cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1325030
title: Materials Data on Cr3Ni by Materials Project

description: Cr3Ni is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to eight equivalent Cr and four equivalent Ni atoms to form CrCr8Ni4 cuboctahedra that share corners with four equivalent CrCr8Ni4 cuboctahedra, corners with eight equivalent NiCr12 cuboctahedra, edges with twenty-four CrCr8Ni4 cuboctahedra, faces with six equivalent NiCr12 cuboctahedra, and faces with twelve CrCr8Ni4 cuboctahedra. All Cr–Cr bond lengths are 2.53 Å. All Cr–Ni bond lengths are 2.54 Å. In the second Cr site, Cr is bonded to eight Cr and four equivalent Ni atoms to form CrCr8Ni4 cuboctahedra that share corners with twelve equivalent CrCr8Ni4 cuboctahedra, edges with eight equivalent NiCr12 cuboctahedra, edges with sixteen CrCr8Ni4 cuboctahedra, faces with four equivalent NiCr12 cuboctahedra, and faces with fourteen CrCr8Ni4 cuboctahedra. All Cr–Cr bond lengths are 2.54 Å. All Cr–Ni bond lengths are 2.53 Å. Ni is bonded to twelve Cr atoms to form NiCr12 cuboctahedra that share corners with four equivalent NiCr12 cuboctahedra, corners with eight equivalent CrCr8Ni4 cuboctahedra, edges with eight equivalent NiCr12 cuboctahedra, edges with sixteen equivalent CrCr8Ni4 cuboctahedra, faces with four equivalent NiCr12 cuboctahedra, and faces with fourteen CrCr8Ni4 cuboctahedra.
DOI: 10.17188/1325031
title: Materials Data on Cr3Fe by Materials Project

description: Cr3Fe is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded to eight equivalent Cr and four equivalent Fe atoms to form CrCr8Fe4 cuboctahedra that share corners with twelve equivalent CrCr8Fe4 cuboctahedra, edges with eight equivalent FeCr12 cuboctahedra, edges with sixteen equivalent CrCr8Fe4 cuboctahedra, faces with four equivalent FeCr12 cuboctahedra, and faces with fourteen equivalent CrCr8Fe4 cuboctahedra. All Cr–Cr bond lengths are 2.53 Å. All Cr–Fe bond lengths are 2.53 Å. Fe is bonded to twelve equivalent Cr atoms to form FeCr12 cuboctahedra that share corners with twelve equivalent FeCr12 cuboctahedra, edges with twenty-four equivalent CrCr8Fe4 cuboctahedra, faces with six equivalent FeCr12 cuboctahedra, and faces with twelve equivalent CrCr8Fe4 cuboctahedra.
DOI: 10.17188/1325032
title: Materials Data on Co3Ni by Materials Project

description: Co3Ni is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Co is bonded to eight equivalent Co and four equivalent Ni atoms to form CoCo8Ni4 cuboctahedra that share corners with twelve equivalent CoCo8Ni4 cuboctahedra, edges with eight equivalent NiCo12 cuboctahedra, edges with sixteen equivalent CoCo8Ni4 cuboctahedra, faces with four equivalent NiCo12 cuboctahedra, and faces with fourteen equivalent CoCo8Ni4 cuboctahedra. All Co–Co bond lengths are 2.48 Å. All Co–Ni bond lengths are 2.48 Å. Ni is bonded to twelve equivalent Co atoms to form NiCo12 cuboctahedra that share corners with twelve equivalent NiCo12 cuboctahedra, edges with twenty-four equivalent CoCo8Ni4 cuboctahedra, faces with six equivalent NiCo12 cuboctahedra, and faces with twelve equivalent CoCo8Ni4 cuboctahedra.
DOI: 10.17188/1325033
title: Materials Data on C by Materials Project

description: C crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent C sites. In the first C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.65 Å) C–C bond length. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.34 Å.
DOI: 10.17188/1325034
title: Materials Data on CeH3 by Materials Project

