cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290268
title: Materials Data on Ti3NO4 by Materials Project

description: Ti3NO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 24–50°. The Ti–N bond length is 1.97 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Ti–N bond lengths are 2.05 Å. There are two shorter (1.95 Å) and two longer (2.19 Å) Ti–O bond lengths. N3- is bonded to four Ti+3.67+ atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent NTi4 trigonal pyramids, corners with two equivalent OTi4 trigonal pyramids, and edges with four equivalent OTi4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.67+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three equivalent OTi4 trigonal pyramids, edges with two equivalent NTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.67+ atoms.
DOI: 10.17188/1290269
title: Materials Data on Y2CuO4 by Materials Project

description: Y2CuO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.44 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.
DOI: 10.17188/1290270
title: Materials Data on Cu2O3 by Materials Project

description: Cu2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four equivalent CuO6 octahedra, a cornercorner with one OCu3O tetrahedra, edges with three equivalent CuO6 octahedra, and edges with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–72°. There are a spread of Cu–O bond distances ranging from 1.93–2.11 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent CuO6 octahedra, corners with two equivalent OCu3O tetrahedra, corners with four equivalent CuO5 trigonal bipyramids, and edges with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–62°. There are a spread of Cu–O bond distances ranging from 1.87–2.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu3+ and one O2- atom to form distorted OCu3O tetrahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent OCu3O tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, corners with ten OCu4 trigonal pyramids, and an edgeedge with one OCu4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 70–75°. The O–O bond length is 1.40 Å. In the second O2- site, O2- is bonded to four Cu3+ atoms to form distorted OCu4 trigonal pyramids that share corners with four equivalent OCu3O tetrahedra, corners with six OCu4 trigonal pyramids, an edgeedge with one OCu3O tetrahedra, and edges with three OCu4 trigonal pyramids. In the third O2- site, O2- is bonded to four Cu3+ atoms to form OCu4 trigonal pyramids that share corners with six equivalent OCu3O tetrahedra, corners with six OCu4 trigonal pyramids, and edges with three OCu4 trigonal pyramids.
DOI: 10.17188/1290271
title: Materials Data on Li2Fe3S4 by Materials Project

description: Li2Fe3S4 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share corners with six equivalent FeS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, corners with four equivalent FeS4 trigonal pyramids, an edgeedge with one FeS4 trigonal pyramid, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.41–2.55 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with two equivalent FeS4 trigonal pyramids, corners with six equivalent LiS4 trigonal pyramids, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.30–2.33 Å. In the second Fe2+ site, Fe2+ is bonded to four equivalent S2- atoms to form distorted FeS4 trigonal pyramids that share corners with four equivalent FeS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS4 trigonal pyramids, and edges with two equivalent FeS4 trigonal pyramids. There are two shorter (2.38 Å) and two longer (2.42 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three Fe2+ atoms to form distorted SLi3Fe3 octahedra that share corners with five equivalent SLi3Fe3 octahedra, corners with six equivalent SLiFe3 tetrahedra, edges with two equivalent SLi3Fe3 octahedra, and a faceface with one SLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 42–80°. In the second S2- site, S2- is bonded to one Li1+ and three equivalent Fe2+ atoms to form distorted SLiFe3 tetrahedra that share corners with six equivalent SLi3Fe3 octahedra, corners with four equivalent SLiFe3 tetrahedra, and an edgeedge with one SLiFe3 tetrahedra. The corner-sharing octahedra tilt angles range from 60–74°.
DOI: 10.17188/1290272
title: Materials Data on Sm3TaO7 by Materials Project

description: Sm3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent SmO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sm–O bond distances ranging from 2.28–2.72 Å. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.72 Å) Sm–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent SmO7 pentagonal bipyramids, and edges with four equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There is two shorter (1.98 Å) and four longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sm3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1290273
title: Materials Data on CaPbI4 by Materials Project

description: CaPbI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ca–I bond distances ranging from 3.07–3.28 Å. Pb2+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Pb–I bond distances ranging from 3.03–3.20 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to one Ca2+ and one Pb2+ atom. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Pb2+ atom.
DOI: 10.17188/1290274
title: Materials Data on Li3(CrS2)4 by Materials Project

description: Li3(CrS2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.49 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.49 Å. There are three inequivalent Cr+3.25+ sites. In the first Cr+3.25+ site, Cr+3.25+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Cr–S bond lengths. In the second Cr+3.25+ site, Cr+3.25+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.50 Å. In the third Cr+3.25+ site, Cr+3.25+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.50 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Cr+3.25+ atoms. In the second S2- site, S2- is bonded to two equivalent Li1+ and three Cr+3.25+ atoms to form distorted SLi2Cr3 square pyramids that share corners with two equivalent SLi2Cr3 square pyramids, corners with five SLiCr3 trigonal pyramids, edges with two equivalent SLi2Cr3 square pyramids, and edges with two equivalent SLiCr3 trigonal pyramids. In the third S2- site, S2- is bonded to one Li1+ and three Cr+3.25+ atoms to form distorted SLiCr3 trigonal pyramids that share corners with five SLi2Cr3 square pyramids, corners with four SLiCr3 trigonal pyramids, and edges with two SLi2Cr3 square pyramids. In the fourth S2- site, S2- is bonded to two Li1+ and three Cr+3.25+ atoms to form distorted SLi2Cr3 square pyramids that share corners with two SLi2Cr3 square pyramids, corners with five SLiCr3 trigonal pyramids, edges with two SLi2Cr3 square pyramids, and edges with two SLiCr3 trigonal pyramids. In the fifth S2- site, S2- is bonded to one Li1+ and three Cr+3.25+ atoms to form distorted SLiCr3 trigonal pyramids that share corners with five SLi2Cr3 square pyramids, corners with four equivalent SLiCr3 trigonal pyramids, and edges with two equivalent SLi2Cr3 square pyramids. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.25+ atoms.
DOI: 10.17188/1290275
title: Materials Data on Tm2TiO5 by Materials Project

