cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1314590
title: Materials Data on Hg3Pd by Materials Project

description: PdHg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded to twelve equivalent Hg atoms to form PdHg12 cuboctahedra that share corners with twelve equivalent PdHg12 cuboctahedra, edges with twenty-four equivalent HgHg8Pd4 cuboctahedra, faces with six equivalent PdHg12 cuboctahedra, and faces with twelve equivalent HgHg8Pd4 cuboctahedra. All Pd–Hg bond lengths are 3.09 Å. Hg is bonded to four equivalent Pd and eight equivalent Hg atoms to form HgHg8Pd4 cuboctahedra that share corners with twelve equivalent HgHg8Pd4 cuboctahedra, edges with eight equivalent PdHg12 cuboctahedra, edges with sixteen equivalent HgHg8Pd4 cuboctahedra, faces with four equivalent PdHg12 cuboctahedra, and faces with fourteen equivalent HgHg8Pd4 cuboctahedra. All Hg–Hg bond lengths are 3.09 Å.
DOI: 10.17188/1314593
title: Materials Data on Rb by Materials Project

description: Rb crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to twelve equivalent Rb atoms to form a mixture of face and edge-sharing RbRb12 cuboctahedra. All Rb–Rb bond lengths are 5.03 Å. In the second Rb site, Rb is bonded in a 2-coordinate geometry to six Rb atoms. Both Rb–Rb bond lengths are 4.50 Å.
DOI: 10.17188/1314595
title: Materials Data on Re3Ru by Materials Project

description: Re3Ru is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded to eight Re and four equivalent Ru atoms to form distorted ReRe8Ru4 cuboctahedra that share corners with four equivalent RuRe12 cuboctahedra, corners with fourteen equivalent ReRe8Ru4 cuboctahedra, edges with six equivalent RuRe12 cuboctahedra, edges with twelve ReRe8Ru4 cuboctahedra, faces with four equivalent RuRe12 cuboctahedra, and faces with sixteen ReRe8Ru4 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.72–2.82 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Re–Ru bond lengths. In the second Re site, Re is bonded to eight equivalent Re and four equivalent Ru atoms to form distorted ReRe8Ru4 cuboctahedra that share corners with four equivalent RuRe12 cuboctahedra, corners with fourteen ReRe8Ru4 cuboctahedra, edges with six equivalent RuRe12 cuboctahedra, edges with twelve equivalent ReRe8Ru4 cuboctahedra, faces with four equivalent RuRe12 cuboctahedra, and faces with sixteen ReRe8Ru4 cuboctahedra. There are two shorter (2.75 Å) and two longer (2.78 Å) Re–Ru bond lengths. Ru is bonded to twelve Re atoms to form RuRe12 cuboctahedra that share corners with six equivalent RuRe12 cuboctahedra, corners with twelve ReRe8Ru4 cuboctahedra, edges with eighteen ReRe8Ru4 cuboctahedra, faces with eight equivalent RuRe12 cuboctahedra, and faces with twelve ReRe8Ru4 cuboctahedra.
DOI: 10.17188/1314596
title: Materials Data on K3Tl by Materials Project

description: K3Tl is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Tl atoms to form distorted KK8Tl4 cuboctahedra that share corners with twelve equivalent KK8Tl4 cuboctahedra, edges with eight equivalent TlK12 cuboctahedra, edges with sixteen equivalent KK8Tl4 cuboctahedra, faces with four equivalent TlK12 cuboctahedra, and faces with fourteen equivalent KK8Tl4 cuboctahedra. All K–K bond lengths are 4.18 Å. All K–Tl bond lengths are 4.18 Å. Tl is bonded to twelve equivalent K atoms to form TlK12 cuboctahedra that share corners with twelve equivalent TlK12 cuboctahedra, edges with twenty-four equivalent KK8Tl4 cuboctahedra, faces with six equivalent TlK12 cuboctahedra, and faces with twelve equivalent KK8Tl4 cuboctahedra.
DOI: 10.17188/1314597
title: Materials Data on K3Tm by Materials Project

description: K3Tm is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Tm atoms to form distorted KK8Tm4 cuboctahedra that share corners with twelve equivalent KK8Tm4 cuboctahedra, edges with eight equivalent TmK12 cuboctahedra, edges with sixteen equivalent KK8Tm4 cuboctahedra, faces with four equivalent TmK12 cuboctahedra, and faces with fourteen equivalent KK8Tm4 cuboctahedra. All K–K bond lengths are 4.30 Å. All K–Tm bond lengths are 4.30 Å. Tm is bonded to twelve equivalent K atoms to form TmK12 cuboctahedra that share corners with twelve equivalent TmK12 cuboctahedra, edges with twenty-four equivalent KK8Tm4 cuboctahedra, faces with six equivalent TmK12 cuboctahedra, and faces with twelve equivalent KK8Tm4 cuboctahedra.
DOI: 10.17188/1314598
title: Materials Data on LiAg2Pd by Materials Project

description: LiPdAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to six equivalent Pd and eight equivalent Ag atoms. All Li–Pd bond lengths are 3.21 Å. All Li–Ag bond lengths are 2.78 Å. Pd is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Ag atoms. All Pd–Ag bond lengths are 2.78 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pd atoms.
DOI: 10.17188/1314599
title: Materials Data on NdErZn2 by Materials Project

description: ErNdZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Er–Zn bond lengths are 3.14 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Nd–Zn bond lengths are 3.14 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Nd atoms.
DOI: 10.17188/1314600
title: Materials Data on K3Tl by Materials Project

description: K3Tl is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Tl atoms to form a mixture of distorted corner, edge, and face-sharing KK4Tl4 tetrahedra. All K–K bond lengths are 4.05 Å. All K–Tl bond lengths are 4.05 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1314603
title: Materials Data on LiAg2Pb by Materials Project

description: LiAg2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Li–Ag bond lengths are 2.98 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All Ag–Pb bond lengths are 2.98 Å. Pb is bonded in a body-centered cubic geometry to eight equivalent Ag atoms.
DOI: 10.17188/1314604
title: Materials Data on Re2S2O13 by Materials Project

description: Re2S2O13 crystallizes in the orthorhombic Pba2 space group. The structure is two-dimensional and consists of one Re2S2O13 sheet oriented in the (1, 0, 0) direction. Re7+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share a cornercorner with one ReO6 octahedra and corners with three equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Re–O bond distances ranging from 1.70–2.21 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of S–O bond distances ranging from 1.42–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Re7+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Re7+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Re7+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.
DOI: 10.17188/1314605
title: Materials Data on Rb3Ac by Materials Project

description: Rb3Ac is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Ac atoms to form RbRb8Ac4 cuboctahedra that share corners with four equivalent AcRb12 cuboctahedra, corners with fourteen equivalent RbRb8Ac4 cuboctahedra, edges with six equivalent AcRb12 cuboctahedra, edges with twelve equivalent RbRb8Ac4 cuboctahedra, faces with four equivalent AcRb12 cuboctahedra, and faces with sixteen equivalent RbRb8Ac4 cuboctahedra. There are a spread of Rb–Rb bond distances ranging from 4.55–4.76 Å. There are two shorter (4.65 Å) and two longer (4.67 Å) Rb–Ac bond lengths. Ac is bonded to twelve equivalent Rb atoms to form AcRb12 cuboctahedra that share corners with six equivalent AcRb12 cuboctahedra, corners with twelve equivalent RbRb8Ac4 cuboctahedra, edges with eighteen equivalent RbRb8Ac4 cuboctahedra, faces with eight equivalent AcRb12 cuboctahedra, and faces with twelve equivalent RbRb8Ac4 cuboctahedra.
DOI: 10.17188/1314606
title: Materials Data on Rb3Pr by Materials Project

description: Rb3Pr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Pr atoms to form distorted RbRb8Pr4 cuboctahedra that share corners with four equivalent PrRb12 cuboctahedra, corners with fourteen equivalent RbRb8Pr4 cuboctahedra, edges with six equivalent PrRb12 cuboctahedra, edges with twelve equivalent RbRb8Pr4 cuboctahedra, faces with four equivalent PrRb12 cuboctahedra, and faces with sixteen equivalent RbRb8Pr4 cuboctahedra. There are a spread of Rb–Rb bond distances ranging from 4.42–4.74 Å. There are two shorter (4.56 Å) and two longer (4.58 Å) Rb–Pr bond lengths. Pr is bonded to twelve equivalent Rb atoms to form PrRb12 cuboctahedra that share corners with six equivalent PrRb12 cuboctahedra, corners with twelve equivalent RbRb8Pr4 cuboctahedra, edges with eighteen equivalent RbRb8Pr4 cuboctahedra, faces with eight equivalent PrRb12 cuboctahedra, and faces with twelve equivalent RbRb8Pr4 cuboctahedra.
DOI: 10.17188/1314608
title: Materials Data on Rb2H2C2O5 by Materials Project

description: Rb2C2H2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. There are one shorter (3.09 Å) and one longer (3.18 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.96–3.22 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two equivalent H1+ atoms.
DOI: 10.17188/1314610
title: Materials Data on Rb3Er by Materials Project

description: Rb3Er is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Er atoms to form distorted RbRb8Er4 cuboctahedra that share corners with four equivalent ErRb12 cuboctahedra, corners with fourteen equivalent RbRb8Er4 cuboctahedra, edges with six equivalent ErRb12 cuboctahedra, edges with twelve equivalent RbRb8Er4 cuboctahedra, faces with four equivalent ErRb12 cuboctahedra, and faces with sixteen equivalent RbRb8Er4 cuboctahedra. There are a spread of Rb–Rb bond distances ranging from 4.36–4.74 Å. There are two shorter (4.47 Å) and two longer (4.55 Å) Rb–Er bond lengths. Er is bonded to twelve equivalent Rb atoms to form ErRb12 cuboctahedra that share corners with six equivalent ErRb12 cuboctahedra, corners with twelve equivalent RbRb8Er4 cuboctahedra, edges with eighteen equivalent RbRb8Er4 cuboctahedra, faces with eight equivalent ErRb12 cuboctahedra, and faces with twelve equivalent RbRb8Er4 cuboctahedra.
DOI: 10.17188/1314613
title: Materials Data on RbGaH2 by Materials Project

description: RbGaH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Rb–H bond distances ranging from 2.94–3.17 Å. Ga is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.67 Å) and one longer (1.69 Å) Ga–H bond length. There are two inequivalent H sites. In the first H site, H is bonded in a 1-coordinate geometry to four equivalent Rb and one Ga atom. In the second H site, H is bonded in a distorted single-bond geometry to four equivalent Rb and one Ga atom.
DOI: 10.17188/1314616
title: Materials Data on Rb2CuCl4 by Materials Project

description: Rb2CuCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.50 Å. Cu2+ is bonded to six Cl1- atoms to form corner-sharing CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.43 Å) and four longer (2.47 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing ClRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Cu2+ atom to form distorted ClRb5Cu octahedra that share corners with seventeen ClRb4Cu2 octahedra, edges with eight equivalent ClRb5Cu octahedra, and faces with four equivalent ClRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.
DOI: 10.17188/1314618
title: Materials Data on B4PbO7 by Materials Project

description: PbB4O7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.57 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent B3+ and one Pb2+ atom.
DOI: 10.17188/1314619
title: Materials Data on NdTmTl2 by Materials Project

description: TmNdTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Tm–Tl bond lengths are 3.32 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Nd–Tl bond lengths are 3.32 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Nd atoms.
DOI: 10.17188/1314620
title: Materials Data on K2H4Pt by Materials Project

description: (K)2PtH4 is Fluorite structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is zero-dimensional and consists of two platinum tetrahydride molecules and four potassium molecules.
DOI: 10.17188/1314621
title: Materials Data on ReClO3 by Materials Project

description: ReO3Cl is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ReO3Cl clusters. Re7+ is bonded in a tetrahedral geometry to three O2- and one Cl1- atom. There is one shorter (1.72 Å) and two longer (1.73 Å) Re–O bond length. The Re–Cl bond length is 2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. Cl1- is bonded in a single-bond geometry to one Re7+ atom.
DOI: 10.17188/1314622
title: Materials Data on Nd(Al2Cu)4 by Materials Project

description: Al8Cu4Nd crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Nd–Cu bond lengths are 3.40 Å. There are four shorter (3.11 Å) and eight longer (3.26 Å) Nd–Al bond lengths. Cu is bonded to two equivalent Nd, two equivalent Cu, and eight Al atoms to form a mixture of distorted face, edge, and corner-sharing CuNd2Al8Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.60 Å. There are four shorter (2.59 Å) and four longer (2.72 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, four equivalent Cu, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.84 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Nd, four equivalent Cu, and five Al atoms. The Al–Al bond length is 2.69 Å.
DOI: 10.17188/1314623
title: Materials Data on Rb3Y by Materials Project

description: Rb3Y is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Y atoms. All Rb–Rb bond lengths are 4.42 Å. All Rb–Y bond lengths are 4.42 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Y is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1314624
title: Materials Data on KInO3 by Materials Project

description: KInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent InO6 octahedra. All K–O bond lengths are 3.05 Å. In is bonded to six equivalent O atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.15 Å. O is bonded to four equivalent K and two equivalent In atoms to form a mixture of distorted face, edge, and corner-sharing OK4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1314625
title: Materials Data on KSr3 by Materials Project

description: KSr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Sr atoms to form KSr12 cuboctahedra that share corners with four equivalent KSr12 cuboctahedra, corners with eight equivalent SrK4Sr8 cuboctahedra, edges with eight equivalent KSr12 cuboctahedra, edges with sixteen equivalent SrK4Sr8 cuboctahedra, faces with four equivalent KSr12 cuboctahedra, and faces with fourteen SrK4Sr8 cuboctahedra. There are four shorter (4.29 Å) and eight longer (4.39 Å) K–Sr bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent K and eight Sr atoms to form SrK4Sr8 cuboctahedra that share corners with twelve equivalent SrK4Sr8 cuboctahedra, edges with eight equivalent KSr12 cuboctahedra, edges with sixteen SrK4Sr8 cuboctahedra, faces with four equivalent KSr12 cuboctahedra, and faces with fourteen SrK4Sr8 cuboctahedra. There are four shorter (4.29 Å) and four longer (4.39 Å) Sr–Sr bond lengths. In the second Sr site, Sr is bonded to four equivalent K and eight equivalent Sr atoms to form SrK4Sr8 cuboctahedra that share corners with four equivalent SrK4Sr8 cuboctahedra, corners with eight equivalent KSr12 cuboctahedra, edges with twenty-four SrK4Sr8 cuboctahedra, faces with six equivalent KSr12 cuboctahedra, and faces with twelve SrK4Sr8 cuboctahedra.
DOI: 10.17188/1314626
title: Materials Data on Rb3Tl by Materials Project

description: Rb3Tl is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing RbRb4Tl4 tetrahedra. All Rb–Rb bond lengths are 4.25 Å. All Rb–Tl bond lengths are 4.25 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1314627
title: Materials Data on NdBiO3 by Materials Project

description: NdBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent O2- atoms to form distorted NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, and faces with eight equivalent BiO6 octahedra. All Nd–O bond lengths are 3.14 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.22 Å. O2- is bonded in a linear geometry to four equivalent Nd3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1314628
title: Materials Data on Rb3V by Materials Project

description: Rb3V is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent V atoms to form a mixture of distorted corner, edge, and face-sharing RbRb4V4 tetrahedra. All Rb–Rb bond lengths are 4.21 Å. All Rb–V bond lengths are 4.21 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. V is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.