cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1313578
title: Materials Data on C3N4 by Materials Project

description: C3N4 crystallizes in the trigonal P3_1 space group. The structure is two-dimensional and consists of three C3N4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.44 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.45 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.44 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms.
DOI: 10.17188/1313579
title: Materials Data on C3N4 by Materials Project

description: C3N4 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two C3N4 sheets oriented in the (0, 0, 1) direction. there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.47 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.48 Å) C–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms.
DOI: 10.17188/1313580
title: Materials Data on Ge3N2 by Materials Project

description: Ge3N2 is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one Ge3N2 cluster. Ge2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both Ge–N bond lengths are 1.87 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ge2+ atoms.
DOI: 10.17188/1313581
title: Materials Data on ZnAuO3 by Materials Project

description: AuZnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Au is bonded to twelve equivalent O atoms to form distorted AuO12 cuboctahedra that share corners with twelve equivalent AuO12 cuboctahedra, faces with six equivalent AuO12 cuboctahedra, and faces with eight equivalent ZnO6 octahedra. All Au–O bond lengths are 2.78 Å. Zn is bonded to six equivalent O atoms to form ZnO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent AuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 1.97 Å. O is bonded in a linear geometry to four equivalent Au and two equivalent Zn atoms.
DOI: 10.17188/1313582
title: Materials Data on ZnAs3 by Materials Project

description: ZnAs3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zn2+ is bonded in a body-centered cubic geometry to eight equivalent As+0.67- atoms. All Zn–As bond lengths are 2.90 Å. There are two inequivalent As+0.67- sites. In the first As+0.67- site, As+0.67- is bonded in a distorted body-centered cubic geometry to four equivalent Zn2+ and four equivalent As+0.67- atoms. All As–As bond lengths are 2.90 Å. In the second As+0.67- site, As+0.67- is bonded in a body-centered cubic geometry to eight equivalent As+0.67- atoms.
DOI: 10.17188/1313583
title: Materials Data on YbNdCd2 by Materials Project

description: YbNdCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Yb–Cd bond lengths are 3.32 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Nd–Cd bond lengths are 3.32 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Nd atoms.
DOI: 10.17188/1313584
title: Materials Data on V3Ag by Materials Project

description: V3Ag is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V is bonded to eight equivalent V and four equivalent Ag atoms to form VV8Ag4 cuboctahedra that share corners with twelve equivalent VV8Ag4 cuboctahedra, edges with eight equivalent AgV12 cuboctahedra, edges with sixteen equivalent VV8Ag4 cuboctahedra, faces with four equivalent AgV12 cuboctahedra, and faces with fourteen equivalent VV8Ag4 cuboctahedra. All V–V bond lengths are 2.74 Å. All V–Ag bond lengths are 2.74 Å. Ag is bonded to twelve equivalent V atoms to form AgV12 cuboctahedra that share corners with twelve equivalent AgV12 cuboctahedra, edges with twenty-four equivalent VV8Ag4 cuboctahedra, faces with six equivalent AgV12 cuboctahedra, and faces with twelve equivalent VV8Ag4 cuboctahedra.
DOI: 10.17188/1313585
title: Materials Data on ZnBO3 by Materials Project

description: ZnBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zn is bonded to twelve equivalent O atoms to form ZnO12 cuboctahedra that share corners with twelve equivalent ZnO12 cuboctahedra, faces with six equivalent ZnO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Zn–O bond lengths are 2.39 Å. B is bonded to six equivalent O atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent ZnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.69 Å. O is bonded in a distorted linear geometry to four equivalent Zn and two equivalent B atoms.
DOI: 10.17188/1313586
title: Materials Data on Tm2MgTl by Materials Project

description: MgTm2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. All Mg–Tm bond lengths are 3.23 Å. Tm is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Tl atoms. All Tm–Tl bond lengths are 3.23 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1313587
title: Materials Data on ZnBiO3 by Materials Project

description: ZnBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zn is bonded to six equivalent O atoms to form ZnO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 1.96 Å. Bi is bonded to twelve equivalent O atoms to form BiO12 cuboctahedra that share corners with twelve equivalent BiO12 cuboctahedra, faces with six equivalent BiO12 cuboctahedra, and faces with eight equivalent ZnO6 octahedra. All Bi–O bond lengths are 2.77 Å. O is bonded in a linear geometry to two equivalent Zn and four equivalent Bi atoms.
DOI: 10.17188/1313588
title: Materials Data on Tm2Mg2O5 by Materials Project