description: CeH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are eight shorter (2.36 Å) and six longer (2.73 Å) Ce–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Ce3+ atoms to form HCe6 octahedra that share corners with six equivalent HCe6 octahedra, corners with twenty-four equivalent HCe4 tetrahedra, edges with twelve equivalent HCe6 octahedra, and faces with eight equivalent HCe4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second H1- site, H1- is bonded to four equivalent Ce3+ atoms to form HCe4 tetrahedra that share corners with twelve equivalent HCe6 octahedra, corners with sixteen equivalent HCe4 tetrahedra, edges with six equivalent HCe4 tetrahedra, and faces with four equivalent HCe6 octahedra. The corner-sharing octahedral tilt angles are 55°.
DOI: 10.17188/1325035
title: Materials Data on Cl2 by Materials Project

description: Cl2 is Cubic alpha N2-like structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four molecular chlorine molecules. Cl is bonded in a single-bond geometry to one Cl atom. The Cl–Cl bond length is 2.01 Å.
DOI: 10.17188/1325036
title: Materials Data on C by Materials Project

description: C is Theoretical Carbon Structure structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. C is bonded to four equivalent C atoms to form a mixture of edge and corner-sharing CC4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.58 Å) C–C bond length.
DOI: 10.17188/1325037
title: Materials Data on CdTe by Materials Project

description: CdTe is Millerite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cd2+ is bonded to five equivalent Te2- atoms to form a mixture of corner and edge-sharing CdTe5 trigonal bipyramids. There are a spread of Cd–Te bond distances ranging from 2.95–3.04 Å. Te2- is bonded to five equivalent Cd2+ atoms to form a mixture of distorted corner and edge-sharing TeCd5 square pyramids.
DOI: 10.17188/1325038
title: Materials Data on CdSiP2 by Materials Project

description: CdSiP2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four cadmium molecules and one SiP2 framework. In the SiP2 framework, Si4- is bonded in a body-centered cubic geometry to eight equivalent P1+ atoms. All Si–P bond lengths are 2.83 Å. P1+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing PSi4 tetrahedra.
DOI: 10.17188/1325039
title: Materials Data on CdN by Materials Project

description: CdN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent N2- atoms to form a mixture of edge, face, and corner-sharing CdN6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Cd–N bond lengths are 2.43 Å. N2- is bonded to six equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing NCd6 pentagonal pyramids.
DOI: 10.17188/1325040
title: Materials Data on BW by Materials Project

description: BW1 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. W3+ is bonded in a 7-coordinate geometry to seven equivalent B3- atoms. There are a spread of W–B bond distances ranging from 2.34–2.51 Å. B3- is bonded in a 9-coordinate geometry to seven equivalent W3+ and two equivalent B3- atoms. Both B–B bond lengths are 1.87 Å.
DOI: 10.17188/1325041
title: Materials Data on BiPd by Materials Project

description: PdBi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pd is bonded in a 8-coordinate geometry to two equivalent Pd and six equivalent Bi atoms. Both Pd–Pd bond lengths are 2.90 Å. All Pd–Bi bond lengths are 2.88 Å. Bi is bonded in a 6-coordinate geometry to six equivalent Pd atoms.
DOI: 10.17188/1325042
title: Materials Data on CdN by Materials Project

description: CdN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cd2+ is bonded in a body-centered cubic geometry to eight equivalent N2- atoms. All Cd–N bond lengths are 2.59 Å. N2- is bonded in a body-centered cubic geometry to eight equivalent Cd2+ atoms.
DOI: 10.17188/1325043
title: Materials Data on BiI3 by Materials Project

description: BiI3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Bi3+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Bi–I bond lengths are 3.52 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All I–I bond lengths are 3.52 Å. In the second I1- site, I1- is bonded to four equivalent Bi3+ and four equivalent I1- atoms to form a mixture of distorted edge, corner, and face-sharing IBi4I4 tetrahedra.
DOI: 10.17188/1325044
title: Materials Data on BeSiP2 by Materials Project

description: BeSiP2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four beryllium molecules and one SiP2 framework. In the SiP2 framework, Si4- is bonded in a body-centered cubic geometry to eight equivalent P1+ atoms. All Si–P bond lengths are 2.56 Å. P1+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing PSi4 tetrahedra.
DOI: 10.17188/1325045
title: Materials Data on BrCl by Materials Project

