cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1330433
title: Materials Data on TiSCl by Materials Project

description: TiSCl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TiSCl sheet oriented in the (0, 0, 1) direction. Ti3+ is bonded to four equivalent S2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing TiS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.42 Å) and two longer (2.44 Å) Ti–S bond lengths. Both Ti–Cl bond lengths are 2.46 Å. S2- is bonded in a rectangular see-saw-like geometry to four equivalent Ti3+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms.
DOI: 10.17188/1330434
title: Materials Data on LiFe2P2O9 by Materials Project

description: LiFe2P2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.37 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 three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.89–2.12 Å. In the second 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 edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 2.02–2.06 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 five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–53°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fourth O site, O is bonded in a linear geometry to one Fe and one P atom. In the fifth O site, O is bonded in an L-shaped geometry to one Fe and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one P atom.
DOI: 10.17188/1330435
title: Materials Data on Na2CoP2O7 by Materials Project

description: Na2CoP2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.79 Å. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All Co–O bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Co2+, and one P5+ atom.
DOI: 10.17188/1330437
title: Materials Data on Li3V2(GeO4)3 by Materials Project

description: Li3V2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.50 Å) Li–O bond lengths. V+4.50+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All V–O bond lengths are 1.92 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ge–O bond lengths are 1.77 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V+4.50+, and one Ge4+ atom.
DOI: 10.17188/1330439
title: Materials Data on LiCr2P2O9 by Materials Project

description: LiCr2P2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.36 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.85–2.03 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Cr+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Cr+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr+3.50+ and one P5+ atom.
DOI: 10.17188/1330440
title: Materials Data on TiSF by Materials Project

description: TiSF crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent TiS2F6 hexagonal bipyramids and edges with four equivalent TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.47–2.51 Å. In the second Ti3+ site, Ti3+ is bonded to two S2- and six F1- atoms to form distorted TiS2F6 hexagonal bipyramids that share corners with four equivalent TiS6 octahedra and edges with four equivalent TiS2F6 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–57°. There are one shorter (2.55 Å) and one longer (2.59 Å) Ti–S bond lengths. There are a spread of Ti–F bond distances ranging from 2.11–2.29 Å. In the third Ti3+ site, Ti3+ is bonded in a 7-coordinate geometry to four S2- and three F1- atoms. There are a spread of Ti–S bond distances ranging from 2.39–2.79 Å. There are two shorter (2.08 Å) and one longer (2.14 Å) Ti–F bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ti3+ and four F1- atoms. There are a spread of S–F bond distances ranging from 2.71–3.02 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Ti3+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to four Ti3+ and three F1- atoms. There are one shorter (3.02 Å) and two longer (3.04 Å) S–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Ti3+ and three S2- atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Ti3+ and one S2- atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ti3+ and three S2- atoms.
DOI: 10.17188/1330441
title: Materials Data on LiCo2P2O9 by Materials Project

description: LiCo2P2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.32 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is four shorter (1.92 Å) and two longer (1.95 Å) Co–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 17–55°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Co+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Co+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Co+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+3.50+ and one P5+ atom.
DOI: 10.17188/1330505
title: Materials Data on LiNi2P2O9 by Materials Project

description: LiNi2P2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.34 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 1.90–1.98 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 1.96–2.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–54°. There is one shorter (1.52 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ni+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ni+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Ni+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni+3.50+ and one P5+ atom.
DOI: 10.17188/1330506
title: Materials Data on Mn2SiRh by Materials Project

description: Mn2RhSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Si atoms. All Mn–Rh bond lengths are 2.60 Å. All Mn–Si bond lengths are 2.60 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. Si is bonded in a distorted body-centered cubic geometry to eight equivalent Mn atoms.
DOI: 10.17188/1330621
title: Materials Data on P by Materials Project

description: P crystallizes in the orthorhombic Pmna space group. The structure is zero-dimensional and consists of two diphosphine molecules. P is bonded in a single-bond geometry to one P atom. The P–P bond length is 2.26 Å.
DOI: 10.17188/1330756
title: Materials Data on Ni by Materials Project

description: Ni crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ni sheet oriented in the (0, 0, 1) direction. Ni is bonded in a 9-coordinate geometry to nine equivalent Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.46 Å.
DOI: 10.17188/1330930
title: Materials Data on ZrB by Materials Project

description: ZrB is Caswellsilverite-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Zr–B bond lengths are 2.42 Å. In the second Zr3+ site, Zr3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Zr–B bond lengths are 2.51 Å. B3- is bonded to six Zr3+ atoms to form a mixture of corner, edge, and face-sharing BZr6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°.
DOI: 10.17188/1330931
title: Materials Data on ZrN by Materials Project

description: ZrN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zr3+ is bonded to six N3- atoms to form a mixture of distorted corner and edge-sharing ZrN6 pentagonal pyramids. There are a spread of Zr–N bond distances ranging from 2.29–2.33 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Zr3+ atoms to form a mixture of corner, edge, and face-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second N3- site, N3- is bonded to six equivalent Zr3+ atoms to form a mixture of corner, edge, and face-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 47°.
DOI: 10.17188/1330982
title: Materials Data on CsPbBr3 by Materials Project

