cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191414
title: Materials Data on Nb2Co12P7 by Materials Project

description: Nb2Co12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to six equivalent P3- atoms to form distorted NbP6 pentagonal pyramids that share corners with six equivalent CoP5 square pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent CoP5 square pyramids, edges with nine CoP4 tetrahedra, and faces with two equivalent NbP6 pentagonal pyramids. All Nb–P bond lengths are 2.73 Å. In the second Nb2+ site, Nb2+ is bonded to six equivalent P3- atoms to form distorted NbP6 pentagonal pyramids that share corners with six equivalent CoP5 square pyramids, corners with twelve CoP4 tetrahedra, edges with twelve CoP4 tetrahedra, and faces with two equivalent NbP6 pentagonal pyramids. All Nb–P bond lengths are 2.76 Å. There are four inequivalent Co+1.42+ sites. In the first Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four NbP6 pentagonal pyramids, corners with two equivalent CoP5 square pyramids, corners with ten CoP4 tetrahedra, an edgeedge with one NbP6 pentagonal pyramid, edges with four equivalent CoP5 square pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.15–2.22 Å. In the second Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent NbP6 pentagonal pyramids, corners with four equivalent CoP5 square pyramids, corners with ten CoP4 tetrahedra, edges with three NbP6 pentagonal pyramids, an edgeedge with one CoP5 square pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.17–2.27 Å. In the third Co+1.42+ site, Co+1.42+ is bonded to five P3- atoms to form distorted CoP5 square pyramids that share corners with four NbP6 pentagonal pyramids, corners with four equivalent CoP5 square pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one NbP6 pentagonal pyramid, edges with four equivalent CoP5 square pyramids, and edges with seven CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.23–2.51 Å. In the fourth Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent NbP6 pentagonal pyramids, corners with two equivalent CoP5 square pyramids, corners with twelve CoP4 tetrahedra, edges with three NbP6 pentagonal pyramids, edges with two equivalent CoP5 square pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.13–2.32 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to nine Co+1.42+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nb2+ and seven Co+1.42+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nb2+ and seven Co+1.42+ atoms.
DOI: 10.17188/1191415
title: Materials Data on Ge9Pd25 by Materials Project

description: Pd25Ge9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to one Pd and four Ge atoms. The Pd–Pd bond length is 2.84 Å. There are a spread of Pd–Ge bond distances ranging from 2.48–3.05 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to one Pd and three Ge atoms. The Pd–Pd bond length is 2.98 Å. There are a spread of Pd–Ge bond distances ranging from 2.56–2.67 Å. In the third Pd site, Pd is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge atoms. All Pd–Ge bond lengths are 2.55 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Ge atoms. All Pd–Pd bond lengths are 2.88 Å. There are three shorter (2.66 Å) and one longer (2.83 Å) Pd–Ge bond lengths. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to one Pd and four Ge atoms. The Pd–Pd bond length is 2.70 Å. There are three shorter (2.66 Å) and one longer (2.67 Å) Pd–Ge bond lengths. In the sixth Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Pd and six equivalent Ge atoms. All Pd–Pd bond lengths are 2.72 Å. All Pd–Ge bond lengths are 3.18 Å. In the seventh Pd site, Pd is bonded in a 3-coordinate geometry to two Pd and three equivalent Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.50–2.70 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to ten Pd atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to ten Pd atoms.
DOI: 10.17188/1191416
title: Materials Data on TaPO5 by Materials Project

description: TaOPO4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.83–2.22 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 29°. All P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1191417
title: Materials Data on SrLi4N2 by Materials Project

description: Li4SrN2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. There are one shorter (2.12 Å) and two longer (2.14 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.92 Å. Sr2+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Sr–N bond lengths are 2.66 Å. N3- is bonded to five Li1+ and two equivalent Sr2+ atoms to form a mixture of distorted edge and corner-sharing NSr2Li5 pentagonal bipyramids.
DOI: 10.17188/1191418
title: Materials Data on Lu5SbPd2 by Materials Project

description: Lu5Pd2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to three equivalent Pd and two equivalent Sb atoms to form distorted LuSb2Pd3 trigonal bipyramids that share corners with four equivalent LuSb2Pd4 octahedra, corners with twelve equivalent LuSb2Pd3 trigonal bipyramids, edges with seven equivalent LuSb2Pd3 trigonal bipyramids, faces with two equivalent LuSb2Pd4 octahedra, and a faceface with one LuSb2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–63°. There are one shorter (2.94 Å) and two longer (2.95 Å) Lu–Pd bond lengths. Both Lu–Sb bond lengths are 3.20 Å. In the second Lu site, Lu is bonded to four equivalent Pd and two equivalent Sb atoms to form distorted LuSb2Pd4 octahedra that share corners with six equivalent LuSb2Pd4 octahedra, corners with sixteen equivalent LuSb2Pd3 trigonal bipyramids, and faces with eight equivalent LuSb2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–48°. All Lu–Pd bond lengths are 2.93 Å. Both Lu–Sb bond lengths are 3.38 Å. Pd is bonded in a 8-coordinate geometry to eight Lu atoms. Sb is bonded in a 10-coordinate geometry to ten Lu atoms.
DOI: 10.17188/1191419
title: Materials Data on V3Co by Materials Project

description: V3Co crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V and four equivalent Co atoms. Both V–V bond lengths are 2.33 Å. All V–Co bond lengths are 2.60 Å. Co is bonded to twelve equivalent V atoms to form a mixture of edge and face-sharing CoV12 cuboctahedra.
DOI: 10.17188/1191420
title: Materials Data on DyRh3C by Materials Project

description: DyRh3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Rh atoms to form DyRh12 cuboctahedra that share corners with twelve equivalent DyRh12 cuboctahedra, faces with six equivalent DyRh12 cuboctahedra, and faces with eight equivalent CRh6 octahedra. All Dy–Rh bond lengths are 2.96 Å. Rh is bonded to four equivalent Dy and two equivalent C atoms to form a mixture of distorted face, edge, and corner-sharing RhDy4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–C bond lengths are 2.09 Å. C is bonded to six equivalent Rh atoms to form CRh6 octahedra that share corners with six equivalent CRh6 octahedra and faces with eight equivalent DyRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191421
title: Materials Data on NdSb by Materials Project

description: NdSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent Sb3- atoms to form a mixture of edge and corner-sharing NdSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–Sb bond lengths are 3.20 Å. Sb3- is bonded to six equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SbNd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191422
title: Materials Data on GaMo4CS8 by Materials Project

description: Mo4GaCS8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo+4.25+ is bonded in a 3-coordinate geometry to one C4- and six S2- atoms. The Mo–C bond length is 2.70 Å. There are three shorter (2.36 Å) and three longer (2.72 Å) Mo–S bond lengths. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent CMo4S4 tetrahedra. All Ga–S bond lengths are 2.53 Å. C4- is bonded to four equivalent Mo+4.25+ and four equivalent S2- atoms to form distorted CMo4S4 tetrahedra that share corners with four equivalent GaS4 tetrahedra. All C–S bond lengths are 1.88 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.25+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Mo+4.25+, one Ga3+, and one C4- atom.
DOI: 10.17188/1191423
title: Materials Data on RbScAsO4F by Materials Project

description: RbScAsO4F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.33 Å. There are one shorter (2.95 Å) and one longer (3.35 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.31 Å. There are one shorter (2.93 Å) and one longer (3.24 Å) Rb–F bond lengths. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to four O2- and two F1- atoms to form ScO4F2 octahedra that share corners with two equivalent ScO4F2 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sc–O bond distances ranging from 2.03–2.14 Å. There are one shorter (2.12 Å) and one longer (2.15 Å) Sc–F bond lengths. In the second Sc3+ site, Sc3+ is bonded to four O2- and two F1- atoms to form ScO4F2 octahedra that share corners with two equivalent ScO4F2 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. There are one shorter (2.07 Å) and one longer (2.10 Å) Sc–F bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ScO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ScO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sc3+, and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sc3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sc3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sc3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sc3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sc3+, and one As5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two Sc3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two Sc3+ atoms.
DOI: 10.17188/1191424
title: Materials Data on Co4SnSb12 by Materials Project