description: Mg2Tm2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with five equivalent MgO5 square pyramids and faces with four equivalent TmO12 cuboctahedra. There is one shorter (1.88 Å) and four longer (1.94 Å) Mg–O bond length. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tm–O bond lengths are 2.38 Å. In the second Tm3+ site, Tm3+ is bonded to twelve O2- atoms to form TmO12 cuboctahedra that share corners with four equivalent TmO12 cuboctahedra, faces with four equivalent TmO12 cuboctahedra, and faces with eight equivalent MgO5 square pyramids. There are four shorter (2.72 Å) and eight longer (2.90 Å) Tm–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Tm3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mg2+ and four equivalent Tm3+ atoms.
DOI: 10.17188/1313589
title: Materials Data on ZnCdS2 by Materials Project

description: CdZnS2 is Enargite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with four equivalent CdS4 tetrahedra and corners with eight equivalent ZnS4 tetrahedra. All Cd–S bond lengths are 2.56 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent CdS4 tetrahedra. All Zn–S bond lengths are 2.38 Å. S2- is bonded to two equivalent Cd2+ and two equivalent Zn2+ atoms to form corner-sharing SZn2Cd2 tetrahedra.
DOI: 10.17188/1313590
title: Materials Data on ZnBi3 by Materials Project

description: ZnBi3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Bi atoms. All Zn–Bi bond lengths are 3.40 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Zn and eight Bi atoms to form a mixture of distorted edge, face, and corner-sharing BiZn4Bi8 cuboctahedra. There are four shorter (3.40 Å) and four longer (3.57 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to eight equivalent Bi atoms.
DOI: 10.17188/1313591
title: Materials Data on ZnGa3 by Materials Project

description: ZnGa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zn is bonded to twelve equivalent Ga atoms to form ZnGa12 cuboctahedra that share corners with twelve equivalent ZnGa12 cuboctahedra, edges with twenty-four equivalent GaZn4Ga8 cuboctahedra, faces with six equivalent ZnGa12 cuboctahedra, and faces with twelve equivalent GaZn4Ga8 cuboctahedra. All Zn–Ga bond lengths are 2.94 Å. Ga is bonded to four equivalent Zn and eight equivalent Ga atoms to form GaZn4Ga8 cuboctahedra that share corners with twelve equivalent GaZn4Ga8 cuboctahedra, edges with eight equivalent ZnGa12 cuboctahedra, edges with sixteen equivalent GaZn4Ga8 cuboctahedra, faces with four equivalent ZnGa12 cuboctahedra, and faces with fourteen equivalent GaZn4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.94 Å.
DOI: 10.17188/1313592
title: Materials Data on Ti2Si2O5 by Materials Project

description: Ti2Si2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Ti–O bond lengths are 2.31 Å. In the second Ti site, Ti is bonded to twelve O atoms to form TiO12 cuboctahedra that share corners with four equivalent TiO12 cuboctahedra, faces with four equivalent TiO12 cuboctahedra, and faces with eight equivalent SiO5 square pyramids. There are eight shorter (2.47 Å) and four longer (2.68 Å) Ti–O bond lengths. Si is bonded to five O atoms to form SiO5 square pyramids that share corners with five equivalent SiO5 square pyramids and faces with four equivalent TiO12 cuboctahedra. There is one shorter (1.69 Å) and four longer (1.90 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to four Ti and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing OTi4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–71°. In the second O site, O is bonded in a linear geometry to four equivalent Ti and two equivalent Si atoms.
DOI: 10.17188/1313593
title: Materials Data on ZnGaO3 by Materials Project

description: ZnGaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one GaO3 framework and one zinc molecule. In the GaO3 framework, Ga is bonded to six equivalent O atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–O bond lengths are 1.91 Å. O is bonded in a linear geometry to two equivalent Ga atoms.
DOI: 10.17188/1313594
title: Materials Data on V2OsRu by Materials Project

description: V2OsRu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Ru atoms. All V–Os bond lengths are 2.61 Å. All V–Ru bond lengths are 2.61 Å. Os is bonded in a body-centered cubic geometry to eight equivalent V atoms. Ru is bonded in a body-centered cubic geometry to eight equivalent V atoms.
DOI: 10.17188/1313595
title: Materials Data on ZnCuNi2 by Materials Project

