cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1355566
title: Materials Data on Nb2CoS4 by Materials Project

description: CoNb2S4 is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one CoNb2S4 sheet oriented in the (0, 0, 1) direction. Nb+3.50+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.43 Å) and three longer (2.44 Å) Nb–S bond lengths. Co1+ is bonded to six equivalent S2- atoms to form edge-sharing CoS6 octahedra. All Co–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Nb+3.50+ and three equivalent Co1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms.
DOI: 10.17188/1355567
title: Materials Data on YbMgCu4 by Materials Project

description: YbMgCu4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Yb and twelve equivalent Cu atoms. All Mg–Yb bond lengths are 3.10 Å. All Mg–Cu bond lengths are 2.97 Å. Yb is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Cu atoms. All Yb–Cu bond lengths are 2.97 Å. Cu is bonded to three equivalent Mg, three equivalent Yb, and six equivalent Cu atoms to form a mixture of face, edge, and corner-sharing CuYb3Mg3Cu6 cuboctahedra. There are three shorter (2.53 Å) and three longer (2.54 Å) Cu–Cu bond lengths.
DOI: 10.17188/1355568
title: Materials Data on LuInCo4 by Materials Project

description: LuCo4In crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve equivalent Co and four equivalent In atoms. All Lu–Co bond lengths are 2.91 Å. All Lu–In bond lengths are 3.04 Å. Co is bonded to three equivalent Lu, six equivalent Co, and three equivalent In atoms to form a mixture of edge, corner, and face-sharing CoLu3In3Co6 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.48 Å) Co–Co bond lengths. All Co–In bond lengths are 2.91 Å. In is bonded in a 4-coordinate geometry to four equivalent Lu and twelve equivalent Co atoms.
DOI: 10.17188/1355569
title: Materials Data on PrHSe by Materials Project

description: PrHSe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr3+ is bonded in a distorted trigonal planar geometry to three equivalent H1- and six equivalent Se2- atoms. All Pr–H bond lengths are 2.35 Å. All Pr–Se bond lengths are 3.09 Å. H1- is bonded in a trigonal planar geometry to three equivalent Pr3+ atoms. Se2- is bonded to six equivalent Pr3+ atoms to form a mixture of edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedral tilt angles are 45°.
DOI: 10.17188/1355570
title: Materials Data on HoB2Rh3 by Materials Project

description: HoRh3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to two equivalent Ho, twelve equivalent Rh, and six equivalent B atoms. Both Ho–Ho bond lengths are 3.13 Å. All Ho–Rh bond lengths are 3.13 Å. All Ho–B bond lengths are 3.13 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Ho and four equivalent B atoms. All Rh–B bond lengths are 2.21 Å. B is bonded in a 6-coordinate geometry to three equivalent Ho and six equivalent Rh atoms.
DOI: 10.17188/1355571
title: Materials Data on YSi2Ru3 by Materials Project

description: YRu3Si2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to twelve equivalent Ru and six equivalent Si atoms. All Y–Ru bond lengths are 3.33 Å. All Y–Si bond lengths are 3.22 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Y and four equivalent Si atoms. All Ru–Si bond lengths are 2.43 Å. Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Ru atoms.
DOI: 10.17188/1355572
title: Materials Data on K2PuO4 by Materials Project

description: K2PuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.07 Å. Pu6+ is bonded to six O2- atoms to form corner-sharing PuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.92 Å) and four longer (2.17 Å) Pu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two equivalent Pu6+ atoms to form a mixture of distorted edge, face, and corner-sharing OK4Pu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent K1+ and one Pu6+ atom.
DOI: 10.17188/1355573
title: Materials Data on ErInNi4 by Materials Project

description: ErNi4In crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent In atoms. All Er–Ni bond lengths are 2.91 Å. All Er–In bond lengths are 3.04 Å. Ni is bonded to three equivalent Er, six equivalent Ni, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing NiEr3In3Ni6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.50 Å) Ni–Ni bond lengths. All Ni–In bond lengths are 2.91 Å. In is bonded in a 4-coordinate geometry to four equivalent Er and twelve equivalent Ni atoms.
DOI: 10.17188/1355574
title: Materials Data on IrI3 by Materials Project