description: BrCl crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of two BrCl ribbons oriented in the (0, 0, 1) direction. Br is bonded in a linear geometry to two equivalent Cl atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Br–Cl bond lengths. Cl is bonded in a water-like geometry to two equivalent Br atoms.
DOI: 10.17188/1325046
title: Materials Data on Ca by Materials Project

description: Ca crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to eleven equivalent Ca atoms. There are a spread of Ca–Ca bond distances ranging from 3.58–4.13 Å.
DOI: 10.17188/1325047
title: Materials Data on BaO by Materials Project

description: BaO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing BaO6 pentagonal pyramids. All Ba–O bond lengths are 2.78 Å. O2- is bonded to six equivalent Ba2+ atoms to form a mixture of corner, edge, and face-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 47°.
DOI: 10.17188/1325048
title: Materials Data on Be by Materials Project

description: Be is beta Np structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Be is bonded in a 11-coordinate geometry to eleven equivalent Be atoms. There are a spread of Be–Be bond distances ranging from 2.14–2.28 Å.
DOI: 10.17188/1325049
title: Materials Data on BaPd by Materials Project

description: BaPd crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 7-coordinate geometry to seven equivalent Pd atoms. There are six shorter (3.35 Å) and one longer (3.54 Å) Ba–Pd bond lengths. Pd is bonded in a 9-coordinate geometry to seven equivalent Ba and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.91 Å.
DOI: 10.17188/1325050
title: Materials Data on BaGaSiH by Materials Project

description: BaGaSiH crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- and three equivalent H1- atoms. All Ba–Si bond lengths are 3.45 Å. All Ba–H bond lengths are 2.57 Å. Ga3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one H1- atom. All Ga–Si bond lengths are 2.53 Å. The Ga–H bond length is 1.76 Å. Si4- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Ga3+ atoms. H1- is bonded to three equivalent Ba2+ and one Ga3+ atom to form corner-sharing HBa3Ga tetrahedra.
DOI: 10.17188/1325051
title: Materials Data on BaGaCu2 by Materials Project

description: BaCu2Ga crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Cu atoms. There are two shorter (3.23 Å) and six longer (3.52 Å) Ba–Cu bond lengths. Cu is bonded in a 10-coordinate geometry to four equivalent Ba, three equivalent Cu, and three equivalent Ga atoms. All Cu–Cu bond lengths are 2.60 Å. All Cu–Ga bond lengths are 2.52 Å. Ga is bonded in a distorted hexagonal planar geometry to six equivalent Cu atoms.
DOI: 10.17188/1325052
title: Materials Data on BC2N by Materials Project

description: BC2N is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. B3+ is bonded to four equivalent C atoms to form BC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight equivalent NC4 tetrahedra. All B–C bond lengths are 1.58 Å. C is bonded to two equivalent B3+ and two equivalent N3- atoms to form corner-sharing CB2N2 tetrahedra. Both C–N bond lengths are 1.57 Å. N3- is bonded to four equivalent C atoms to form NC4 tetrahedra that share corners with four equivalent NC4 tetrahedra and corners with eight equivalent BC4 tetrahedra.
DOI: 10.17188/1325053
title: Materials Data on BeSe by Materials Project

description: BeSe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Be2+ is bonded to six equivalent Se2- atoms to form a mixture of edge, face, and corner-sharing BeSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Be–Se bond lengths are 2.46 Å. Se2- is bonded in a 6-coordinate geometry to six equivalent Be2+ atoms.
DOI: 10.17188/1325054
title: Materials Data on B2CN by Materials Project

description: B2CN is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to one C3- and three equivalent N3- atoms to form corner-sharing BCN3 tetrahedra. The B–C bond length is 1.60 Å. All B–N bond lengths are 1.59 Å. In the second B3+ site, B3+ is bonded to three equivalent C3- and one N3- atom to form corner-sharing BC3N tetrahedra. All B–C bond lengths are 1.65 Å. The B–N bond length is 1.52 Å. C3- is bonded to four B3+ atoms to form CB4 tetrahedra that share corners with six equivalent CB4 tetrahedra and corners with six equivalent NB4 tetrahedra. N3- is bonded to four B3+ atoms to form NB4 tetrahedra that share corners with six equivalent CB4 tetrahedra and corners with six equivalent NB4 tetrahedra.
DOI: 10.17188/1325055
title: Materials Data on B2CN by Materials Project