description: Ni2CuZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Cu and four equivalent Zn atoms. All Ni–Cu bond lengths are 2.47 Å. All Ni–Zn bond lengths are 2.47 Å. Cu is bonded in a 8-coordinate geometry to eight equivalent Ni and six equivalent Zn atoms. All Cu–Zn bond lengths are 2.85 Å. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Cu atoms.
DOI: 10.17188/1313596
title: Materials Data on ZnCuPt2 by Materials Project

description: Pt2CuZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pt2- is bonded in a body-centered cubic geometry to four equivalent Cu2+ and four equivalent Zn2+ atoms. All Pt–Cu bond lengths are 2.64 Å. All Pt–Zn bond lengths are 2.64 Å. Cu2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. Zn2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1313597
title: Materials Data on Sr3As by Materials Project

description: Sr3As crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded in a 4-coordinate geometry to four equivalent As atoms. There are two shorter (3.56 Å) and two longer (3.78 Å) Sr–As bond lengths. As is bonded to twelve equivalent Sr atoms to form a mixture of face and corner-sharing AsSr12 cuboctahedra.
DOI: 10.17188/1313598
title: Materials Data on ZnCo3 by Materials Project

description: Co3Zn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a distorted body-centered cubic geometry to four equivalent Co and four equivalent Zn atoms. All Co–Co bond lengths are 2.46 Å. All Co–Zn bond lengths are 2.46 Å. In the second Co site, Co is bonded in a 8-coordinate geometry to eight equivalent Co and six equivalent Zn atoms. All Co–Zn bond lengths are 2.84 Å. Zn is bonded in a distorted body-centered cubic geometry to fourteen Co atoms.
DOI: 10.17188/1313599
title: Materials Data on Tl3Ir by Materials Project

description: IrTl3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ir is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ir–Tl bond lengths are 3.15 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Ir and four equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing TlTl4Ir4 tetrahedra. All Tl–Tl bond lengths are 3.15 Å. In the second Tl site, Tl is bonded in a distorted body-centered cubic geometry to eight equivalent Tl atoms.
DOI: 10.17188/1313600
title: Materials Data on VRh by Materials Project

description: RhV is alpha iridium vanadium structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. V is bonded in a 9-coordinate geometry to one V and eight equivalent Rh atoms. The V–V bond length is 2.38 Å. All V–Rh bond lengths are 2.65 Å. Rh is bonded in a 8-coordinate geometry to eight equivalent V atoms.
DOI: 10.17188/1313601
title: Materials Data on ZnCr3 by Materials Project

description: Cr3Zn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted body-centered cubic geometry to four equivalent Cr and four equivalent Zn atoms. All Cr–Cr bond lengths are 2.57 Å. All Cr–Zn bond lengths are 2.57 Å. In the second Cr site, Cr is bonded in a distorted body-centered cubic geometry to eight equivalent Cr atoms. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Cr atoms.
DOI: 10.17188/1313602
title: Materials Data on ZnGe3 by Materials Project

description: ZnGe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zn is bonded to twelve equivalent Ge atoms to form ZnGe12 cuboctahedra that share corners with twelve equivalent ZnGe12 cuboctahedra, edges with twenty-four equivalent GeZn4Ge8 cuboctahedra, faces with six equivalent ZnGe12 cuboctahedra, and faces with twelve equivalent GeZn4Ge8 cuboctahedra. All Zn–Ge bond lengths are 2.99 Å. Ge is bonded to four equivalent Zn and eight equivalent Ge atoms to form distorted GeZn4Ge8 cuboctahedra that share corners with twelve equivalent GeZn4Ge8 cuboctahedra, edges with eight equivalent ZnGe12 cuboctahedra, edges with sixteen equivalent GeZn4Ge8 cuboctahedra, faces with four equivalent ZnGe12 cuboctahedra, and faces with fourteen equivalent GeZn4Ge8 cuboctahedra. All Ge–Ge bond lengths are 2.99 Å.
DOI: 10.17188/1313619
title: Materials Data on V2ReW by Materials Project

description: V2WRe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to four equivalent W and four equivalent Re atoms. All V–W bond lengths are 2.65 Å. All V–Re bond lengths are 2.65 Å. W is bonded in a body-centered cubic geometry to eight equivalent V atoms. Re is bonded in a distorted body-centered cubic geometry to eight equivalent V atoms.
DOI: 10.17188/1313620
title: Materials Data on ZnHg3 by Materials Project

description: Hg3Zn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Hg and four equivalent Zn atoms. All Hg–Hg bond lengths are 3.21 Å. All Hg–Zn bond lengths are 3.21 Å. In the second Hg site, Hg is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Hg atoms.
DOI: 10.17188/1313621
title: Materials Data on ZnNi3 by Materials Project

description: ZnNi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded to eight equivalent Ni and four equivalent Zn atoms to form NiZn4Ni8 cuboctahedra that share corners with twelve equivalent NiZn4Ni8 cuboctahedra, edges with eight equivalent ZnNi12 cuboctahedra, edges with sixteen equivalent NiZn4Ni8 cuboctahedra, faces with four equivalent ZnNi12 cuboctahedra, and faces with fourteen equivalent NiZn4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Zn bond lengths are 2.52 Å. Zn is bonded to twelve equivalent Ni atoms to form ZnNi12 cuboctahedra that share corners with twelve equivalent ZnNi12 cuboctahedra, edges with twenty-four equivalent NiZn4Ni8 cuboctahedra, faces with six equivalent ZnNi12 cuboctahedra, and faces with twelve equivalent NiZn4Ni8 cuboctahedra.
DOI: 10.17188/1313622
title: Materials Data on ZnSi3 by Materials Project

description: ZnSi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zn is bonded to twelve equivalent Si atoms to form ZnSi12 cuboctahedra that share corners with twelve equivalent ZnSi12 cuboctahedra, edges with twenty-four equivalent SiZn4Si8 cuboctahedra, faces with six equivalent ZnSi12 cuboctahedra, and faces with twelve equivalent SiZn4Si8 cuboctahedra. All Zn–Si bond lengths are 2.78 Å. Si is bonded to four equivalent Zn and eight equivalent Si atoms to form SiZn4Si8 cuboctahedra that share corners with twelve equivalent SiZn4Si8 cuboctahedra, edges with eight equivalent ZnSi12 cuboctahedra, edges with sixteen equivalent SiZn4Si8 cuboctahedra, faces with four equivalent ZnSi12 cuboctahedra, and faces with fourteen equivalent SiZn4Si8 cuboctahedra. All Si–Si bond lengths are 2.78 Å.
DOI: 10.17188/1313623
title: Materials Data on ZnSb3 by Materials Project

description: ZnSb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zn2+ is bonded in a body-centered cubic geometry to eight equivalent Sb+0.67- atoms. All Zn–Sb bond lengths are 3.21 Å. There are two inequivalent Sb+0.67- sites. In the first Sb+0.67- site, Sb+0.67- is bonded in a body-centered cubic geometry to eight equivalent Sb+0.67- atoms. All Sb–Sb bond lengths are 3.21 Å. In the second Sb+0.67- site, Sb+0.67- is bonded in a distorted body-centered cubic geometry to four equivalent Zn2+ and four equivalent Sb+0.67- atoms.
DOI: 10.17188/1313624
title: Materials Data on ZnHg3 by Materials Project

description: (Hg)2HgZn crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Hg sheets oriented in the (0, 0, 1) direction and two HgZn sheets oriented in the (0, 0, 1) direction. In each Hg sheet, Hg is bonded in a distorted square co-planar geometry to four equivalent Hg atoms. All Hg–Hg bond lengths are 3.10 Å. In each HgZn sheet, Hg is bonded in a square co-planar geometry to four equivalent Zn atoms. All Hg–Zn bond lengths are 3.10 Å. Zn is bonded in a square co-planar geometry to four equivalent Hg atoms.
DOI: 10.17188/1313625
title: Materials Data on Ti3Br by Materials Project

description: Ti3Br is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a distorted see-saw-like geometry to four equivalent Br atoms. There are two shorter (2.84 Å) and two longer (3.00 Å) Ti–Br bond lengths. Br is bonded to twelve equivalent Ti atoms to form a mixture of face and corner-sharing BrTi12 cuboctahedra.
DOI: 10.17188/1313626
title: Materials Data on Tm by Materials Project

description: Tm is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Tm atoms to form a mixture of edge, face, and corner-sharing TmTm12 cuboctahedra. There are six shorter (3.48 Å) and six longer (3.50 Å) Tm–Tm bond lengths. In the second Tm site, Tm is bonded to twelve Tm atoms to form a mixture of edge, face, and corner-sharing TmTm12 cuboctahedra. All Tm–Tm bond lengths are 3.50 Å.