cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710491
title: Materials Data on ZnCu2(BO3)2 by Materials Project

description: Cu2Zn(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent CuO5 square pyramids, corners with three equivalent ZnO5 square pyramids, and an edgeedge with one ZnO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.89–2.59 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 square pyramids that share corners with two equivalent ZnO5 square pyramids, corners with three equivalent CuO5 square pyramids, and an edgeedge with one CuO5 square pyramid. There are a spread of Zn–O bond distances ranging from 2.06–2.15 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cu2+ and two equivalent Zn2+ atoms to form corner-sharing OZn2Cu2 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+, one Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Cu2+, one Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Zn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one B3+ atom.
DOI: 10.17188/1710493
title: Materials Data on RbCu3P3(O4F3)2 by Materials Project

description: RbCu3P3(O4F3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to eight O2- and two equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.27 Å. Both Rb–F bond lengths are 3.24 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to three O2- and one F1- atom to form distorted CuO3F tetrahedra that share corners with three PO2F2 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.15 Å. The Cu–F bond length is 2.03 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two equivalent O2- and four F1- atoms. Both Cu–O bond lengths are 2.07 Å. There are two shorter (1.90 Å) and two longer (2.62 Å) Cu–F bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share corners with two equivalent CuO3F tetrahedra. There is one shorter (1.48 Å) and one longer (1.51 Å) P–O bond length. There is one shorter (1.56 Å) and one longer (1.58 Å) P–F bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO3F tetrahedra. There is two shorter (1.52 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Cu2+, and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cu2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Cu2+ and one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one P5+ atom.
DOI: 10.17188/1710494
title: Materials Data on In(NF2)3 by Materials Project

description: InNF6N2 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonia molecules and one InNF6 framework. In the InNF6 framework, In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent NF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.14 Å. N1+ is bonded to six equivalent F1- atoms to form NF6 octahedra that share corners with six equivalent InF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–F bond lengths are 1.83 Å. F1- is bonded in a linear geometry to one In3+ and one N1+ atom.
DOI: 10.17188/1710495
title: Materials Data on Pu4Co by Materials Project

description: Pu4Co is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Pu4Co clusters. Pu is bonded in a single-bond geometry to one Co atom. The Pu–Co bond length is 2.44 Å. Co is bonded in a tetrahedral geometry to four equivalent Pu atoms.
DOI: 10.17188/1710496
title: Materials Data on Li4Mn5Ni3O16 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: 10.17188/1710497
title: Materials Data on TlMo2Cl7O2 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: 10.17188/1710498
title: Materials Data on Sr4HfTi3O12 by Materials Project

description: Sr4HfTi3O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent HfO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.90 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four TiO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–O bond distances ranging from 2.00–2.07 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one HfO6 octahedra, corners with five TiO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four TiO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.93 Å) and four longer (2.00 Å) Ti–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Hf4+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Hf4+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1710499
title: Materials Data on Mn3AsN by Materials Project

description: Mn3AsN is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a linear geometry to four equivalent As3- and two equivalent N3- atoms. All Mn–As bond lengths are 2.71 Å. Both Mn–N bond lengths are 1.91 Å. In the second Mn2+ site, Mn2+ is bonded in a linear geometry to four equivalent As3- and two equivalent N3- atoms. All Mn–As bond lengths are 2.70 Å. Both Mn–N bond lengths are 1.92 Å. As3- is bonded to twelve Mn2+ atoms to form AsMn12 cuboctahedra that share corners with twelve equivalent AsMn12 cuboctahedra, faces with six equivalent AsMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. N3- is bonded to six Mn2+ atoms to form NMn6 octahedra that share corners with six equivalent NMn6 octahedra and faces with eight equivalent AsMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1710500
title: Materials Data on NiPC5O2 by Materials Project

description: NiC5PO2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NiC5PO2 clusters. Ni2+ is bonded in a distorted trigonal planar geometry to one C+0.60- and two O2- atoms. The Ni–C bond length is 1.73 Å. There is one shorter (1.97 Å) and one longer (1.98 Å) Ni–O bond length. There are five inequivalent C+0.60- sites. In the first C+0.60- site, C+0.60- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. The C–P bond length is 1.76 Å. In the second C+0.60- site, C+0.60- is bonded in a 2-coordinate geometry to one C+0.60- and one P5+ atom. The C–C bond length is 1.36 Å. The C–P bond length is 1.97 Å. In the third C+0.60- site, C+0.60- is bonded in a 3-coordinate geometry to two C+0.60- and one P5+ atom. The C–C bond length is 1.35 Å. The C–P bond length is 2.00 Å. In the fourth C+0.60- site, C+0.60- is bonded in a 2-coordinate geometry to one C+0.60- and one P5+ atom. The C–P bond length is 2.01 Å. In the fifth C+0.60- site, C+0.60- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. P5+ is bonded in a 4-coordinate geometry to four C+0.60- atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and one C+0.60- atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ni2+ and one C+0.60- atom.
DOI: 10.17188/1710501
title: Materials Data on NiC4 by Materials Project

