cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1197647
title: Materials Data on CeBPt3 by Materials Project

description: CePt3B is (Cubic) Perovskite structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ce3+ is bonded in a 12-coordinate geometry to twelve Pt2- atoms. There are a spread of Ce–Pt bond distances ranging from 2.91–3.43 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a distorted bent 120 degrees geometry to four equivalent Ce3+ and two equivalent B3+ atoms. Both Pt–B bond lengths are 2.24 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and one B3+ atom. The Pt–B bond length is 2.13 Å. B3+ is bonded in a 5-coordinate geometry to five Pt2- atoms.
DOI: 10.17188/1197648
title: Materials Data on Re6P13 by Materials Project

description: Re6P13 is Hausmannite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Re+3.83+ sites. In the first Re+3.83+ site, Re+3.83+ is bonded to six P+1.77- atoms to form ReP6 octahedra that share corners with seven ReP6 octahedra, corners with five PRe2P2 tetrahedra, and edges with three ReP6 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Re–P bond distances ranging from 2.35–2.54 Å. In the second Re+3.83+ site, Re+3.83+ is bonded to six P+1.77- atoms to form distorted ReP6 octahedra that share corners with seven ReP6 octahedra, corners with six PRe2P2 tetrahedra, a cornercorner with one PRe3P trigonal pyramid, and edges with two equivalent ReP6 octahedra. The corner-sharing octahedra tilt angles range from 34–63°. There are a spread of Re–P bond distances ranging from 2.29–2.72 Å. There are five inequivalent P+1.77- sites. In the first P+1.77- site, P+1.77- is bonded to three equivalent Re+3.83+ and one P+1.77- atom to form PRe3P trigonal pyramids that share corners with three equivalent ReP6 octahedra and corners with twelve PRe2P2 tetrahedra. The corner-sharing octahedral tilt angles are 80°. The P–P bond length is 2.20 Å. In the second P+1.77- site, P+1.77- is bonded to two Re+3.83+ and two equivalent P+1.77- atoms to form distorted PRe2P2 tetrahedra that share corners with four ReP6 octahedra, corners with seven PRe2P2 tetrahedra, and a cornercorner with one PRe3P trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–67°. Both P–P bond lengths are 2.16 Å. In the third P+1.77- site, P+1.77- is bonded in a 4-coordinate geometry to four Re+3.83+ atoms. In the fourth P+1.77- site, P+1.77- is bonded to three Re+3.83+ and one P+1.77- atom to form distorted PRe3P tetrahedra that share corners with two ReP6 octahedra, corners with nine PRe2P2 tetrahedra, and corners with two equivalent PRe3P trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–82°. The P–P bond length is 2.27 Å. In the fifth P+1.77- site, P+1.77- is bonded to two Re+3.83+ and two P+1.77- atoms to form distorted PRe2P2 tetrahedra that share corners with five ReP6 octahedra, corners with six PRe2P2 tetrahedra, and a cornercorner with one PRe3P trigonal pyramid. The corner-sharing octahedra tilt angles range from 63–74°. The P–P bond length is 2.30 Å.
DOI: 10.17188/1197649
title: Materials Data on Ce(SiPt)2 by Materials Project

description: CePt2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. There are four shorter (3.26 Å) and four longer (3.28 Å) Ce–Pt bond lengths. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 4-coordinate geometry to four equivalent Ce4+ and four equivalent Si atoms. All Pt–Si bond lengths are 2.50 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to four equivalent Ce4+ and five Si atoms. There are one shorter (2.42 Å) and four longer (2.44 Å) Pt–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Pt2- atoms to form a mixture of edge and corner-sharing SiPt4 tetrahedra. In the second Si site, Si is bonded in a 5-coordinate geometry to five Pt2- atoms.
DOI: 10.17188/1197650
title: Materials Data on LuSiIr by Materials Project

description: LuIrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Si atoms. There are a spread of Lu–Ir bond distances ranging from 2.98–3.20 Å. There are a spread of Lu–Si bond distances ranging from 2.89–2.96 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.48–2.55 Å. Si is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Ir atoms.
DOI: 10.17188/1197651
title: Materials Data on Ba2NaOsO6 by Materials Project

description: Ba2NaOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.29 Å. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent NaO6 octahedra, and faces with four equivalent OsO6 octahedra. All Ba–O bond lengths are 2.98 Å. Os7+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent NaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.91 Å. O2- is bonded in a distorted linear geometry to one Na1+, four equivalent Ba2+, and one Os7+ atom.
DOI: 10.17188/1197652
title: Materials Data on Ta4FeP by Materials Project

description: Ta4FeP is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Ta is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent P atoms. Both Ta–Fe bond lengths are 2.57 Å. Both Ta–P bond lengths are 2.66 Å. Fe is bonded in a 10-coordinate geometry to eight equivalent Ta and two equivalent Fe atoms. Both Fe–Fe bond lengths are 2.55 Å. P is bonded in a 10-coordinate geometry to eight equivalent Ta and two equivalent P atoms. Both P–P bond lengths are 2.55 Å.
DOI: 10.17188/1197653
title: Materials Data on Li2PrSb2 by Materials Project

description: Li2PrSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Sb+2.50- atoms. There are one shorter (2.56 Å) and four longer (2.68 Å) Li–Sb bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing LiSb4 tetrahedra. All Li–Sb bond lengths are 2.83 Å. Pr3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.46 Å) and four longer (3.53 Å) Pr–Sb bond lengths. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 1-coordinate geometry to five Li1+ and four equivalent Pr3+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded to four equivalent Li1+ and four equivalent Pr3+ atoms to form a mixture of distorted edge and face-sharing SbLi4Pr4 tetrahedra.
DOI: 10.17188/1197654
title: Materials Data on Zr3P by Materials Project

description: Zr3P crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted see-saw-like geometry to four equivalent P atoms. There are a spread of Zr–P bond distances ranging from 2.76–2.82 Å. In the second Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent P atoms. There are a spread of Zr–P bond distances ranging from 2.69–2.88 Å. In the third Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. There are one shorter (2.73 Å) and one longer (2.78 Å) Zr–P bond lengths. P is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1197655
title: Materials Data on InCu(PSe3)2 by Materials Project

description: CuInP2Se6 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two CuInP2Se6 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded to six equivalent Se2- atoms to form CuSe6 octahedra that share edges with three equivalent InSe6 octahedra. All Cu–Se bond lengths are 2.69 Å. In1+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share edges with three equivalent CuSe6 octahedra. All In–Se bond lengths are 2.82 Å. P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.22 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In1+, and one P5+ atom.
DOI: 10.17188/1197656
title: Materials Data on Si3N4 by Materials Project

description: Si3N4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.76 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.75 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms.
DOI: 10.17188/1198295
title: Materials Data on Li2PbO3 by Materials Project

description: Li2PbO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c 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 two equivalent PbO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent PbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Li–O bond distances ranging from 2.22–2.27 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent PbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Li–O bond distances ranging from 2.17–2.33 Å. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent PbO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Pb–O bond distances ranging from 2.18–2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Pb4+ atoms to form a mixture of edge and corner-sharing OLi4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Pb4+ atoms to form a mixture of edge and corner-sharing OLi4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1198296
title: Materials Data on MoPRu by Materials Project

description: MoRuP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo is bonded in a 3-coordinate geometry to six equivalent Ru and five equivalent P atoms. There are a spread of Mo–Ru bond distances ranging from 2.86–2.89 Å. There are a spread of Mo–P bond distances ranging from 2.43–2.79 Å. Ru is bonded in a 12-coordinate geometry to six equivalent Mo, two equivalent Ru, and four equivalent P atoms. Both Ru–Ru bond lengths are 2.76 Å. There are a spread of Ru–P bond distances ranging from 2.30–2.42 Å. P is bonded in a 9-coordinate geometry to five equivalent Mo and four equivalent Ru atoms.
DOI: 10.17188/1198298
title: Materials Data on YbGePt by Materials Project

description: YbPtGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to six equivalent Pt and six equivalent Ge atoms. There are a spread of Yb–Pt bond distances ranging from 2.99–3.29 Å. There are a spread of Yb–Ge bond distances ranging from 3.06–3.22 Å. Pt is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.73 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Pt atoms.
DOI: 10.17188/1198300
title: Materials Data on K3Na(SO4)2 by Materials Project

description: K3Na(SO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.11 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent NaO6 octahedra. There are six shorter (2.95 Å) and six longer (3.34 Å) K–O bond lengths. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Na–O bond lengths are 2.41 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four K1+ and one S6+ atom.
DOI: 10.17188/1198301
title: Materials Data on LiIn by Materials Project

description: LiIn is Zintl Phase structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of two LiIn frameworks. Li is bonded to four equivalent In atoms to form distorted corner-sharing LiIn4 tetrahedra. All Li–In bond lengths are 2.99 Å. In is bonded to four equivalent Li atoms to form distorted corner-sharing InLi4 tetrahedra.
DOI: 10.17188/1198303
title: Materials Data on Fe3Sn by Materials Project

