in a 9-coordinate geometry to three equivalent K1+, four Yb2+, and two Cd2+ atoms.
DOI: 10.17188/1696014
title: Materials Data on K5Fe2Te5 by Materials Project

description: K5Fe2Te5 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Te2- atoms to form KTe6 octahedra that share edges with six equivalent FeTe4 tetrahedra. All K–Te bond lengths are 3.50 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.64–4.17 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.50–3.95 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of K–Te bond distances ranging from 3.47–3.72 Å. Fe+2.50+ is bonded to four Te2- atoms to form FeTe4 tetrahedra that share an edgeedge with one KTe6 octahedra and edges with two equivalent FeTe4 tetrahedra. There are a spread of Fe–Te bond distances ranging from 2.60–2.63 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a body-centered cubic geometry to eight K1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to six K1+ and two equivalent Fe+2.50+ atoms. In the third Te2- site, Te2- is bonded in a 9-coordinate geometry to six K1+ and three equivalent Fe+2.50+ atoms. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one Fe+2.50+ atom.
DOI: 10.17188/1696015
title: Materials Data on HoPuOs2 by Materials Project

description: PuHoOs2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu is bonded in a body-centered cubic geometry to eight equivalent Os atoms. All Pu–Os bond lengths are 2.93 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Os atoms. All Ho–Os bond lengths are 2.93 Å. Os is bonded in a body-centered cubic geometry to four equivalent Pu and four equivalent Ho atoms.
DOI: 10.17188/1696016
title: Materials Data on Nb3Al2N by Materials Project

description: Nb3Al2N crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Nb is bonded in a bent 150 degrees geometry to six equivalent Al and two equivalent N atoms. There are a spread of Nb–Al bond distances ranging from 2.90–3.02 Å. Both Nb–N bond lengths are 2.21 Å. Al is bonded to nine equivalent Nb and three equivalent Al atoms to form AlNb9Al3 cuboctahedra that share corners with fifteen equivalent AlNb9Al3 cuboctahedra, edges with three equivalent NNb6 octahedra, faces with ten equivalent AlNb9Al3 cuboctahedra, and faces with four equivalent NNb6 octahedra. All Al–Al bond lengths are 2.62 Å. N is bonded to six equivalent Nb atoms to form distorted NNb6 octahedra that share corners with six equivalent NNb6 octahedra, edges with six equivalent AlNb9Al3 cuboctahedra, and faces with eight equivalent AlNb9Al3 cuboctahedra. The corner-sharing octahedral tilt angles are 24°.
DOI: 10.17188/1696017
title: Materials Data on BaSrI4 by Materials Project

description: BaSrI4 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.54 Å) and four longer (3.67 Å) Ba–I bond lengths. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.47 Å) and four longer (3.56 Å) Sr–I bond lengths. I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of corner and edge-sharing IBa2Sr2 tetrahedra.
DOI: 10.17188/1696018
title: Materials Data on YMg2 by Materials Project

description: Mg2Y is beta-derived structured and 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 to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with eight equivalent YY4Mg8 cuboctahedra, edges with ten MgY4Mg8 cuboctahedra, faces with eight YY4Mg8 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.33–3.44 Å. Both Mg–Y bond lengths are 3.34 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form MgY4Mg8 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with six MgY2Mg10 cuboctahedra, edges with twelve YY4Mg8 cuboctahedra, faces with six YY4Mg8 cuboctahedra, and faces with fourteen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.33–3.38 Å. All Mg–Y bond lengths are 3.33 Å. In the third Mg site, Mg is bonded to six Mg and six Y atoms to form MgY6Mg6 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with four equivalent YY4Mg8 cuboctahedra, edges with fourteen MgY2Mg10 cuboctahedra, faces with ten MgY2Mg10 cuboctahedra, and faces with ten YY4Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.38 Å. All Mg–Y bond lengths are 3.38 Å. In the fourth Mg site, Mg is bonded to eight Mg and four Y atoms to form MgY4Mg8 cuboctahedra that share corners with six equivalent MgY4Mg8 cuboctahedra, corners with twelve YY4Mg8 cuboctahedra, edges with six YY4Mg8 cuboctahedra, edges with twelve MgY2Mg10 cuboctahedra, faces with four YY4Mg8 cuboctahedra, and faces with sixteen MgY2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.38 Å. There are two shorter (3.28 Å) and two longer (3.33 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to eight Mg and four Y atoms to form YY4Mg8 cuboctahedra that share corners with six equivalent MgY4Mg8 cuboctahedra, corners with twelve YY4Mg8 cuboctahedra, edges with three equivalent YY4Mg8 cuboctahedra, edges with fifteen MgY2Mg10 cuboctahedra, faces with six YY4Mg8 cuboctahedra, and faces with fourteen MgY2Mg10 cuboctahedra. There are two shorter (3.38 Å) and two longer (3.50 Å) Y–Y bond lengths. In the second Y site, Y is bonded to eight Mg and four Y atoms to form YY4Mg8 cuboctahedra that share corners with six equivalent MgY4Mg8 cuboctahedra, corners with twelve YY4Mg8 cuboctahedra, edges with three equivalent YY4Mg8 cuboctahedra, edges with fifteen MgY4Mg8 cuboctahedra, faces with six YY4Mg8 cuboctahedra, and faces with fourteen MgY2Mg10 cuboctahedra. Both Y–Y bond lengths are 3.38 Å.
DOI: 10.17188/1696019
title: Materials Data on TeMoWS3 by Materials Project