description: NiC4 crystallizes in the tetragonal P4_2/mmc space group. The structure is two-dimensional and consists of four NiC4 sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded in a square co-planar geometry to four C+0.50- atoms. All Ni–C bond lengths are 1.81 Å. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a distorted linear geometry to one Ni2+ and one C+0.50- atom. The C–C bond length is 1.27 Å. In the second C+0.50- site, C+0.50- is bonded in a distorted linear geometry to one Ni2+ and one C+0.50- atom. The C–C bond length is 1.27 Å.
DOI: 10.17188/1710502
title: Materials Data on ScV(TeO4)2 by Materials Project

description: ScV(TeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ScV(TeO4)2 sheet oriented in the (1, 0, 0) direction. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sc–O bond distances ranging from 2.01–2.22 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of V–O bond distances ranging from 1.65–1.85 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.21 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.95 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+, one V5+, and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Sc3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms.
DOI: 10.17188/1710503
title: Materials Data on Li5Mn2CoO8 by Materials Project

description: Li5Mn2CoO8 is Caswellsilverite-derived 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 O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.05–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are four shorter (2.03 Å) and two longer (2.13 Å) Li–O bond lengths. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are four shorter (1.91 Å) and two longer (2.22 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co2+ atom to form OLi4MnCo octahedra that share corners with six equivalent OLi4MnCo octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co2+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1710504
title: Materials Data on SrLa3Mn4O12 by Materials Project

description: SrLa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.15 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.79 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.79 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.80 Å. There are two inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–O bond distances ranging from 1.98–2.01 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and two Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two equivalent Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn+3.25+ atoms.
DOI: 10.17188/1710507
title: Materials Data on CoHSO4 by Materials Project

description: CoHSO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Co1+ is bonded to two equivalent H1+ and four O2- atoms to form CoH2O4 octahedra that share corners with two equivalent CoH2O4 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. Both Co–H bond lengths are 1.66 Å. There is two shorter (1.94 Å) and two longer (2.03 Å) Co–O bond length. H1+ is bonded in a bent 150 degrees geometry to two equivalent Co1+ atoms. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CoH2O4 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co1+ and one S6+ atom.
DOI: 10.17188/1710508
title: Materials Data on Nd(InCu)6 by Materials Project

description: NdCu6In6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to twelve Cu and eight In atoms. There are four shorter (3.50 Å) and eight longer (3.55 Å) Nd–Cu bond lengths. There are a spread of Nd–In bond distances ranging from 3.11–3.29 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Nd, four Cu, and six In atoms to form a mixture of distorted face, edge, and corner-sharing CuNd2In6Cu4 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.78 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.75–2.83 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Nd, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.76–2.95 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to one Nd, six Cu, and one In atom. The In–In bond length is 2.99 Å. In the second In site, In is bonded in a 10-coordinate geometry to one Nd, six Cu, and three In atoms. There are one shorter (2.88 Å) and two longer (3.13 Å) In–In bond lengths. In the third In site, In is bonded in a 12-coordinate geometry to two equivalent Nd, six Cu, and two equivalent In atoms.
DOI: 10.17188/1710509
title: Materials Data on Ti2CuIr by Materials Project

description: Ti2IrCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2IrCu ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Ir and one Cu atom. The Ti–Ir bond length is 2.19 Å. The Ti–Cu bond length is 2.58 Å. Ir is bonded in a linear geometry to two equivalent Ti atoms. Cu is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1710510
title: Materials Data on DyPa3 by Materials Project

description: Pa3Dy is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pa is bonded to eight equivalent Pa and four equivalent Dy atoms to form PaDy4Pa8 cuboctahedra that share corners with twelve equivalent PaDy4Pa8 cuboctahedra, edges with eight equivalent DyPa12 cuboctahedra, edges with sixteen equivalent PaDy4Pa8 cuboctahedra, faces with four equivalent DyPa12 cuboctahedra, and faces with fourteen equivalent PaDy4Pa8 cuboctahedra. All Pa–Pa bond lengths are 3.33 Å. All Pa–Dy bond lengths are 3.33 Å. Dy is bonded to twelve equivalent Pa atoms to form DyPa12 cuboctahedra that share corners with twelve equivalent DyPa12 cuboctahedra, edges with twenty-four equivalent PaDy4Pa8 cuboctahedra, faces with six equivalent DyPa12 cuboctahedra, and faces with twelve equivalent PaDy4Pa8 cuboctahedra.
DOI: 10.17188/1710511
title: Materials Data on HfInRu2 by Materials Project

description: HfRu2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfRu2In ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Ru atoms. Both Hf–Ru bond lengths are 2.24 Å. Ru is bonded in a linear geometry to one Hf and one In atom. The Ru–In bond length is 2.67 Å. In is bonded in a linear geometry to two equivalent Ru atoms.