cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1355319
title: Materials Data on Cs2PuO4 by Materials Project

description: Cs2PuO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.36 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 (2.20 Å) Pu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Pu6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent Cs1+ and one Pu6+ atom.
DOI: 10.17188/1355320
title: Materials Data on Tb2Mo2C3 by Materials Project

description: Tb2Mo2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with two equivalent TbC5 square pyramids, corners with seven equivalent MoC4 tetrahedra, edges with five equivalent TbC5 square pyramids, and edges with three equivalent MoC4 tetrahedra. There are a spread of Tb–C bond distances ranging from 2.45–2.57 Å. Mo3+ is bonded to four C4- atoms to form distorted MoC4 tetrahedra that share corners with seven equivalent TbC5 square pyramids, corners with three equivalent MoC4 tetrahedra, edges with three equivalent TbC5 square pyramids, and edges with two equivalent MoC4 tetrahedra. There are a spread of Mo–C bond distances ranging from 2.07–2.16 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Tb3+ and three equivalent Mo3+ atoms to form CTb3Mo3 octahedra that share corners with three equivalent CTb4Mo2 octahedra and edges with nine CTb3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 11–29°. In the second C4- site, C4- is bonded to four equivalent Tb3+ and two equivalent Mo3+ atoms to form a mixture of edge and corner-sharing CTb4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 11–29°.
DOI: 10.17188/1355321
title: Materials Data on Cu2SnHgS4 by Materials Project

description: Cu2HgSnS4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent HgS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. Hg2+ is bonded to four equivalent S2- atoms to form HgS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Hg–S bond lengths are 2.59 Å. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Sn–S bond lengths are 2.47 Å. S2- is bonded to two equivalent Cu1+, one Hg2+, and one Sn4+ atom to form corner-sharing SCu2SnHg tetrahedra.
DOI: 10.17188/1355322
title: Materials Data on CeCo2B2C by Materials Project

description: CeCo2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Ce–C bond lengths are 2.57 Å. Co2+ is bonded to four equivalent B3- atoms to form distorted CoB4 tetrahedra that share corners with four equivalent CCe4B2 octahedra, corners with four equivalent CoB4 tetrahedra, and edges with four equivalent CoB4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. All Co–B bond lengths are 2.06 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Co2+ and one C2- atom. The B–C bond length is 1.52 Å. C2- is bonded to four equivalent Ce4+ and two equivalent B3- atoms to form distorted CCe4B2 octahedra that share corners with four equivalent CCe4B2 octahedra, corners with eight equivalent CoB4 tetrahedra, and edges with four equivalent CCe4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1355323
title: Materials Data on Sc3NiC4 by Materials Project

description: Sc3NiC4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to six equivalent C2- atoms. There are two shorter (2.36 Å) and four longer (2.38 Å) Sc–C bond lengths. In the second Sc2+ site, Sc2+ is bonded to eight equivalent C2- atoms to form face-sharing ScC8 hexagonal bipyramids. All Sc–C bond lengths are 2.39 Å. Ni2+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Ni–C bond lengths are 2.08 Å. C2- is bonded in a 7-coordinate geometry to five Sc2+, one Ni2+, and one C2- atom. The C–C bond length is 1.45 Å.
DOI: 10.17188/1355324
title: Materials Data on TmTe3 by Materials Project

description: TmTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two TmTe3 sheets oriented in the (0, 1, 0) direction. Tm3+ is bonded in a 7-coordinate geometry to seven Te1- atoms. There are a spread of Tm–Te bond distances ranging from 3.05–3.44 Å. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 4-coordinate geometry to six equivalent Tm3+ atoms. In the second Te1- site, Te1- is bonded in a distorted single-bond geometry to one Tm3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.11 Å. In the third Te1- site, Te1- is bonded in a 4-coordinate geometry to four equivalent Te1- atoms.
DOI: 10.17188/1355325
title: Materials Data on Te4Rh3 by Materials Project

description: Rh3Te4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six Te atoms to form a mixture of distorted edge, face, and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are four shorter (2.71 Å) and two longer (2.77 Å) Rh–Te bond lengths. In the second Rh site, Rh is bonded to six Te atoms to form a mixture of distorted edge, face, and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Rh–Te bond distances ranging from 2.64–2.78 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Rh atoms. In the second Te site, Te is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing TeRh4 trigonal pyramids.
DOI: 10.17188/1355326
title: Materials Data on TmGa5Co by Materials Project

description: TmCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve Ga atoms to form TmGa12 cuboctahedra that share corners with four equivalent TmGa12 cuboctahedra, faces with four equivalent TmGa12 cuboctahedra, and faces with four equivalent GaTm4Ga8 cuboctahedra. There are eight shorter (2.97 Å) and four longer (2.98 Å) Tm–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.98 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven Ga atoms. Both Ga–Ga bond lengths are 2.97 Å. In the third Ga site, Ga is bonded to four equivalent Tm and eight Ga atoms to form distorted GaTm4Ga8 cuboctahedra that share corners with four equivalent GaTm4Ga8 cuboctahedra, faces with four equivalent TmGa12 cuboctahedra, and faces with four equivalent GaTm4Ga8 cuboctahedra.
DOI: 10.17188/1355327
title: Materials Data on Na2Ti2As2O by Materials Project

