cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709624
title: Materials Data on HfTa3C4 by Materials Project

description: HfTa3C4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent C4- atoms to form HfC6 octahedra that share corners with twelve equivalent TaC6 octahedra, edges with six equivalent HfC6 octahedra, and faces with two equivalent TaC6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Hf–C bond lengths are 2.36 Å. There are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six equivalent C4- atoms to form a mixture of corner, edge, and face-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ta–C bond lengths are 2.28 Å. In the second Ta4+ site, Ta4+ is bonded to six C4- atoms to form TaC6 octahedra that share corners with six equivalent HfC6 octahedra, corners with six equivalent TaC6 octahedra, edges with six equivalent TaC6 octahedra, a faceface with one HfC6 octahedra, and a faceface with one TaC6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.27 Å) and three longer (2.31 Å) Ta–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Hf4+ and three equivalent Ta4+ atoms to form a mixture of distorted corner and edge-sharing CHf3Ta3 pentagonal pyramids. In the second C4- site, C4- is bonded to six Ta4+ atoms to form a mixture of distorted corner and edge-sharing CTa6 pentagonal pyramids.
DOI: 10.17188/1709625
title: Materials Data on K2RbBi by Materials Project

description: RbK2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight equivalent K and six equivalent Bi atoms. All Rb–K bond lengths are 3.82 Å. All Rb–Bi bond lengths are 4.41 Å. K is bonded to four equivalent Rb and four equivalent Bi atoms to form a mixture of distorted face, edge, and corner-sharing KRb4Bi4 tetrahedra. All K–Bi bond lengths are 3.82 Å. Bi is bonded in a body-centered cubic geometry to six equivalent Rb and eight equivalent K atoms.
DOI: 10.17188/1709626
title: Materials Data on K2RbInCl6 by Materials Project

description: (K)2RbInCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one RbInCl6 framework. In the RbInCl6 framework, Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent InCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.08 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent RbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.54 Å. Cl1- is bonded in a linear geometry to one Rb1+ and one In3+ atom.
DOI: 10.17188/1709627
title: Materials Data on LiNiBO3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1709628
title: Materials Data on UCo3 by Materials Project

description: UCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of U–Co bond distances ranging from 2.78–3.01 Å. In the second U site, U is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.77 Å) and twelve longer (3.14 Å) U–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five U and seven Co atoms to form a mixture of distorted corner, edge, and face-sharing CoU5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.46 Å. In the second Co site, Co is bonded to three equivalent U and nine Co atoms to form distorted CoU3Co9 cuboctahedra that share corners with eighteen CoU5Co7 cuboctahedra, edges with six equivalent CoU3Co9 cuboctahedra, and faces with twenty-two CoU5Co7 cuboctahedra. All Co–Co bond lengths are 2.77 Å. In the third Co site, Co is bonded to six equivalent U and six equivalent Co atoms to form CoU6Co6 cuboctahedra that share corners with eighteen CoU5Co7 cuboctahedra, edges with six equivalent CoU6Co6 cuboctahedra, and faces with twenty CoU5Co7 cuboctahedra.
DOI: 10.17188/1709629
title: Materials Data on Gd2Be2SiO7 by Materials Project

description: Be2Gd2SiO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.72 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.67 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Be2+ and two equivalent Gd3+ atoms. In the second O2- site, O2- is bonded to one Be2+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing OGd3Be tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Gd3+, and one Si4+ atom.
DOI: 10.17188/1709631
title: Materials Data on NiSnH12(OF)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1709632
title: Materials Data on H6CNCl by Materials Project

description: CH3NH3Cl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four methylammonium molecules.
DOI: 10.17188/1709633
title: Materials Data on Cs2Mg(SeO7)2 by Materials Project

description: Cs2Mg(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.70 Å. Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.18 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.72 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mg atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to one Cs and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to three equivalent Cs and one Se atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and one Mg atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Cs and one Mg atom.
DOI: 10.17188/1709634
title: Materials Data on La4Nb(CoO4)3 by Materials Project

description: La4Nb(CoO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 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 O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.98 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.92 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Nb–O bond distances ranging from 2.01–2.03 Å. There are three inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Co–O bond distances ranging from 2.06–2.17 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Co–O bond distances ranging from 2.08–2.17 Å. In the third Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Co–O bond distances ranging from 1.99–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+, one Nb5+, and one Co+2.33+ atom to form distorted corner-sharing OLa2NbCo tetrahedra. In the second O2- site, O2- is bonded to two La3+ and two Co+2.33+ atoms to form distorted corner-sharing OLa2Co2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Nb5+, and one Co+2.33+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Nb5+, and one Co+2.33+ atom.
DOI: 10.17188/1709635
title: Materials Data on Ho3B7W by Materials Project

description: Ho3WB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Ho–B bond distances ranging from 2.65–2.73 Å. In the second Ho3+ site, Ho3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Ho–B bond distances ranging from 2.64–3.37 Å. W6+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of W–B bond distances ranging from 2.33–2.38 Å. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to six Ho3+ and three B+2.14- atoms. There is one shorter (1.83 Å) and two longer (1.97 Å) B–B bond length. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent W6+, and three B+2.14- atoms. There is one shorter (1.91 Å) and one longer (1.95 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent W6+, and three B+2.14- atoms. There is one shorter (1.82 Å) and one longer (1.84 Å) B–B bond length. In the fourth B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to five Ho3+, two equivalent W6+, and two equivalent B+2.14- atoms.
DOI: 10.17188/1709636
title: Materials Data on IrS2Cl3O7 by Materials Project

description: IrSO4Cl3SO3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two sulfur trioxide molecules and two IrSO4Cl3 clusters. In each IrSO4Cl3 cluster, Ir5+ is bonded to two O2- and three Cl1- atoms to form distorted IrCl3O2 trigonal bipyramids that share an edgeedge with one SO4 tetrahedra. There are one shorter (1.94 Å) and one longer (2.06 Å) Ir–O bond lengths. There are one shorter (2.23 Å) and two longer (2.25 Å) Ir–Cl bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share an edgeedge with one IrCl3O2 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ir5+ and one S6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ir5+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom.
DOI: 10.17188/1709637
title: Materials Data on LiMn3(BO3)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1709638
title: Materials Data on KH2OsBr4N by Materials Project

description: (KOsNHBr4)2H2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of four hydrogen molecules and two KOsNHBr4 sheets oriented in the (0, 1, 0) direction. In each KOsNHBr4 sheet, K1+ is bonded in a 7-coordinate geometry to one N3- and six Br1- atoms. The K–N bond length is 3.31 Å. There are a spread of K–Br bond distances ranging from 3.43–3.46 Å. Os4+ is bonded in a distorted single-bond geometry to one N3-, one H1+, and four Br1- atoms. The Os–N bond length is 1.67 Å. The Os–H bond length is 1.99 Å. There are two shorter (2.50 Å) and two longer (2.51 Å) Os–Br bond lengths. N3- is bonded in a distorted single-bond geometry to one K1+, one Os4+, and two equivalent Br1- atoms. Both N–Br bond lengths are 3.28 Å. H1+ is bonded in a single-bond geometry to one Os4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Os4+, and one N3- atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to one K1+ and one Os4+ atom.
DOI: 10.17188/1709639
title: Materials Data on CsCrCuF6 by Materials Project

description: CsCrCuF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent CrF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Cs–F bond distances ranging from 3.16–3.36 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 39–70°. There is four shorter (1.94 Å) and two longer (1.97 Å) Cr–F bond length. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent CrF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are two shorter (1.96 Å) and four longer (2.07 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cr3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cr3+, and one Cu2+ atom.
DOI: 10.17188/1709640
title: Materials Data on Li8Mn13Cr3O32 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1709641
title: Materials Data on Na5MnO5 by Materials Project

description: Na5MnO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO5 square pyramids, corners with two equivalent MnO5 trigonal bipyramids, corners with four equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO5 square pyramid, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.26–2.44 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, corners with three equivalent MnO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, edges with two equivalent NaO5 square pyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.25–2.60 Å. In the third Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share a cornercorner with one MnO5 trigonal bipyramid, corners with two equivalent NaO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, edges with two equivalent MnO5 trigonal bipyramids, edges with four equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.24–2.61 Å. Mn is bonded to five O atoms to form MnO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, corners with six equivalent NaO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, edges with two equivalent NaO5 square pyramids, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.78–1.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four Na and one Mn atom. In the second O site, O is bonded to five Na and one Mn atom to form a mixture of distorted edge and corner-sharing ONa5Mn octahedra. The corner-sharing octahedra tilt angles range from 6–29°. In the third O site, O is bonded in a 6-coordinate geometry to five Na and one Mn atom.
DOI: 10.17188/1709644
title: Materials Data on Sr2ErUO6 by Materials Project

description: Sr2UErO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent ErO6 octahedra. All Sr–O bond lengths are 3.06 Å. U5+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.13 Å. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–O bond lengths are 2.19 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one U5+, and one Er3+ atom.
DOI: 10.17188/1709645
title: Materials Data on TePb by Materials Project

description: PbTe crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Pb–Te bond distances ranging from 3.07–3.94 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Pb–Te bond distances ranging from 3.04–3.89 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Pb–Te bond distances ranging from 3.06–3.79 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Pb–Te bond distances ranging from 3.02–3.43 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Pb–Te bond distances ranging from 3.02–3.41 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Pb–Te bond distances ranging from 3.02–3.42 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Pb–Te bond distances ranging from 3.03–3.43 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Pb–Te bond distances ranging from 3.02–3.41 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to six Te2- atoms. There are a spread of Pb–Te bond distances ranging from 3.03–3.91 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Pb–Te bond distances ranging from 3.03–3.84 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to six Pb2+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to six Pb2+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to six Pb2+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to six Pb2+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the tenth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Pb2+ atoms.
DOI: 10.17188/1709647
title: Materials Data on Rb3InBr6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1709648
title: Materials Data on Tm3(AlNi3)2 by Materials Project

description: Tm3(Ni3Al)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Al atoms. There are four shorter (2.77 Å) and four longer (2.98 Å) Tm–Ni bond lengths. All Tm–Al bond lengths are 3.16 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Tm, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Al bond lengths are 2.45 Å. Al is bonded in a distorted hexagonal planar geometry to six equivalent Tm and six equivalent Ni atoms.