description: WTe2WS2(MoS2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MoS2 sheets oriented in the (0, 0, 1) direction; one WS2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In each MoS2 sheet, Mo6+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W2+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.44 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms. In the WTe2 sheet, W2+ is bonded in a 6-coordinate geometry to six Te2- atoms. All W–Te bond lengths are 2.70 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1696020
title: Materials Data on KFe2P2O11 by Materials Project

description: KFe2P2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.73–2.93 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 1.92–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 1.94–2.47 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. All P–O bond lengths are 1.55 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Fe, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Fe, and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one K, one Fe, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one P atom.
DOI: 10.17188/1696021
title: Materials Data on VPO5 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: 10.17188/1696023
title: Materials Data on Er2GaCu by Materials Project

description: Er2CuGa is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Ga atoms. All Er–Cu bond lengths are 3.00 Å. All Er–Ga bond lengths are 3.07 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1696024
title: Materials Data on ZrSnN2 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: 10.17188/1696025
title: Materials Data on Mg3Sn by Materials Project

description: Mg3Sn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve equivalent SnMg6 cuboctahedra, corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent SnMg6 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.33 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Mg and three equivalent Sn atoms to form distorted MgMg3Sn3 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with two equivalent MgMg3Sn3 cuboctahedra. All Mg–Sn bond lengths are 3.16 Å. Sn is bonded to six equivalent Mg atoms to form distorted SnMg6 cuboctahedra that share corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent SnMg6 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra.
DOI: 10.17188/1696026
title: Materials Data on Dy2Ge6Pt by Materials Project

description: Dy2PtGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.99–3.14 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Pt and ten Ge atoms. All Dy–Pt bond lengths are 3.15 Å. There are a spread of Dy–Ge bond distances ranging from 3.14–3.40 Å. Pt is bonded in a 9-coordinate geometry to four equivalent Dy and five Ge atoms. There are one shorter (2.42 Å) and four longer (2.51 Å) Pt–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Dy, two equivalent Pt, and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.90 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Dy and five Ge atoms. All Ge–Ge bond lengths are 2.90 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Dy, two equivalent Pt, and five Ge atoms. The Ge–Ge bond length is 2.50 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Dy and five Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Dy, one Pt, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Dy and two equivalent Ge atoms.
DOI: 10.17188/1696027
title: Materials Data on PrNi5Sn by Materials Project

description: PrNi5Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Ni and two Sn atoms. There are six shorter (2.85 Å) and twelve longer (3.21 Å) Pr–Ni bond lengths. Both Pr–Sn bond lengths are 3.21 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Sn atoms. There are six shorter (2.97 Å) and six longer (3.21 Å) Pr–Ni bond lengths. All Pr–Sn bond lengths are 3.33 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three Pr, seven Ni, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing NiPr3Ni7Sn2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.50 Å. Both Ni–Sn bond lengths are 2.72 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent Pr, three equivalent Ni, and four Sn atoms. There are one shorter (2.59 Å) and three longer (2.98 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and nine Ni atoms. All Ni–Ni bond lengths are 2.85 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and nine Ni atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four Pr and ten Ni atoms. There are one shorter (2.59 Å) and three longer (2.98 Å) Sn–Ni bond lengths. In the second Sn site, Sn is bonded in a 1-coordinate geometry to four Pr and ten Ni atoms. There are one shorter (3.21 Å) and three longer (3.33 Å) Sn–Pr bond lengths. All Sn–Ni bond lengths are 2.72 Å. In the third Sn site, Sn is bonded in a 1-coordinate geometry to four Pr and ten Ni atoms. All Sn–Pr bond lengths are 3.33 Å. All Sn–Ni bond lengths are 2.72 Å.
DOI: 10.17188/1696029
title: Materials Data on Eu4C2N4F5 by Materials Project

description: Eu4C2N4F5 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are four inequivalent Eu+2.25+ sites. In the first Eu+2.25+ site, Eu+2.25+ is bonded in a 9-coordinate geometry to four N3- and five F1- atoms. There are a spread of Eu–N bond distances ranging from 2.61–2.75 Å. There are a spread of Eu–F bond distances ranging from 2.44–2.58 Å. In the second Eu+2.25+ site, Eu+2.25+ is bonded in a 8-coordinate geometry to three N3- and five F1- atoms. There are a spread of Eu–N bond distances ranging from 2.59–2.95 Å. There are a spread of Eu–F bond distances ranging from 2.41–2.54 Å. In the third Eu+2.25+ site, Eu+2.25+ is bonded in a 8-coordinate geometry to three N3- and five F1- atoms. There are a spread of Eu–N bond distances ranging from 2.62–2.93 Å. There are a spread of Eu–F bond distances ranging from 2.45–2.60 Å. In the fourth Eu+2.25+ site, Eu+2.25+ is bonded in a 7-coordinate geometry to two N3- and five F1- atoms. There are one shorter (2.54 Å) and one longer (2.58 Å) Eu–N bond lengths. There are a spread of Eu–F bond distances ranging from 2.38–2.56 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three Eu+2.25+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Eu+2.25+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three Eu+2.25+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three Eu+2.25+ and one C4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Eu+2.25+ atoms. In the second F1- site, F1- is bonded to four Eu+2.25+ atoms to form a mixture of distorted corner and edge-sharing FEu4 tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Eu+2.25+ atoms. In the fourth F1- site, F1- is bonded to four Eu+2.25+ atoms to form a mixture of distorted corner and edge-sharing FEu4 tetrahedra. In the fifth F1- site, F1- is bonded to four Eu+2.25+ atoms to form a mixture of corner and edge-sharing FEu4 tetrahedra.