description: Co4SnSb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Co2+ is bonded to six equivalent Sb1- atoms to form CoSb6 octahedra that share corners with six equivalent CoSb6 octahedra and faces with two equivalent SnSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Co–Sb bond lengths are 2.56 Å. Sn4+ is bonded to twelve equivalent Sb1- atoms to form SnSb12 cuboctahedra that share faces with eight equivalent CoSb6 octahedra. All Sn–Sb bond lengths are 3.38 Å. Sb1- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one Sn4+ atom.
DOI: 10.17188/1191425
title: Materials Data on C11F7 by Materials Project

description: (C)4(CF)7 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ethyne molecules, twenty-eight fluoromethane molecules, and eight methane molecules.
DOI: 10.17188/1191426
title: Materials Data on Li2US3 by Materials Project

description: Li2US3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six LiS6 octahedra, edges with six LiS6 octahedra, and edges with six equivalent US6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.72 Å) and two longer (2.74 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent US6 octahedra, edges with four equivalent US6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.66 Å) and four longer (2.72 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent US6 octahedra, edges with four equivalent US6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Li–S bond distances ranging from 2.69–2.72 Å. U4+ is bonded to six S2- atoms to form US6 octahedra that share corners with six LiS6 octahedra, edges with three equivalent US6 octahedra, and edges with nine LiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.68 Å) and two longer (2.69 Å) U–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent U4+ atoms to form a mixture of edge and corner-sharing SLi4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S2- site, S2- is bonded to four Li1+ and two equivalent U4+ atoms to form a mixture of edge and corner-sharing SLi4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1191427
title: Materials Data on Na2US3 by Materials Project

description: Na2US3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six NaS6 octahedra, edges with six NaS6 octahedra, and edges with six equivalent US6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (2.91 Å) and two longer (2.92 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent US6 octahedra, edges with four equivalent US6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.83 Å) and four longer (3.02 Å) Na–S bond lengths. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent US6 octahedra, edges with four equivalent US6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Na–S bond distances ranging from 2.87–3.04 Å. U4+ is bonded to six S2- atoms to form US6 octahedra that share corners with six NaS6 octahedra, edges with three equivalent US6 octahedra, and edges with nine NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of U–S bond distances ranging from 2.70–2.72 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+ and two equivalent U4+ atoms to form a mixture of edge and corner-sharing SNa4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second S2- site, S2- is bonded to four Na1+ and two equivalent U4+ atoms to form a mixture of edge and corner-sharing SNa4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.
DOI: 10.17188/1191428
title: Materials Data on Sr2YIrO6 by Materials Project

description: Sr2YIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.92 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are two shorter (2.23 Å) and four longer (2.24 Å) Y–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. All Ir–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Y3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Y3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Y3+, and one Ir5+ atom.
DOI: 10.17188/1191429
title: Materials Data on Ba2YIrO6 by Materials Project

description: Ba2YIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.00 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Y–O bond lengths are 2.24 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ir–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Ir5+ atom.
DOI: 10.17188/1191430
title: Materials Data on Ba2LaIrO6 by Materials Project

description: Ba2LaIrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.33 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are four shorter (2.35 Å) and two longer (2.36 Å) La–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. All Ir–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one La3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one La3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one La3+, and one Ir5+ atom.
DOI: 10.17188/1191431
title: Materials Data on TiCr2 by Materials Project

description: TiCr2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ti and twelve Cr atoms. There are three shorter (2.97 Å) and one longer (2.98 Å) Ti–Ti bond lengths. There are three shorter (2.81 Å) and nine longer (2.86 Å) Ti–Cr bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Ti and six equivalent Cr atoms to form a mixture of edge, corner, and face-sharing CrTi6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.44 Å. In the second Cr site, Cr is bonded to six equivalent Ti and six Cr atoms to form a mixture of edge, corner, and face-sharing CrTi6Cr6 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.49 Å) Cr–Cr bond lengths.