description: B2CN is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to three equivalent C3- and one N3- atom to form corner-sharing BC3N tetrahedra. All B–C bond lengths are 1.66 Å. The B–N bond length is 1.52 Å. In the second B3+ site, B3+ is bonded to one C3- and three equivalent N3- atoms to form corner-sharing BCN3 tetrahedra. The B–C bond length is 1.61 Å. All B–N bond lengths are 1.59 Å. C3- is bonded to four B3+ atoms to form CB4 tetrahedra that share corners with six equivalent CB4 tetrahedra and corners with six equivalent NB4 tetrahedra. N3- is bonded to four B3+ atoms to form NB4 tetrahedra that share corners with six equivalent CB4 tetrahedra and corners with six equivalent NB4 tetrahedra.
DOI: 10.17188/1325056
title: Materials Data on B2CN by Materials Project

description: B2CN is Enargite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. B3+ is bonded to two equivalent C3- and two equivalent N3- atoms to form corner-sharing BC2N2 tetrahedra. Both B–C bond lengths are 1.65 Å. Both B–N bond lengths are 1.56 Å. C3- is bonded to four equivalent B3+ atoms to form CB4 tetrahedra that share corners with four equivalent CB4 tetrahedra and corners with eight equivalent NB4 tetrahedra. N3- is bonded to four equivalent B3+ atoms to form NB4 tetrahedra that share corners with four equivalent NB4 tetrahedra and corners with eight equivalent CB4 tetrahedra.
DOI: 10.17188/1325057
title: Materials Data on B2AsP by Materials Project

description: B2AsP is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. B3+ is bonded to two equivalent As3- and two equivalent P3- atoms to form corner-sharing BAs2P2 tetrahedra. Both B–As bond lengths are 2.06 Å. Both B–P bond lengths are 1.99 Å. As3- is bonded to four equivalent B3+ atoms to form AsB4 tetrahedra that share corners with four equivalent AsB4 tetrahedra and corners with eight equivalent PB4 tetrahedra. P3- is bonded to four equivalent B3+ atoms to form PB4 tetrahedra that share corners with four equivalent PB4 tetrahedra and corners with eight equivalent AsB4 tetrahedra.
DOI: 10.17188/1325058
title: Materials Data on AlVFeCo by Materials Project

description: VFeCoAl is Heusler-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms. All V–Fe bond lengths are 2.48 Å. All V–Co bond lengths are 2.48 Å. Fe is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Al atoms. All Fe–Al bond lengths are 2.48 Å. Co is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Al atoms. All Co–Al bond lengths are 2.48 Å. Al is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms.
DOI: 10.17188/1325072
title: Materials Data on Al3V by Materials Project

description: Al3V is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V is bonded to twelve equivalent Al atoms to form VAl12 cuboctahedra that share corners with twelve equivalent VAl12 cuboctahedra, edges with twenty-four equivalent AlAl8V4 cuboctahedra, faces with six equivalent VAl12 cuboctahedra, and faces with twelve equivalent AlAl8V4 cuboctahedra. All V–Al bond lengths are 2.76 Å. Al is bonded to four equivalent V and eight equivalent Al atoms to form AlAl8V4 cuboctahedra that share corners with twelve equivalent AlAl8V4 cuboctahedra, edges with eight equivalent VAl12 cuboctahedra, edges with sixteen equivalent AlAl8V4 cuboctahedra, faces with four equivalent VAl12 cuboctahedra, and faces with fourteen equivalent AlAl8V4 cuboctahedra. All Al–Al bond lengths are 2.76 Å.
DOI: 10.17188/1325073
title: Materials Data on AlCu3 by Materials Project

description: Cu3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu is bonded to eight equivalent Cu and four equivalent Al atoms to form CuAl4Cu8 cuboctahedra that share corners with twelve equivalent CuAl4Cu8 cuboctahedra, edges with eight equivalent AlCu12 cuboctahedra, edges with sixteen equivalent CuAl4Cu8 cuboctahedra, faces with four equivalent AlCu12 cuboctahedra, and faces with fourteen equivalent CuAl4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.60 Å. All Cu–Al bond lengths are 2.60 Å. Al is bonded to twelve equivalent Cu atoms to form AlCu12 cuboctahedra that share corners with twelve equivalent AlCu12 cuboctahedra, edges with twenty-four equivalent CuAl4Cu8 cuboctahedra, faces with six equivalent AlCu12 cuboctahedra, and faces with twelve equivalent CuAl4Cu8 cuboctahedra.
DOI: 10.17188/1325074
title: Materials Data on AlGaN2 by Materials Project

description: GaAlN2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ga3+ is bonded to four equivalent N3- atoms to form GaN4 tetrahedra that share corners with four equivalent GaN4 tetrahedra and corners with eight equivalent AlN4 tetrahedra. All Ga–N bond lengths are 1.97 Å. Al3+ is bonded to four equivalent N3- atoms to form AlN4 tetrahedra that share corners with four equivalent AlN4 tetrahedra and corners with eight equivalent GaN4 tetrahedra. All Al–N bond lengths are 1.91 Å. N3- is bonded to two equivalent Ga3+ and two equivalent Al3+ atoms to form corner-sharing NAl2Ga2 tetrahedra.
DOI: 10.17188/1325075
title: Materials Data on AlBN2 by Materials Project

description: AlBN2 is Enargite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Al3+ is bonded to four equivalent N3- atoms to form AlN4 tetrahedra that share corners with four equivalent AlN4 tetrahedra and corners with eight equivalent BN4 tetrahedra. All Al–N bond lengths are 1.85 Å. B3+ is bonded to four equivalent N3- atoms to form BN4 tetrahedra that share corners with four equivalent BN4 tetrahedra and corners with eight equivalent AlN4 tetrahedra. All B–N bond lengths are 1.65 Å. N3- is bonded to two equivalent Al3+ and two equivalent B3+ atoms to form corner-sharing NAl2B2 tetrahedra.
DOI: 10.17188/1325076
title: Materials Data on AuN by Materials Project

description: AuN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Au3+ is bonded to four equivalent N3- atoms to form corner-sharing AuN4 tetrahedra. All Au–N bond lengths are 2.16 Å. N3- is bonded to four equivalent Au3+ atoms to form corner-sharing NAu4 tetrahedra.
DOI: 10.17188/1325077
title: Materials Data on BP by Materials Project

description: BP is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. B3+ is bonded to four equivalent P3- atoms to form corner-sharing BP4 tetrahedra. There is three shorter (1.96 Å) and one longer (1.98 Å) B–P bond length. P3- is bonded to four equivalent B3+ atoms to form corner-sharing PB4 tetrahedra.
DOI: 10.17188/1325078
title: Materials Data on TmTlTe2 by Materials Project

description: TmTlTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent Te2- atoms to form TmTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with six equivalent TmTe6 octahedra, and edges with six equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Tm–Te bond lengths are 3.07 Å. Tl1+ is bonded to six equivalent Te2- atoms to form distorted TlTe6 octahedra that share corners with six equivalent TmTe6 octahedra, edges with six equivalent TmTe6 octahedra, and edges with six equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Tl–Te bond lengths are 3.50 Å. Te2- is bonded to three equivalent Tm3+ and three equivalent Tl1+ atoms to form a mixture of corner and edge-sharing TeTm3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1325079
title: Materials Data on ZrTi2 by Materials Project

description: ZrTi2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to two equivalent Zr and twelve equivalent Ti atoms. Both Zr–Zr bond lengths are 3.00 Å. All Zr–Ti bond lengths are 3.12 Å. Ti is bonded in a 11-coordinate geometry to six equivalent Zr and five equivalent Ti atoms. There are three shorter (2.73 Å) and two longer (3.00 Å) Ti–Ti bond lengths.