description: Fe3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded to eight equivalent Fe and four equivalent Sn atoms to form FeFe8Sn4 cuboctahedra that share corners with twelve equivalent FeFe8Sn4 cuboctahedra, edges with eight equivalent SnFe12 cuboctahedra, edges with sixteen equivalent FeFe8Sn4 cuboctahedra, faces with four equivalent SnFe12 cuboctahedra, and faces with fourteen equivalent FeFe8Sn4 cuboctahedra. All Fe–Fe bond lengths are 2.70 Å. All Fe–Sn bond lengths are 2.70 Å. Sn is bonded to twelve equivalent Fe atoms to form SnFe12 cuboctahedra that share corners with twelve equivalent SnFe12 cuboctahedra, edges with twenty-four equivalent FeFe8Sn4 cuboctahedra, faces with six equivalent SnFe12 cuboctahedra, and faces with twelve equivalent FeFe8Sn4 cuboctahedra.
DOI: 10.17188/1198305
title: Materials Data on TiInNi2 by Materials Project

description: TiNi2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.65 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent In atoms. All Ni–In bond lengths are 2.65 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1198306
title: Materials Data on NaO3 by Materials Project

description: NaO3 is Baddeleyite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.71 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Na and one O atom to form a mixture of distorted edge and corner-sharing ONa3O tetrahedra. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a trigonal planar geometry to one Na and two equivalent O atoms.
DOI: 10.17188/1198308
title: Materials Data on Mn2CoSn by Materials Project

description: Mn2CoSn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn and four equivalent Sn atoms to form distorted edge-sharing MnMn4Sn4 tetrahedra. All Mn–Mn bond lengths are 2.66 Å. All Mn–Sn bond lengths are 2.66 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent Mn, four equivalent Co, and six equivalent Sn atoms. All Mn–Co bond lengths are 2.66 Å. All Mn–Sn bond lengths are 3.07 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sn atoms. All Co–Sn bond lengths are 2.66 Å. Sn is bonded in a distorted body-centered cubic geometry to ten Mn and four equivalent Co atoms.
DOI: 10.17188/1198316
title: Materials Data on SrIn4 by Materials Project

description: SrIn4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to sixteen In atoms. There are eight shorter (3.78 Å) and eight longer (3.96 Å) Sr–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Sr and four equivalent In atoms to form a mixture of distorted edge, face, and corner-sharing InSr4In4 cuboctahedra. All In–In bond lengths are 2.99 Å. In the second In site, In is bonded in a 9-coordinate geometry to four equivalent Sr and five In atoms. The In–In bond length is 2.82 Å.
DOI: 10.17188/1198329
title: Materials Data on Sn(PbO2)2 by Materials Project

description: Pb2SnO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.86 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.84 Å. Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are two shorter (2.08 Å) and four longer (2.14 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Pb2+ and one Sn4+ atom.
DOI: 10.17188/1198337
title: Materials Data on Tb2Fe3Si5 by Materials Project

description: Tb2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Tb–Si bond distances ranging from 2.77–3.05 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing FeSi6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Si bond distances ranging from 2.35–2.42 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.33 Å) and two longer (2.60 Å) Fe–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to three equivalent Tb3+, four Fe2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.48 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Tb3+, three Fe2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.75 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Fe2+ atoms.
DOI: 10.17188/1198351
title: Materials Data on InNi3 by Materials Project

description: Ni3In is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent In atoms to form distorted NiIn4Ni8 cuboctahedra that share corners with four equivalent InNi12 cuboctahedra, corners with fourteen NiIn4Ni8 cuboctahedra, edges with six equivalent InNi12 cuboctahedra, edges with twelve equivalent NiIn4Ni8 cuboctahedra, faces with four equivalent InNi12 cuboctahedra, and faces with sixteen NiIn4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.84 Å. There are two shorter (2.67 Å) and two longer (2.68 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded to eight Ni and four equivalent In atoms to form distorted NiIn4Ni8 cuboctahedra that share corners with four equivalent InNi12 cuboctahedra, corners with fourteen NiIn4Ni8 cuboctahedra, edges with six equivalent InNi12 cuboctahedra, edges with twelve NiIn4Ni8 cuboctahedra, faces with four equivalent InNi12 cuboctahedra, and faces with sixteen NiIn4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.84 Å. There are two shorter (2.67 Å) and two longer (2.68 Å) Ni–In bond lengths. In is bonded to twelve Ni atoms to form InNi12 cuboctahedra that share corners with six equivalent InNi12 cuboctahedra, corners with twelve NiIn4Ni8 cuboctahedra, edges with eighteen NiIn4Ni8 cuboctahedra, faces with eight equivalent InNi12 cuboctahedra, and faces with twelve NiIn4Ni8 cuboctahedra.
DOI: 10.17188/1198361
title: Materials Data on AgN3 by Materials Project

description: AgN3 crystallizes in the orthorhombic Ibam space group. The structure is two-dimensional and consists of two AgN3 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded in a distorted square co-planar geometry to four equivalent N+0.33- atoms. All Ag–N bond lengths are 2.40 Å. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms.