cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1279328
title: Materials Data on HoH3 by Materials Project

description: HoH3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ho3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Ho–H bond distances ranging from 2.11–2.47 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Ho3+ atoms. In the second H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Ho3+ atoms. In the third H1- site, H1- is bonded to four equivalent Ho3+ atoms to form a mixture of distorted edge, face, and corner-sharing HHo4 tetrahedra.
DOI: 10.17188/1279329
title: Materials Data on ZrNCl by Materials Project

description: ZrNCl crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two ZrNCl sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 3-coordinate geometry to three equivalent N3- and three equivalent Cl1- atoms. All Zr–N bond lengths are 2.09 Å. All Zr–Cl bond lengths are 2.74 Å. N3- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.
DOI: 10.17188/1279330
title: Materials Data on YbH2 by Materials Project

description: YbH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Yb–H bond distances ranging from 2.19–2.56 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Yb2+ atoms to form HYb6 octahedra that share corners with twelve equivalent HYb6 octahedra, corners with twelve equivalent HYb5 trigonal bipyramids, edges with six equivalent HYb6 octahedra, faces with two equivalent HYb6 octahedra, and faces with six equivalent HYb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–52°. In the second H1- site, H1- is bonded to five equivalent Yb2+ atoms to form HYb5 trigonal bipyramids that share corners with twelve equivalent HYb6 octahedra, corners with eight equivalent HYb5 trigonal bipyramids, edges with six equivalent HYb5 trigonal bipyramids, and faces with six equivalent HYb6 octahedra. The corner-sharing octahedra tilt angles range from 29–60°.
DOI: 10.17188/1279331
title: Materials Data on LiHF2 by Materials Project

description: LiHF2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to two equivalent H1+ and six equivalent F1- atoms to form a mixture of distorted corner and edge-sharing LiH2F6 hexagonal bipyramids. Both Li–H bond lengths are 1.69 Å. There are two shorter (1.79 Å) and four longer (2.29 Å) Li–F bond lengths. H1+ is bonded in a distorted linear geometry to two equivalent Li1+ and two equivalent F1- atoms. Both H–F bond lengths are 1.14 Å. F1- is bonded in a distorted single-bond geometry to three equivalent Li1+ and one H1+ atom.
DOI: 10.17188/1279332
title: Materials Data on NaPH3NO3 by Materials Project

description: NaPNH3O3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent PNO3 tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.44 Å. P5+ is bonded to one N3- and three equivalent O2- atoms to form PNO3 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. The P–N bond length is 1.81 Å. All P–O bond lengths are 1.53 Å. N3- is bonded in a distorted tetrahedral geometry to one P5+ and three equivalent H1+ atoms. All N–H bond lengths are 1.05 Å. H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one P5+ atom.
DOI: 10.17188/1279333
title: Materials Data on NaH4CNO2 by Materials Project

description: Na(H2O)2CN crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen cyanide molecules and two Na(H2O)2 clusters. In each Na(H2O)2 cluster, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.50 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms.
DOI: 10.17188/1279334
title: Materials Data on Mn5Ge2 by Materials Project

description: Mn5Ge2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to two Mn and four Ge atoms. There are one shorter (2.58 Å) and one longer (2.65 Å) Mn–Mn bond lengths. All Mn–Ge bond lengths are 2.53 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to two Mn and four Ge atoms. Both Mn–Mn bond lengths are 2.51 Å. There are a spread of Mn–Ge bond distances ranging from 2.56–2.66 Å. In the third Mn site, Mn is bonded in a 4-coordinate geometry to two Mn and four Ge atoms. There are one shorter (2.58 Å) and one longer (2.65 Å) Mn–Mn bond lengths. There are one shorter (2.52 Å) and three longer (2.53 Å) Mn–Ge bond lengths. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to two Mn and four Ge atoms. There are one shorter (2.54 Å) and one longer (2.64 Å) Mn–Mn bond lengths. There are two shorter (2.53 Å) and two longer (2.56 Å) Mn–Ge bond lengths. In the fifth Mn site, Mn is bonded to eight Mn and four Ge atoms to form a mixture of distorted face and corner-sharing MnMn8Ge4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.51–2.66 Å. There are a spread of Mn–Ge bond distances ranging from 2.52–2.55 Å. In the sixth Mn site, Mn is bonded in a 4-coordinate geometry to two Mn and four Ge atoms. The Mn–Mn bond length is 2.51 Å. There are a spread of Mn–Ge bond distances ranging from 2.55–2.66 Å. In the seventh Mn site, Mn is bonded in a 4-coordinate geometry to two Mn and four Ge atoms. The Mn–Mn bond length is 2.52 Å. There are a spread of Mn–Ge bond distances ranging from 2.56–2.65 Å. In the eighth Mn site, Mn is bonded in a 4-coordinate geometry to six Mn and four Ge atoms. There are one shorter (2.50 Å) and one longer (2.55 Å) Mn–Mn bond lengths. There are a spread of Mn–Ge bond distances ranging from 2.55–2.66 Å. In the ninth Mn site, Mn is bonded to eight Mn and four Ge atoms to form a mixture of distorted face and corner-sharing MnMn8Ge4 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.55 Å) Mn–Ge bond lengths. In the tenth Mn site, Mn is bonded in a 4-coordinate geometry to two Mn and four Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.52–2.57 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Mn atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to ten Mn atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to ten Mn atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to ten Mn atoms.
DOI: 10.17188/1279336
title: Materials Data on Zr5(In2Rh)2 by Materials Project

description: Zr5(RhIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Zr–Rh bond lengths are 2.71 Å. There are a spread of Zr–In bond distances ranging from 3.11–3.16 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four Rh and six In atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Zr–Rh bond lengths. There are a spread of Zr–In bond distances ranging from 3.15–3.26 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to eight In atoms. There are four shorter (3.11 Å) and four longer (3.19 Å) Zr–In bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six Zr and three In atoms. Both Rh–Zr bond lengths are 2.71 Å. There are a spread of Rh–In bond distances ranging from 2.89–3.08 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Zr and three In atoms. There are a spread of Rh–Zr bond distances ranging from 2.71–2.85 Å. There are a spread of Rh–In bond distances ranging from 2.89–3.08 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to six Zr and three In atoms. There are a spread of Rh–In bond distances ranging from 2.89–3.08 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Zr, one Rh, and one In atom. The In–In bond length is 3.14 Å. In the second In site, In is bonded in a 1-coordinate geometry to eight Zr, two Rh, and three In atoms. Both In–Zr bond lengths are 3.19 Å. Both In–In bond lengths are 3.42 Å. In the third In site, In is bonded in a 1-coordinate geometry to eight Zr, two Rh, and three In atoms. There are a spread of In–Zr bond distances ranging from 3.13–3.26 Å. The In–Rh bond length is 2.89 Å. There are one shorter (3.14 Å) and two longer (3.42 Å) In–In bond lengths. In the fourth In site, In is bonded in a 1-coordinate geometry to eight Zr, two Rh, and three In atoms. Both In–Zr bond lengths are 3.13 Å. There are one shorter (3.14 Å) and two longer (3.42 Å) In–In bond lengths.
DOI: 10.17188/1279337
title: Materials Data on ScMo3O8 by Materials Project

description: ScMo3O8 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sc2+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with twelve MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Sc–O bond distances ranging from 2.15–2.27 Å. There are three inequivalent Mo+4.67+ sites. In the first Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent ScO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Mo–O bond distances ranging from 1.93–2.06 Å. In the second Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent ScO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mo–O bond distances ranging from 2.05–2.13 Å. In the third Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent ScO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mo–O bond distances ranging from 2.06–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms.
DOI: 10.17188/1279338
title: Materials Data on LiAlSiO4 by Materials Project

description: LiAlSiO4 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.04 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1279339
title: Materials Data on ZnH8(N2Cl)2 by Materials Project

description: ZnH8(N2Cl)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two ZnH8(N2Cl)2 clusters. Zn2+ is bonded in an octahedral geometry to four equivalent N2- and two equivalent Cl1- atoms. All Zn–N bond lengths are 2.20 Å. Both Zn–Cl bond lengths are 2.57 Å. N2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. Cl1- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1279340
title: Materials Data on InHO2 by Materials Project

description: InOOH crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. In3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are four shorter (2.21 Å) and two longer (2.23 Å) In–O bond lengths. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. O2- is bonded in a distorted single-bond geometry to three equivalent In3+ and one H1+ atom.
DOI: 10.17188/1279341
title: Materials Data on Cs3CeF6 by Materials Project

description: Cs3CeF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent CeF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.84 Å. In the second Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent CeF6 octahedra. All Cs–F bond lengths are 3.65 Å. Ce3+ is bonded to six equivalent F1- atoms to form CeF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–F bond lengths are 2.31 Å. F1- is bonded in a distorted linear geometry to five Cs1+ and one Ce3+ atom.
DOI: 10.17188/1279342
title: Materials Data on MgPHO9 by Materials Project

description: MgO6HPO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one phosphonic acid molecule and one MgO6 framework. In the MgO6 framework, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.21–2.28 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom.
DOI: 10.17188/1279343
title: Materials Data on ReH8(NCl3)2 by Materials Project

description: ReCl6(NH4)2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonium molecules and four hexachlororhenium molecules.
DOI: 10.17188/1279344
title: Materials Data on H4N2O3 by Materials Project

description: NH4NO3 is Tetraauricupride structured and crystallizes in the tetragonal P-42_1m space group. The structure is zero-dimensional and consists of two ammonium molecules and two nitric acid molecules.
DOI: 10.17188/1279345
title: Materials Data on CaP(H2O3)2 by Materials Project

description: CaP(H2O3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CaP(H2O3)2 sheets oriented in the (0, 1, 0) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.67 Å. P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.55 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom.
DOI: 10.17188/1279346
title: Materials Data on CuH4(OF)2 by Materials Project

description: CuH4(OF)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form distorted edge-sharing CuO2F4 octahedra. Both Cu–O bond lengths are 1.91 Å. There are two shorter (1.96 Å) and two longer (2.58 Å) Cu–F bond lengths. H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.62 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. F1- is bonded in a 4-coordinate geometry to two equivalent Cu2+ and two equivalent H1+ atoms.
DOI: 10.17188/1279347
title: Materials Data on Na2H6PtO6 by Materials Project

description: Na2Pt(OH)6 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Na2Pt(OH)6 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share edges with three equivalent NaO6 octahedra and edges with three equivalent PtO6 octahedra. There are three shorter (2.38 Å) and three longer (2.47 Å) Na–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share edges with six equivalent NaO6 octahedra. All Pt–O bond lengths are 2.05 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Pt4+, and one H1+ atom.
DOI: 10.17188/1279348
title: Materials Data on Na2Ti2Sb2O by Materials Project

description: Na2Ti2Sb2O crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to five equivalent Sb3- and one O2- atom. There are four shorter (3.12 Å) and one longer (3.30 Å) Na–Sb bond lengths. The Na–O bond length is 3.07 Å. Ti3+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent O2- atoms. All Ti–Sb bond lengths are 2.90 Å. Both Ti–O bond lengths are 2.08 Å. Sb3- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Ti3+ atoms. O2- is bonded in a square co-planar geometry to two equivalent Na1+ and four equivalent Ti3+ atoms.
DOI: 10.17188/1279349
title: Materials Data on Ba2CaTlCu2O7 by Materials Project

description: TlBa2CaCu2O7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.95 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.48 Å. Cu+2.50+ is bonded in a distorted square co-planar geometry to five O2- atoms. There are four shorter (1.93 Å) and one longer (2.72 Å) Cu–O bond lengths. Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.09 Å) and four longer (2.72 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.50+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu+2.50+, and one Tl3+ atom. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1279350
title: Materials Data on BaLiH3 by Materials Project

description: LiBaH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one lithium molecule and one BaH3 framework. In the BaH3 framework, Ba2+ is bonded to six equivalent H1- atoms to form corner-sharing BaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–H bond lengths are 2.53 Å. H1- is bonded in a linear geometry to two equivalent Ba2+ atoms.
DOI: 10.17188/1279351
title: Materials Data on Pr3Ga10Ni by Materials Project

description: Pr3NiGa10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to twelve Ga atoms to form a mixture of edge and face-sharing PrGa12 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.28 Å) Pr–Ga bond lengths. In the second Pr site, Pr is bonded in a 4-coordinate geometry to fourteen Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.19–3.40 Å. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. There are four shorter (2.50 Å) and four longer (2.52 Å) Ni–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.45–2.64 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Pr and three Ga atoms. Both Ga–Ga bond lengths are 2.46 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Pr and three Ga atoms. The Ga–Ga bond length is 2.49 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Ni, and three Ga atoms. The Ga–Ga bond length is 2.61 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Ni, and three Ga atoms. The Ga–Ga bond length is 2.58 Å.