description: IrI3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one IrI3 sheet oriented in the (0, 0, 1) direction. Ir3+ is bonded to six I1- atoms to form edge-sharing IrI6 octahedra. All Ir–I bond lengths are 2.69 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ir3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ir3+ atoms.
DOI: 10.17188/1355575
title: Materials Data on Ti(CrSe2)2 by Materials Project

description: TiCr2Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with twelve equivalent CrSe6 octahedra, edges with two equivalent TiSe6 octahedra, and faces with two equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.58 Å) and four longer (2.63 Å) Ti–Se bond lengths. Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent TiSe6 octahedra, edges with six equivalent CrSe6 octahedra, and a faceface with one TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.51–2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ti4+ and three equivalent Cr2+ atoms to form a mixture of distorted edge and corner-sharing SeTi2Cr3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three equivalent Cr2+ atoms.
DOI: 10.17188/1355576
title: Materials Data on HoInPt4 by Materials Project

description: HoPt4In is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms. All Ho–Pt bond lengths are 3.17 Å. Pt1- is bonded to three equivalent Ho3+, six equivalent Pt1-, and three equivalent In1+ atoms to form a mixture of edge, corner, and face-sharing PtHo3In3Pt6 cuboctahedra. There are three shorter (2.70 Å) and three longer (2.71 Å) Pt–Pt bond lengths. All Pt–In bond lengths are 3.17 Å. In1+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms.
DOI: 10.17188/1355577
title: Materials Data on YU2S3O2 by Materials Project

description: U2YS3O2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U+3.50+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All U–S bond lengths are 2.97 Å. All U–O bond lengths are 2.33 Å. Y3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.70 Å) and two longer (2.74 Å) Y–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent U+3.50+ and one Y3+ atom. In the second S2- site, S2- is bonded in a square co-planar geometry to four equivalent Y3+ atoms. O2- is bonded to four equivalent U+3.50+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra.
DOI: 10.17188/1355578
title: Materials Data on YB2Rh3 by Materials Project

description: YRh3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to two equivalent Y, twelve equivalent Rh, and six equivalent B atoms. Both Y–Y bond lengths are 3.13 Å. All Y–Rh bond lengths are 3.14 Å. All Y–B bond lengths are 3.15 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Y and four equivalent B atoms. All Rh–B bond lengths are 2.22 Å. B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Rh atoms.
DOI: 10.17188/1355579
title: Materials Data on TiGaPd by Materials Project

description: TiPdGa crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to two equivalent Ti, six equivalent Pd, and six equivalent Ga atoms. Both Ti–Ti bond lengths are 2.70 Å. All Ti–Pd bond lengths are 2.90 Å. All Ti–Ga bond lengths are 2.90 Å. Pd is bonded in a 11-coordinate geometry to six equivalent Ti and five equivalent Ga atoms. There are three shorter (2.57 Å) and two longer (2.70 Å) Pd–Ga bond lengths. Ga is bonded in a 5-coordinate geometry to six equivalent Ti and five equivalent Pd atoms.
DOI: 10.17188/1355580
title: Materials Data on PrGa2Ni by Materials Project

description: PrNiGa2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ga atoms. All Pr–Ni bond lengths are 3.23 Å. There are a spread of Pr–Ga bond distances ranging from 3.21–3.35 Å. Ni is bonded in a 10-coordinate geometry to four equivalent Pr, one Ni, and five Ga atoms. The Ni–Ni bond length is 2.53 Å. There are one shorter (2.41 Å) and four longer (2.46 Å) Ni–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to six equivalent Pr, one Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.54 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Pr and four equivalent Ni atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Pr and four equivalent Ni atoms.
DOI: 10.17188/1355581
title: Materials Data on CeI3 by Materials Project

