cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207296
title: Materials Data on FeCuPt2 by Materials Project

description: FePt2Cu crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe3+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Fe–Pt bond lengths are 2.67 Å. Pt2- is bonded to four equivalent Fe3+ and four equivalent Cu1+ atoms to form a mixture of distorted corner, edge, and face-sharing PtFe4Cu4 cuboctahedra. All Pt–Cu bond lengths are 2.67 Å. Cu1+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1207298
title: Materials Data on TaBi3O7 by Materials Project

description: Bi3TaO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.96–2.51 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.24–2.41 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.69 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.49 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ta5+ and one Bi3+ atom. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with ten OBi4 tetrahedra and edges with three equivalent OTaBi3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded to one Ta5+ and three equivalent Bi3+ atoms to form distorted OTaBi3 tetrahedra that share corners with nine OTaBi3 tetrahedra and edges with three equivalent OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1207299
title: Materials Data on Bi2O3 by Materials Project

description: Bi2O3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.58 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra.
DOI: 10.17188/1207300
title: Materials Data on Cs2Mn3Se4 by Materials Project

description: Cs2Mn3Se4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.75–3.96 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing MnSe4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.61 Å) Mn–Se bond lengths. In the second Mn2+ site, Mn2+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing MnSe4 tetrahedra. All Mn–Se bond lengths are 2.58 Å. Se2- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and three Mn2+ atoms.
DOI: 10.17188/1207301
title: Materials Data on Ce2SmS4 by Materials Project

description: SmCe2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sm2+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with eight equivalent CeS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, and faces with eight equivalent CeS8 hexagonal bipyramids. There are four shorter (2.86 Å) and four longer (3.02 Å) Sm–S bond lengths. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with four equivalent SmS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, faces with four equivalent SmS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.87–3.04 Å. S2- is bonded to two equivalent Sm2+ and four equivalent Ce3+ atoms to form a mixture of distorted face, edge, and corner-sharing SCe4Sm2 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.
DOI: 10.17188/1207302
title: Materials Data on Ho2Co12P7 by Materials Project

description: Ho2Co12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six equivalent P3- atoms to form distorted HoP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with nine CoP4 tetrahedra, edges with three equivalent CoP5 trigonal bipyramids, and faces with two equivalent HoP6 pentagonal pyramids. All Ho–P bond lengths are 2.82 Å. In the second Ho3+ site, Ho3+ is bonded to six equivalent P3- atoms to form distorted HoP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with twelve CoP4 tetrahedra, and faces with two equivalent HoP6 pentagonal pyramids. All Ho–P bond lengths are 2.85 Å. There are four inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four HoP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, an edgeedge with one HoP6 pentagonal pyramid, edges with three CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.13–2.27 Å. In the second Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent HoP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, edges with three HoP6 pentagonal pyramids, edges with four CoP4 tetrahedra, and an edgeedge with one CoP5 trigonal bipyramid. There are a spread of Co–P bond distances ranging from 2.24–2.31 Å. In the third Co+1.25+ site, Co+1.25+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with four HoP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, an edgeedge with one HoP6 pentagonal pyramid, edges with seven CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.23–2.56 Å. In the fourth Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent HoP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with three HoP6 pentagonal pyramids, edges with three CoP4 tetrahedra, and edges with two equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.24–2.29 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to nine Co+1.25+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Co+1.25+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Co+1.25+ atoms.
DOI: 10.17188/1207303
title: Materials Data on CaGe2O5 by Materials Project

description: CaGe2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.53 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–56°. There is two shorter (1.77 Å) and two longer (1.78 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.85 Å) and four longer (1.97 Å) Ge–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Ge4+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ge2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1207304
title: Materials Data on Pr2SmS4 by Materials Project

description: SmPr2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sm2+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with eight equivalent PrS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, and faces with eight equivalent PrS8 hexagonal bipyramids. There are four shorter (2.87 Å) and four longer (3.05 Å) Sm–S bond lengths. Pr3+ is bonded to eight equivalent S2- atoms to form distorted PrS8 hexagonal bipyramids that share corners with four equivalent SmS8 hexagonal bipyramids, corners with four equivalent PrS8 hexagonal bipyramids, edges with four equivalent PrS8 hexagonal bipyramids, faces with four equivalent SmS8 hexagonal bipyramids, and faces with four equivalent PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.89–3.07 Å. S2- is bonded to two equivalent Sm2+ and four equivalent Pr3+ atoms to form a mixture of distorted edge, corner, and face-sharing SPr4Sm2 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.
DOI: 10.17188/1207305
title: Materials Data on Tl(FeTe)3 by Materials Project

description: TlFe3Te3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to six Fe and four Te atoms. There are two shorter (2.50 Å) and four longer (2.58 Å) Fe–Fe bond lengths. There are a spread of Fe–Te bond distances ranging from 2.66–2.68 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to six Fe and four Te atoms. There are one shorter (2.50 Å) and two longer (2.58 Å) Fe–Fe bond lengths. There are a spread of Fe–Te bond distances ranging from 2.66–2.68 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to six Fe and four Te atoms. There are a spread of Fe–Te bond distances ranging from 2.66–2.68 Å. Tl is bonded in a distorted trigonal planar geometry to nine Te atoms. There are a spread of Tl–Te bond distances ranging from 3.46–3.61 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to four Fe and three equivalent Tl atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to four Fe and three equivalent Tl atoms. In the third Te site, Te is bonded in a 7-coordinate geometry to four Fe and three equivalent Tl atoms.
DOI: 10.17188/1207306
title: Materials Data on Tb(CoGe)2 by Materials Project

description: TbCo2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eight equivalent Co and eight equivalent Ge atoms. All Tb–Co bond lengths are 3.22 Å. All Tb–Ge bond lengths are 3.09 Å. Co is bonded to four equivalent Tb and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing CoTb4Ge4 tetrahedra. All Co–Ge bond lengths are 2.34 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.60 Å.
DOI: 10.17188/1207307
title: Materials Data on Sr(AlTe2)2 by Materials Project

description: Sr(AlTe2)2 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. All Sr–Te bond lengths are 3.55 Å. Al3+ is bonded to four equivalent Te2- atoms to form edge-sharing AlTe4 tetrahedra. All Al–Te bond lengths are 2.65 Å. Te2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1207308
title: Materials Data on La3Tl by Materials Project

description: La3Tl is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to eight equivalent La and four equivalent Tl atoms to form distorted LaLa8Tl4 cuboctahedra that share corners with twelve equivalent LaLa8Tl4 cuboctahedra, edges with eight equivalent TlLa12 cuboctahedra, edges with sixteen equivalent LaLa8Tl4 cuboctahedra, faces with four equivalent TlLa12 cuboctahedra, and faces with fourteen equivalent LaLa8Tl4 cuboctahedra. All La–La bond lengths are 3.59 Å. All La–Tl bond lengths are 3.59 Å. Tl is bonded to twelve equivalent La atoms to form TlLa12 cuboctahedra that share corners with twelve equivalent TlLa12 cuboctahedra, edges with twenty-four equivalent LaLa8Tl4 cuboctahedra, faces with six equivalent TlLa12 cuboctahedra, and faces with twelve equivalent LaLa8Tl4 cuboctahedra.
DOI: 10.17188/1207309
title: Materials Data on HoBRh3 by Materials Project

description: HoRh3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Rh atoms to form HoRh12 cuboctahedra that share corners with twelve equivalent HoRh12 cuboctahedra, faces with six equivalent HoRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All Ho–Rh bond lengths are 2.97 Å. Rh is bonded to four equivalent Ho and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing RhHo4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.10 Å. B is bonded to six equivalent Rh atoms to form BRh6 octahedra that share corners with six equivalent BRh6 octahedra and faces with eight equivalent HoRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1207310
title: Materials Data on Sr(NdS2)2 by Materials Project

description: SrNd2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent S2- atoms to form distorted SrS8 hexagonal bipyramids that share corners with eight equivalent NdS8 hexagonal bipyramids, edges with four equivalent SrS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (2.97 Å) and four longer (3.15 Å) Sr–S bond lengths. Nd3+ is bonded to eight equivalent S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with four equivalent SrS8 hexagonal bipyramids, corners with four equivalent NdS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, faces with four equivalent SrS8 hexagonal bipyramids, and faces with four equivalent NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.87–3.11 Å. S2- is bonded to two equivalent Sr2+ and four equivalent Nd3+ atoms to form a mixture of distorted edge, corner, and face-sharing SSr2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.
DOI: 10.17188/1207311
title: Materials Data on CoGeTe by Materials Project

description: CoGeTe crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co is bonded to three equivalent Ge and three equivalent Te atoms to form a mixture of distorted edge and corner-sharing CoGe3Te3 octahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are two shorter (2.37 Å) and one longer (2.38 Å) Co–Ge bond lengths. There are a spread of Co–Te bond distances ranging from 2.58–2.61 Å. Ge is bonded in a 4-coordinate geometry to three equivalent Co and one Te atom. The Ge–Te bond length is 2.79 Å. Te is bonded in a 4-coordinate geometry to three equivalent Co and one Ge atom.
DOI: 10.17188/1207312
title: Materials Data on AgAsF6 by Materials Project

description: AgAsF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.45 Å. As5+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent AgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All As–F bond lengths are 1.78 Å. F1- is bonded in a distorted linear geometry to one Ag1+ and one As5+ atom.
DOI: 10.17188/1207313
title: Materials Data on TbNiSb by Materials Project

description: TbNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sb atoms. All Tb–Ni bond lengths are 2.76 Å. All Tb–Sb bond lengths are 3.19 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.76 Å. Sb is bonded in a distorted q6 geometry to six equivalent Tb and four equivalent Ni atoms.
DOI: 10.17188/1207318
title: Materials Data on Ag2HgI4 by Materials Project

description: Ag2HgI4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three AgHgI3 sheets oriented in the (0, 0, 1) direction and three AgI sheets oriented in the (0, 0, 1) direction. In each AgHgI3 sheet, Ag1+ is bonded to four I1- atoms to form AgI4 tetrahedra that share corners with three equivalent HgI4 tetrahedra and corners with six equivalent AgI4 tetrahedra. There are three shorter (2.80 Å) and one longer (3.10 Å) Ag–I bond lengths. Hg2+ is bonded to four I1- atoms to form HgI4 tetrahedra that share corners with three equivalent AgI4 tetrahedra and corners with six equivalent HgI4 tetrahedra. There are one shorter (2.65 Å) and three longer (3.08 Å) Hg–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Ag1+ atoms. In the second I1- site, I1- is bonded to one Ag1+ and three equivalent Hg2+ atoms to form corner-sharing IAgHg3 tetrahedra. In the third I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom. In each AgI sheet, Ag1+ is bonded in a trigonal planar geometry to three equivalent I1- atoms. All Ag–I bond lengths are 2.75 Å. I1- is bonded in a trigonal planar geometry to three equivalent Ag1+ atoms.
DOI: 10.17188/1207319
title: Materials Data on U12Rh4Se31 by Materials Project

description: U12Rh4Se31 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U+4.17+ sites. In the first U+4.17+ site, U+4.17+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.85–3.00 Å. In the second U+4.17+ site, U+4.17+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.87–2.94 Å. Rh3+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with two equivalent SeSe12 cuboctahedra. There are four shorter (2.51 Å) and two longer (2.56 Å) Rh–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three U+4.17+ and one Rh3+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+4.17+ and one Se2- atom. The Se–Se bond length is 3.60 Å. In the third Se2- site, Se2- is bonded in a distorted square co-planar geometry to four equivalent U+4.17+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three U+4.17+, one Rh3+, and one Se2- atom. The Se–Se bond length is 3.52 Å. In the fifth Se2- site, Se2- is bonded to twelve Se2- atoms to form SeSe12 cuboctahedra that share corners with eight equivalent RhSe6 octahedra. The corner-sharing octahedral tilt angles are 26°.
DOI: 10.17188/1207320
title: Materials Data on LuBRh3 by Materials Project

description: LuRh3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Rh atoms to form LuRh12 cuboctahedra that share corners with twelve equivalent LuRh12 cuboctahedra, faces with six equivalent LuRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All Lu–Rh bond lengths are 2.95 Å. Rh is bonded to four equivalent Lu and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhLu4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.09 Å. B is bonded to six equivalent Rh atoms to form BRh6 octahedra that share corners with six equivalent BRh6 octahedra and faces with eight equivalent LuRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1207321
title: Materials Data on Ta2CN by Materials Project

description: Ta2CN is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.16 Å) and two longer (2.23 Å) Ta–C bond lengths. There are two shorter (2.23 Å) and one longer (2.33 Å) Ta–N bond lengths. In the second Ta+3.50+ site, Ta+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.16 Å) and two longer (2.23 Å) Ta–C bond lengths. There are two shorter (2.23 Å) and one longer (2.33 Å) Ta–N bond lengths. In the third Ta+3.50+ site, Ta+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.16 Å) and two longer (2.23 Å) Ta–C bond lengths. There are two shorter (2.23 Å) and one longer (2.33 Å) Ta–N bond lengths. C4- is bonded to six Ta+3.50+ atoms to form CTa6 octahedra that share corners with two equivalent NTa6 octahedra, corners with four equivalent CTa6 octahedra, edges with four equivalent CTa6 octahedra, and edges with eight equivalent NTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. N3- is bonded to six Ta+3.50+ atoms to form NTa6 octahedra that share corners with two equivalent CTa6 octahedra, corners with four equivalent NTa6 octahedra, edges with four equivalent NTa6 octahedra, and edges with eight equivalent CTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.