description: Na2Ti2As2O is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to five equivalent As3- and one O2- atom. There are four shorter (3.05 Å) and one longer (3.10 Å) Na–As bond lengths. The Na–O bond length is 2.82 Å. Ti3+ is bonded in a distorted linear geometry to four equivalent As3- and two equivalent O2- atoms. All Ti–As bond lengths are 2.73 Å. Both Ti–O bond lengths are 2.03 Å. As3- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Ti3+ atoms. O2- is bonded to two equivalent Na1+ and four equivalent Ti3+ atoms to form distorted corner-sharing ONa2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1355328
title: Materials Data on GdAlGe by Materials Project

description: GdAlGe crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Gd is bonded to six equivalent Al and six equivalent Ge atoms to form a mixture of edge and face-sharing GdAl6Ge6 cuboctahedra. There are four shorter (3.21 Å) and two longer (3.22 Å) Gd–Al bond lengths. There are four shorter (3.20 Å) and two longer (3.25 Å) Gd–Ge bond lengths. Al is bonded in a distorted trigonal planar geometry to six equivalent Gd and three equivalent Ge atoms. There are one shorter (2.43 Å) and two longer (2.44 Å) Al–Ge bond lengths. Ge is bonded in a distorted trigonal planar geometry to six equivalent Gd and three equivalent Al atoms.
DOI: 10.17188/1355329
title: Materials Data on Cs2MnCl4 by Materials Project

description: Cs2MnCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.57–3.70 Å. Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.51 Å) and four longer (2.61 Å) Mn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Cs1+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Mn2+ atom to form distorted ClCs5Mn octahedra that share corners with seventeen ClCs4Mn2 octahedra, edges with eight equivalent ClCs5Mn octahedra, and faces with four equivalent ClCs4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.
DOI: 10.17188/1355330
title: Materials Data on Tb2Re2Si2C by Materials Project

description: Tb2Re2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Tb–Si bond distances ranging from 3.04–3.15 Å. Both Tb–C bond lengths are 2.65 Å. Re3+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.46 Å) and one longer (2.48 Å) Re–Si bond lengths. The Re–C bond length is 1.95 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Tb3+, three equivalent Re3+, and one Si4- atom. The Si–Si bond length is 2.57 Å. C4- is bonded to four equivalent Tb3+ and two equivalent Re3+ atoms to form edge-sharing CTb4Re2 octahedra.
DOI: 10.17188/1355331
title: Materials Data on ErNi4Au by Materials Project

description: ErNi4Au is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to twelve equivalent Ni and four equivalent Au atoms. All Er–Ni bond lengths are 2.88 Å. All Er–Au bond lengths are 3.01 Å. Ni is bonded to three equivalent Er, six equivalent Ni, and three equivalent Au atoms to form a mixture of corner, edge, and face-sharing NiEr3Ni6Au3 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.47 Å) Ni–Ni bond lengths. All Ni–Au bond lengths are 2.88 Å. Au is bonded in a 4-coordinate geometry to four equivalent Er and twelve equivalent Ni atoms.
DOI: 10.17188/1355332
title: Materials Data on Rb2PdCl4 by Materials Project

description: Rb2PdCl4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Rb–Cl bond lengths are 3.44 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Pd–Cl bond lengths are 2.34 Å. Cl1- is bonded to four equivalent Rb1+ and one Pd2+ atom to form a mixture of distorted corner, edge, and face-sharing ClRb4Pd square pyramids.
DOI: 10.17188/1355333
title: Materials Data on TiCuF6 by Materials Project

description: CuTiF6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CuTiF6 ribbon oriented in the (1, 1, 1) direction. Ti4+ is bonded in a linear geometry to two equivalent F1- atoms. Both Ti–F bond lengths are 1.10 Å. Cu2+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.91–2.67 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Cu2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cu2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ and one Cu2+ atom.
DOI: 10.17188/1355334
title: Materials Data on FeCoSn by Materials Project

description: FeCoSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded in a 8-coordinate geometry to two equivalent Fe, six equivalent Co, and six equivalent Sn atoms. Both Fe–Fe bond lengths are 2.60 Å. All Fe–Co bond lengths are 2.80 Å. All Fe–Sn bond lengths are 2.80 Å. Co is bonded in a 5-coordinate geometry to six equivalent Fe and five equivalent Sn atoms. There are three shorter (2.48 Å) and two longer (2.60 Å) Co–Sn bond lengths. Sn is bonded in a 11-coordinate geometry to six equivalent Fe and five equivalent Co atoms.
DOI: 10.17188/1355335
title: Materials Data on Ho(TiGa2)2 by Materials Project

description: Ho(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.89 Å) and eight longer (3.32 Å) Ho–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.73 Å. All Ti–Ga bond lengths are 2.80 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. There are two shorter (2.67 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. There are two shorter (2.67 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.91 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.91 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.67 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.67 Å. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. In the eighth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms.
DOI: 10.17188/1355336
title: Materials Data on SmAl2Ni by Materials Project

description: SmNiAl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent Al atoms. There are one shorter (2.93 Å) and two longer (3.18 Å) Sm–Ni bond lengths. There are a spread of Sm–Al bond distances ranging from 3.17–3.42 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Al atoms. There are two shorter (2.47 Å) and four longer (2.50 Å) Ni–Al bond lengths. Al is bonded in a 3-coordinate geometry to five equivalent Sm and three equivalent Ni atoms.
DOI: 10.17188/1355337
title: Materials Data on YbCl3 by Materials Project

description: YbCl3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two YbCl3 sheets oriented in the (0, 1, 0) direction. Yb3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.75–2.94 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Yb3+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Yb3+ atoms.
DOI: 10.17188/1355338
title: Materials Data on CeSi2Ru by Materials Project

description: CeRuSi2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Ce–Si bond distances ranging from 3.00–3.24 Å. Ru5+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.35–2.42 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 1-coordinate geometry to six equivalent Ce3+, one Ru5+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.49 Å. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to three equivalent Ce3+, four equivalent Ru5+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.54 Å.
DOI: 10.17188/1355339
title: Materials Data on CdIBr by Materials Project

description: CdIBr is trigonal omega-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of six CdIBr sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to three equivalent I1- and three equivalent Br1- atoms to form edge-sharing CdI3Br3 octahedra. All Cd–I bond lengths are 3.00 Å. All Cd–Br bond lengths are 2.87 Å. I1- is bonded in a 3-coordinate geometry to three equivalent Cd2+ atoms. Br1- is bonded in a 3-coordinate geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1355340
title: Materials Data on Ce3Pd5 by Materials Project

description: Pd5Ce3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to ten Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.96–3.54 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to six equivalent Ce and four Pd atoms. There are two shorter (2.83 Å) and two longer (2.87 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Ce and three equivalent Pd atoms.
DOI: 10.17188/1355341
title: Materials Data on Hf(VGa2)2 by Materials Project

description: HfV2Ga4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.76 Å) and eight longer (3.16 Å) Hf–Ga bond lengths. V is bonded in a 10-coordinate geometry to two equivalent V and eight Ga atoms. Both V–V bond lengths are 2.59 Å. All V–Ga bond lengths are 2.67 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Hf, four equivalent V, and four Ga atoms. There are two shorter (2.56 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Hf, four equivalent V, and four Ga atoms. The Ga–Ga bond length is 2.56 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Hf, four equivalent V, and four Ga atoms. The Ga–Ga bond length is 2.56 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Hf, four equivalent V, and four Ga atoms. There are two shorter (2.56 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Hf, four equivalent V, and four Ga atoms. There are one shorter (2.56 Å) and two longer (2.76 Å) Ga–Ga bond lengths.
DOI: 10.17188/1355342
title: Materials Data on UB2Rh2C by Materials Project

description: URh2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U4+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All U–C bond lengths are 2.68 Å. Rh3+ is bonded to four equivalent B3- atoms to form a mixture of edge and corner-sharing RhB4 tetrahedra. All Rh–B bond lengths are 2.18 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Rh3+ and one C4- atom. The B–C bond length is 1.51 Å. C4- is bonded in a distorted linear geometry to four equivalent U4+ and two equivalent B3- atoms.
DOI: 10.17188/1355343
title: Materials Data on Ti2InN by Materials Project

description: Ti2InN is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent In and three equivalent N atoms. All Ti–In bond lengths are 3.00 Å. All Ti–N bond lengths are 2.10 Å. In is bonded to six equivalent Ti and six equivalent In atoms to form distorted InTi6In6 cuboctahedra that share corners with six equivalent InTi6In6 cuboctahedra, corners with six equivalent NTi6 octahedra, edges with six equivalent InTi6In6 cuboctahedra, edges with six equivalent NTi6 octahedra, and faces with six equivalent InTi6In6 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. All In–In bond lengths are 3.11 Å. N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent InTi6In6 cuboctahedra, edges with six equivalent InTi6In6 cuboctahedra, and edges with six equivalent NTi6 octahedra.
DOI: 10.17188/1355344
title: Materials Data on LaAs2Au by Materials Project

description: LaAuAs2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.09 Å) and four longer (3.21 Å) La–As bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.09 Å) and four longer (3.21 Å) La–As bond lengths. Au3+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing AuAs4 tetrahedra. All Au–As bond lengths are 2.77 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Au3+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Au3+ atoms. In the third As3- site, As3- is bonded in a distorted body-centered cubic geometry to four equivalent La3+ and four equivalent As3- atoms. All As–As bond lengths are 2.94 Å. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent As3- atoms. In the fifth As3- site, As3- is bonded in a distorted body-centered cubic geometry to four equivalent La3+ and four equivalent As3- atoms. All As–As bond lengths are 2.94 Å. In the sixth As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent As3- atoms.