description: CeI3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two CeI3 sheets oriented in the (0, 1, 0) direction. Ce3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ce–I bond distances ranging from 3.16–3.51 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ce3+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ce3+ atoms.
DOI: 10.17188/1355582
title: Materials Data on SmSi2Rh by Materials Project

description: SmRhSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to four equivalent Rh and ten Si atoms. All Sm–Rh bond lengths are 3.23 Å. There are a spread of Sm–Si bond distances ranging from 3.17–3.22 Å. Rh is bonded in a 5-coordinate geometry to four equivalent Sm and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.35–2.42 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to six equivalent Sm, one Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.46 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Rh atoms.
DOI: 10.17188/1355583
title: Materials Data on CeFeSi2 by Materials Project

description: CeFeSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to four equivalent Fe and ten Si atoms. There are two shorter (3.06 Å) and two longer (3.09 Å) Ce–Fe bond lengths. There are a spread of Ce–Si bond distances ranging from 3.11–3.16 Å. Fe is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Si atoms. There are two shorter (2.28 Å) and two longer (2.30 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. There are two shorter (2.34 Å) and one longer (2.46 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Fe, and one Si atom.
DOI: 10.17188/1355614
title: Materials Data on CeAl2Pd5 by Materials Project

description: CePd5Al2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve Pd atoms to form a mixture of corner and face-sharing CePd12 cuboctahedra. There are four shorter (2.97 Å) and eight longer (3.02 Å) Ce–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Ce and four equivalent Al atoms. There are two shorter (2.59 Å) and two longer (2.65 Å) Pd–Al bond lengths. Al is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1355615
title: Materials Data on V2CrTe4 by Materials Project

description: V2CrTe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V+2.50+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent CrTe6 octahedra, edges with six equivalent VTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of V–Te bond distances ranging from 2.70–2.88 Å. Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with twelve equivalent VTe6 octahedra, edges with two equivalent CrTe6 octahedra, and faces with two equivalent VTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are two shorter (2.77 Å) and four longer (2.83 Å) Cr–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent V+2.50+ and two equivalent Cr3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent V+2.50+ and one Cr3+ atom.
DOI: 10.17188/1355616
title: Materials Data on YB2Pd2C by Materials Project

description: YPd2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a square co-planar geometry to four equivalent C3- atoms. All Y–C bond lengths are 2.68 Å. Pd3+ is bonded to four equivalent B3- atoms to form a mixture of edge and corner-sharing PdB4 tetrahedra. All Pd–B bond lengths are 2.25 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Pd3+ and one C3- atom. The B–C bond length is 1.48 Å. C3- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent B3- atoms.
DOI: 10.17188/1355617
title: Materials Data on Ho2B4C by Materials Project

description: Ho2B4C crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ho is bonded in a 2-coordinate geometry to six equivalent B and two equivalent C atoms. There are four shorter (2.72 Å) and two longer (2.97 Å) Ho–B bond lengths. Both Ho–C bond lengths are 2.40 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 3-coordinate geometry to six equivalent Ho and three B atoms. There is one shorter (1.77 Å) and two longer (1.87 Å) B–B bond length. In the second B site, B is bonded in a distorted single-bond geometry to two equivalent B and one C atom. The B–C bond length is 1.50 Å. C is bonded to four equivalent Ho and two equivalent B atoms to form distorted edge-sharing CHo4B2 octahedra.
DOI: 10.17188/1355618
title: Materials Data on AlPPt5 by Materials Project

description: Pt5AlP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a distorted water-like geometry to two equivalent Pt, two equivalent Al3+, and two equivalent P3- atoms. Both Pt–Pt bond lengths are 2.79 Å. Both Pt–Al bond lengths are 2.79 Å. Both Pt–P bond lengths are 2.46 Å. In the second Pt site, Pt is bonded to eight equivalent Pt and four equivalent Al3+ atoms to form distorted PtAl4Pt8 cuboctahedra that share corners with four equivalent PtAl4Pt8 cuboctahedra, faces with four equivalent PtAl4Pt8 cuboctahedra, and faces with four equivalent AlPt12 cuboctahedra. All Pt–Al bond lengths are 2.80 Å. Al3+ is bonded to twelve Pt atoms to form distorted AlPt12 cuboctahedra that share corners with four equivalent AlPt12 cuboctahedra, faces with four equivalent PtAl4Pt8 cuboctahedra, and faces with four equivalent AlPt12 cuboctahedra. P3- is bonded in a body-centered cubic geometry to eight equivalent Pt atoms.
DOI: 10.17188/1355619
title: Materials Data on BaIn2Pd by Materials Project

description: BaPdIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to three equivalent Pd and ten equivalent In atoms. There are one shorter (3.25 Å) and two longer (3.54 Å) Ba–Pd bond lengths. There are a spread of Ba–In bond distances ranging from 3.67–3.80 Å. Pd is bonded in a 9-coordinate geometry to three equivalent Ba and six equivalent In atoms. There are two shorter (2.83 Å) and four longer (2.88 Å) Pd–In bond lengths. In is bonded in a 3-coordinate geometry to five equivalent Ba, three equivalent Pd, and three equivalent In atoms. There are one shorter (3.15 Å) and two longer (3.20 Å) In–In bond lengths.
DOI: 10.17188/1355620
title: Materials Data on MnAg2GeTe4 by Materials Project

description: Ag2MnGeTe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent GeTe4 tetrahedra and corners with eight equivalent AgTe4 tetrahedra. All Mn–Te bond lengths are 2.75 Å. Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra, corners with four equivalent AgTe4 tetrahedra, and corners with four equivalent GeTe4 tetrahedra. All Ag–Te bond lengths are 2.79 Å. Ge4+ is bonded to four equivalent Te2- atoms to form GeTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with eight equivalent AgTe4 tetrahedra. All Ge–Te bond lengths are 2.67 Å. Te2- is bonded to one Mn2+, two equivalent Ag1+, and one Ge4+ atom to form corner-sharing TeMnAg2Ge tetrahedra.
DOI: 10.17188/1355621
title: Materials Data on Ti(VTe2)2 by Materials Project

description: Ti(VTe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with twelve equivalent VTe6 octahedra, edges with two equivalent TiTe6 octahedra, and faces with two equivalent VTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are two shorter (2.79 Å) and four longer (2.84 Å) Ti–Te bond lengths. V2+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with six equivalent VTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of V–Te bond distances ranging from 2.70–2.92 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent V2+ atoms. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three equivalent V2+ atoms.
DOI: 10.17188/1355622
title: Materials Data on ErCu2 by Materials Project

description: ErCu2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve equivalent Cu atoms. There are a spread of Er–Cu bond distances ranging from 2.93–3.08 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.69 Å.
DOI: 10.17188/1355623
title: Materials Data on LaZn2Co by Materials Project

description: LaCoZn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 2-coordinate geometry to four equivalent Co and six equivalent Zn atoms. There are two shorter (2.86 Å) and two longer (3.17 Å) La–Co bond lengths. There are four shorter (3.19 Å) and two longer (3.28 Å) La–Zn bond lengths. Co is bonded in a 10-coordinate geometry to four equivalent La and six equivalent Zn atoms. There are two shorter (2.55 Å) and four longer (2.67 Å) Co–Zn bond lengths. Zn is bonded in a 10-coordinate geometry to three equivalent La, three equivalent Co, and four equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.73 Å.
DOI: 10.17188/1355624
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten equivalent Si atoms. There are a spread of Mg–Si bond distances ranging from 2.90–2.96 Å. Si is bonded in a 9-coordinate geometry to five equivalent Mg and four equivalent Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.55 Å.
DOI: 10.17188/1355625
title: Materials Data on Ti(CrTe2)2 by Materials Project

description: Ti(CrTe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with twelve equivalent CrTe6 octahedra, edges with two equivalent TiTe6 octahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.79 Å) and four longer (2.83 Å) Ti–Te bond lengths. Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with six equivalent CrTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.72–2.84 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent Cr2+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three equivalent Cr2+ atoms.