description: CsPbBr3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.98 Å) and four longer (4.22 Å) Cs–Br bond lengths. Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are two shorter (3.00 Å) and four longer (3.01 Å) Pb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing BrCs4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1337295
title: Materials Data on Zr2N by Materials Project

description: Zr2N is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Zr is bonded in a distorted T-shaped geometry to three equivalent N atoms. There are one shorter (2.27 Å) and two longer (2.29 Å) Zr–N bond lengths. N is bonded to six equivalent Zr atoms to form a mixture of corner and edge-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 47°.
DOI: 10.17188/1337296
title: Materials Data on ZrC by Materials Project

description: ZrC is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr4+ is bonded in a 6-coordinate geometry to six equivalent C4- atoms. All Zr–C bond lengths are 2.36 Å. C4- is bonded to six equivalent Zr4+ atoms to form a mixture of edge, corner, and face-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 49°.
DOI: 10.17188/1337297
title: Materials Data on C3N by Materials Project

description: C3N is alpha-like structured and crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four trimethylamine molecules. C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.39 Å. N3- is bonded in a trigonal planar geometry to three equivalent C1+ atoms.
DOI: 10.17188/1337298
title: Materials Data on Si by Materials Project

description: Si is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Si is bonded in a body-centered cubic geometry to eight equivalent Si atoms. All Si–Si bond lengths are 2.67 Å.
DOI: 10.17188/1337299
title: Materials Data on ZrZnN2 by Materials Project

description: ZrZnN2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Zr4+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with six equivalent ZnN4 tetrahedra, edges with six equivalent ZrN6 octahedra, and edges with three equivalent ZnN4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.35 Å) Zr–N bond lengths. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with six equivalent ZrN6 octahedra, corners with six equivalent ZnN4 tetrahedra, and edges with three equivalent ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 8–63°. There are one shorter (1.96 Å) and three longer (2.17 Å) Zn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Zr4+ and three equivalent Zn2+ atoms to form NZr3Zn3 octahedra that share corners with six equivalent NZr3Zn tetrahedra, edges with six equivalent NZr3Zn3 octahedra, and edges with three equivalent NZr3Zn tetrahedra. In the second N3- site, N3- is bonded to three equivalent Zr4+ and one Zn2+ atom to form NZr3Zn tetrahedra that share corners with six equivalent NZr3Zn3 octahedra, corners with six equivalent NZr3Zn tetrahedra, and edges with three equivalent NZr3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 8–62°.
DOI: 10.17188/1337300
title: Materials Data on C3N by Materials Project

description: C3N is alpha Rhenium trioxide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. C1+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.66 Å. N3- is bonded to six equivalent C1+ atoms to form corner-sharing NC6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1337301
title: Materials Data on HfZnN2 by Materials Project

description: HfZnN2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Hf4+ is bonded to six N3- atoms to form HfN6 octahedra that share corners with six equivalent ZnN4 tetrahedra, edges with six equivalent HfN6 octahedra, and edges with three equivalent ZnN4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.31 Å) Hf–N bond lengths. Zn2+ is bonded to four N3- atoms to form distorted ZnN4 tetrahedra that share corners with six equivalent HfN6 octahedra, corners with six equivalent ZnN4 tetrahedra, and edges with three equivalent HfN6 octahedra. The corner-sharing octahedra tilt angles range from 6–63°. There are one shorter (1.95 Å) and three longer (2.16 Å) Zn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Hf4+ and one Zn2+ atom to form NHf3Zn tetrahedra that share corners with six equivalent NHf3Zn3 octahedra, corners with six equivalent NHf3Zn tetrahedra, and edges with three equivalent NHf3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 8–61°. In the second N3- site, N3- is bonded to three equivalent Hf4+ and three equivalent Zn2+ atoms to form NHf3Zn3 octahedra that share corners with six equivalent NHf3Zn tetrahedra, edges with six equivalent NHf3Zn3 octahedra, and edges with three equivalent NHf3Zn tetrahedra.
DOI: 10.17188/1337302
title: Materials Data on Hf2Zn by Materials Project

description: Hf2Zn crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Hf2Zn sheets oriented in the (0, 0, 1) direction. Hf is bonded in a 12-coordinate geometry to four equivalent Zn atoms. All Hf–Zn bond lengths are 2.92 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1337303
title: Materials Data on Ti2ZnN by Materials Project

description: Ti2ZnN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a rectangular see-saw-like geometry to one Zn and four equivalent N atoms. The Ti–Zn bond length is 2.80 Å. There are two shorter (2.08 Å) and two longer (2.11 Å) Ti–N bond lengths. In the second Ti site, Ti is bonded in an L-shaped geometry to six equivalent Zn and two equivalent N atoms. There are four shorter (2.83 Å) and two longer (2.94 Å) Ti–Zn bond lengths. Both Ti–N bond lengths are 2.07 Å. Zn is bonded in a 11-coordinate geometry to seven Ti and four equivalent Zn atoms. There are two shorter (2.50 Å) and two longer (2.99 Å) Zn–Zn bond lengths. N is bonded to six Ti atoms to form a mixture of corner and edge-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 10°.