description: Tm2TiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.15–2.49 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (1.97 Å) and two longer (2.08 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tm3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OTm2Ti2 trigonal pyramids.
DOI: 10.17188/1290276
title: Materials Data on Ca4I6O by Materials Project

description: Ca4OI6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Ca–O bond length is 2.31 Å. There are a spread of Ca–I bond distances ranging from 3.17–3.51 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Ca–O bond length is 2.25 Å. There are three shorter (3.32 Å) and three longer (3.53 Å) Ca–I bond lengths. O2- is bonded in a tetrahedral geometry to four Ca2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ca2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.
DOI: 10.17188/1290277
title: Materials Data on Ba2Sc2O5 by Materials Project

description: Ba2Sc2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.22 Å. Sc3+ is bonded to five O2- atoms to form corner-sharing ScO5 trigonal bipyramids. There are a spread of Sc–O bond distances ranging from 1.97–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sc3+ atoms to form distorted edge-sharing OBa4Sc2 octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms.
DOI: 10.17188/1290278
title: Materials Data on BaSr2I6 by Materials Project

description: BaSr2I6 is Molybdenite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with four equivalent SrI6 pentagonal pyramids and edges with four equivalent SrI6 pentagonal pyramids. There are a spread of Ba–I bond distances ranging from 3.41–3.49 Å. Sr2+ is bonded to six I1- atoms to form distorted SrI6 pentagonal pyramids that share corners with two equivalent BaI6 octahedra, corners with two equivalent SrI6 pentagonal pyramids, edges with two equivalent BaI6 octahedra, and edges with two equivalent SrI6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–76°. There are a spread of Sr–I bond distances ranging from 3.32–3.39 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Sr2+ atoms.
DOI: 10.17188/1290279
title: Materials Data on NaLiO by Materials Project

description: NaLiO crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form a mixture of distorted corner and edge-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.81 Å. O2- is bonded to four equivalent Na1+ and two equivalent Li1+ atoms to form a mixture of distorted corner and edge-sharing ONa4Li2 octahedra. The corner-sharing octahedra tilt angles range from 8–27°.
DOI: 10.17188/1290280
title: Materials Data on Sr3La4O9 by Materials Project

description: La4Sr3O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.51 Å) and three longer (2.83 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.49 Å) and three longer (2.86 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.44 Å) and three longer (3.06 Å) Sr–O bond lengths. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form corner-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are three shorter (2.37 Å) and three longer (2.51 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.60 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded to six O2- atoms to form corner-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are three shorter (2.40 Å) and three longer (2.42 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.31 Å) and three longer (2.81 Å) La–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing OSr3La2 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three La3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sr2+ and three La3+ atoms.
DOI: 10.17188/1290281
title: Materials Data on Na2CuO2 by Materials Project

description: Na2CuO2 is Ilmenite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. All Na–O bond lengths are 2.33 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. O2- is bonded to four equivalent Na1+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing ONa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–28°.
DOI: 10.17188/1290282
title: Materials Data on CaPbI4 by Materials Project

description: CaPbI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with three equivalent PbI6 octahedra, an edgeedge with one CaI6 octahedra, and edges with three equivalent PbI6 octahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are a spread of Ca–I bond distances ranging from 3.06–3.26 Å. Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share corners with two equivalent PbI6 octahedra, corners with three equivalent CaI6 octahedra, an edgeedge with one PbI6 octahedra, and edges with three equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 11–59°. There are a spread of Pb–I bond distances ranging from 3.08–3.64 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to one Ca2+ and one Pb2+ atom.
DOI: 10.17188/1290283
title: Materials Data on SrCaI4 by Materials Project

description: SrCaI4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four equivalent SrI6 octahedra, corners with six equivalent CaI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Sr–I bond distances ranging from 3.30–3.36 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with six equivalent SrI6 octahedra, an edgeedge with one SrI6 octahedra, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ca–I bond distances ranging from 3.14–3.16 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom.
DOI: 10.17188/1290284
title: Materials Data on Eu3ReO8 by Materials Project

description: Eu3ReO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.30–2.58 Å. In the second Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.44–2.78 Å. In the third Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.30–2.53 Å. Re7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.82–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Eu3+ and one Re7+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Eu3+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Eu3+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Eu3+ and one Re7+ atom. In the fifth O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of distorted edge and corner-sharing OEu4 tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Eu3+ and one Re7+ atom.
DOI: 10.17188/1290285
title: Materials Data on Hf3N4 by Materials Project

description: Hf3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent N3- atoms to form HfN6 octahedra that share corners with six equivalent HfN4 tetrahedra and edges with six equivalent HfN6 octahedra. All Hf–N bond lengths are 2.20 Å. In the second Hf4+ site, Hf4+ is bonded to four equivalent N3- atoms to form corner-sharing HfN4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Hf–N bond lengths are 2.09 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms.