cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1316615
title: Materials Data on BaSr3O4 by Materials Project

description: BaSr3O4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra and edges with twelve equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.66 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with eight equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing OBa2Sr4 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Sr bond lengths are 2.66 Å. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing OBa2Sr4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing OBa2Sr4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to six equivalent Sr2+ atoms to form OSr6 octahedra that share corners with six equivalent OSr6 octahedra and edges with twelve OBa2Sr4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1316616
title: Materials Data on Er2Ge5Rh3 by Materials Project

description: Er2Rh3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to six Rh and ten Ge atoms. There are a spread of Er–Rh bond distances ranging from 3.16–3.57 Å. There are a spread of Er–Ge bond distances ranging from 3.02–3.37 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Er and six Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.50–2.71 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Er and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.40–2.54 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Er, three Rh, and two Ge atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 3-coordinate geometry to four equivalent Er, three Rh, and four Ge atoms. Both Ge–Ge bond lengths are 2.95 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Er and four equivalent Rh atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Er, three Rh, and four Ge atoms.
DOI: 10.17188/1316617
title: Materials Data on Ca3Tl by Materials Project

description: Ca3Tl is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Tl atoms. There are two shorter (3.49 Å) and two longer (3.69 Å) Ca–Tl bond lengths. Tl is bonded to twelve equivalent Ca atoms to form a mixture of corner and face-sharing TlCa12 cuboctahedra.
DOI: 10.17188/1316618
title: Materials Data on CsSnO3 by Materials Project

description: CsSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. All Cs–O bond lengths are 3.02 Å. Sn is bonded to six equivalent O atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.14 Å. O is bonded to four equivalent Cs and two equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing OCs4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1316619
title: Materials Data on Nb4Ag2O11 by Materials Project

description: Ag2Nb4O11 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. There are three shorter (1.92 Å) and three longer (2.16 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent NbO7 pentagonal bipyramids, and edges with four equivalent NbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Nb–O bond distances ranging from 1.89–2.36 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.60–2.85 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.54 Å) and three longer (2.75 Å) Ag–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Ag1+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb5+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Ag1+ atoms.
DOI: 10.17188/1316620
title: Materials Data on CsMgO3 by Materials Project

description: CsMgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All Cs–O bond lengths are 3.04 Å. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.15 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Mg atoms.
DOI: 10.17188/1316621
title: Materials Data on CsRb2Sb by Materials Project

description: Rb2CsSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Rb1+ and six equivalent Sb3- atoms. All Cs–Rb bond lengths are 3.92 Å. All Cs–Sb bond lengths are 4.53 Å. Rb1+ is bonded in a distorted body-centered cubic geometry to four equivalent Cs1+ and four equivalent Sb3- atoms. All Rb–Sb bond lengths are 3.92 Å. Sb3- is bonded in a body-centered cubic geometry to six equivalent Cs1+ and eight equivalent Rb1+ atoms.
DOI: 10.17188/1316622
title: Materials Data on CsY by Materials Project

description: CsY is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cs is bonded to six equivalent Cs and six equivalent Y atoms to form CsCs6Y6 cuboctahedra that share corners with eighteen equivalent CsCs6Y6 cuboctahedra, edges with six equivalent CsCs6Y6 cuboctahedra, edges with twelve equivalent YCs6Y6 cuboctahedra, faces with eight equivalent CsCs6Y6 cuboctahedra, and faces with twelve equivalent YCs6Y6 cuboctahedra. All Cs–Cs bond lengths are 3.84 Å. All Cs–Y bond lengths are 4.36 Å. Y is bonded to six equivalent Cs and six equivalent Y atoms to form YCs6Y6 cuboctahedra that share corners with eighteen equivalent YCs6Y6 cuboctahedra, edges with six equivalent YCs6Y6 cuboctahedra, edges with twelve equivalent CsCs6Y6 cuboctahedra, faces with eight equivalent YCs6Y6 cuboctahedra, and faces with twelve equivalent CsCs6Y6 cuboctahedra. All Y–Y bond lengths are 3.84 Å.
DOI: 10.17188/1316623
title: Materials Data on Ca(BH4)2 by Materials Project

description: Ca(BH4)2 crystallizes in the tetragonal P4_2 space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten H+0.50+ atoms. There are a spread of Ca–H bond distances ranging from 2.30–2.49 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom.
DOI: 10.17188/1316624
title: Materials Data on DyHoIn2 by Materials Project

description: HoDyIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ho–In bond lengths are 3.26 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Dy–In bond lengths are 3.26 Å. In is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Dy atoms.
DOI: 10.17188/1316625
title: Materials Data on DyHoIr2 by Materials Project

description: HoDyIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Ho–Ir bond lengths are 2.96 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Dy–Ir bond lengths are 2.96 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Dy atoms.
DOI: 10.17188/1316626
title: Materials Data on CaTl2Cd by Materials Project

description: CaCdTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to six equivalent Cd and eight equivalent Tl atoms. All Ca–Cd bond lengths are 3.81 Å. All Ca–Tl bond lengths are 3.30 Å. Cd is bonded in a 8-coordinate geometry to six equivalent Ca and eight equivalent Tl atoms. All Cd–Tl bond lengths are 3.30 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Cd atoms.
DOI: 10.17188/1316627
title: Materials Data on Ce3Zn by Materials Project

description: Ce3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Ce and four equivalent Zn atoms to form distorted CeCe8Zn4 cuboctahedra that share corners with twelve equivalent CeCe8Zn4 cuboctahedra, edges with eight equivalent ZnCe12 cuboctahedra, edges with sixteen CeCe8Zn4 cuboctahedra, faces with four equivalent ZnCe12 cuboctahedra, and faces with fourteen CeCe8Zn4 cuboctahedra. There are four shorter (3.23 Å) and four longer (3.27 Å) Ce–Ce bond lengths. All Ce–Zn bond lengths are 3.27 Å. In the second Ce site, Ce is bonded to eight equivalent Ce and four equivalent Zn atoms to form distorted CeCe8Zn4 cuboctahedra that share corners with four equivalent CeCe8Zn4 cuboctahedra, corners with eight equivalent ZnCe12 cuboctahedra, edges with twenty-four CeCe8Zn4 cuboctahedra, faces with six equivalent ZnCe12 cuboctahedra, and faces with twelve CeCe8Zn4 cuboctahedra. All Ce–Zn bond lengths are 3.23 Å. Zn is bonded to twelve Ce atoms to form ZnCe12 cuboctahedra that share corners with four equivalent ZnCe12 cuboctahedra, corners with eight equivalent CeCe8Zn4 cuboctahedra, edges with eight equivalent ZnCe12 cuboctahedra, edges with sixteen equivalent CeCe8Zn4 cuboctahedra, faces with four equivalent ZnCe12 cuboctahedra, and faces with fourteen CeCe8Zn4 cuboctahedra.
DOI: 10.17188/1316628
title: Materials Data on BeIn3 by Materials Project

description: BeIn3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Be is bonded in a distorted square co-planar geometry to four equivalent In atoms. All Be–In bond lengths are 3.12 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight In atoms. There are four shorter (3.12 Å) and four longer (3.23 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Be and eight equivalent In atoms to form a mixture of distorted face, edge, and corner-sharing InBe4In8 cuboctahedra.
DOI: 10.17188/1316629
title: Materials Data on CeDy3 by Materials Project

description: Dy3Ce crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight Dy and four equivalent Ce atoms to form DyCe4Dy8 cuboctahedra that share corners with twelve equivalent DyCe4Dy8 cuboctahedra, edges with eight equivalent CeDy12 cuboctahedra, edges with sixteen DyCe4Dy8 cuboctahedra, faces with four equivalent CeDy12 cuboctahedra, and faces with fourteen DyCe4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.53 Å. All Dy–Ce bond lengths are 3.53 Å. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Ce atoms to form DyCe4Dy8 cuboctahedra that share corners with four equivalent DyCe4Dy8 cuboctahedra, corners with eight equivalent CeDy12 cuboctahedra, edges with twenty-four DyCe4Dy8 cuboctahedra, faces with six equivalent CeDy12 cuboctahedra, and faces with twelve DyCe4Dy8 cuboctahedra. All Dy–Ce bond lengths are 3.53 Å. Ce is bonded to twelve Dy atoms to form CeDy12 cuboctahedra that share corners with four equivalent CeDy12 cuboctahedra, corners with eight equivalent DyCe4Dy8 cuboctahedra, edges with eight equivalent CeDy12 cuboctahedra, edges with sixteen equivalent DyCe4Dy8 cuboctahedra, faces with four equivalent CeDy12 cuboctahedra, and faces with fourteen DyCe4Dy8 cuboctahedra.
DOI: 10.17188/1316630
title: Materials Data on Ba2ZnCd by Materials Project

description: Ba2CdZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Zn atoms. All Ba–Cd bond lengths are 3.65 Å. All Ba–Zn bond lengths are 3.65 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1316631
title: Materials Data on Ba4Er(RuO4)3 by Materials Project

description: Ba4Er(RuO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent ErO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.90–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one ErO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.97–3.09 Å. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Er–O bond lengths are 2.19 Å. There are two inequivalent Ru+4.33+ sites. In the first Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ErO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.96 Å) and three longer (2.05 Å) Ru–O bond lengths. In the second Ru+4.33+ site, Ru+4.33+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent RuO6 octahedra. All Ru–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Er3+, and one Ru+4.33+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms.
DOI: 10.17188/1316632
title: Materials Data on BaTh3 by Materials Project

description: BaTh3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Th atoms to form BaTh12 cuboctahedra that share corners with four equivalent BaTh12 cuboctahedra, corners with eight equivalent ThBa4Th8 cuboctahedra, edges with eight equivalent BaTh12 cuboctahedra, edges with sixteen equivalent ThBa4Th8 cuboctahedra, faces with four equivalent BaTh12 cuboctahedra, and faces with fourteen ThBa4Th8 cuboctahedra. All Ba–Th bond lengths are 3.68 Å. There are two inequivalent Th sites. In the first Th site, Th is bonded to four equivalent Ba and eight Th atoms to form distorted ThBa4Th8 cuboctahedra that share corners with twelve equivalent ThBa4Th8 cuboctahedra, edges with eight equivalent BaTh12 cuboctahedra, edges with sixteen ThBa4Th8 cuboctahedra, faces with four equivalent BaTh12 cuboctahedra, and faces with fourteen ThBa4Th8 cuboctahedra. All Th–Th bond lengths are 3.68 Å. In the second Th site, Th is bonded to four equivalent Ba and eight equivalent Th atoms to form distorted ThBa4Th8 cuboctahedra that share corners with four equivalent ThBa4Th8 cuboctahedra, corners with eight equivalent BaTh12 cuboctahedra, edges with twenty-four ThBa4Th8 cuboctahedra, faces with six equivalent BaTh12 cuboctahedra, and faces with twelve ThBa4Th8 cuboctahedra.
DOI: 10.17188/1316633
title: Materials Data on PrP5 by Materials Project

description: PrP5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight P+0.60- atoms. There are a spread of Pr–P bond distances ranging from 3.05–3.10 Å. There are three inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded to two equivalent Pr3+ and two P+0.60- atoms to form a mixture of edge and corner-sharing PPr2P2 tetrahedra. There are one shorter (2.17 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+0.60- site, P+0.60- is bonded to two equivalent Pr3+ and two equivalent P+0.60- atoms to form distorted corner-sharing PPr2P2 tetrahedra. Both P–P bond lengths are 2.22 Å. In the third P+0.60- site, P+0.60- is bonded to one Pr3+ and three P+0.60- atoms to form PPrP3 tetrahedra that share corners with nine PPr2P2 tetrahedra and an edgeedge with one PPrP3 tetrahedra. The P–P bond length is 2.22 Å.
DOI: 10.17188/1316634
title: Materials Data on Ba2PrRuO6 by Materials Project

description: Ba2PrRuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PrO6 octahedra, and faces with four equivalent RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.31 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. All Pr–O bond lengths are 2.34 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent PrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. All Ru–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pr3+, and one Ru5+ atom.
DOI: 10.17188/1316635
title: Materials Data on BaNd by Materials Project

description: NdBa crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to six equivalent Ba and six equivalent Nd atoms to form BaBa6Nd6 cuboctahedra that share corners with eighteen equivalent BaBa6Nd6 cuboctahedra, edges with six equivalent BaBa6Nd6 cuboctahedra, edges with twelve equivalent NdBa6Nd6 cuboctahedra, faces with eight equivalent BaBa6Nd6 cuboctahedra, and faces with twelve equivalent NdBa6Nd6 cuboctahedra. All Ba–Ba bond lengths are 3.96 Å. All Ba–Nd bond lengths are 4.01 Å. Nd is bonded to six equivalent Ba and six equivalent Nd atoms to form NdBa6Nd6 cuboctahedra that share corners with eighteen equivalent NdBa6Nd6 cuboctahedra, edges with six equivalent NdBa6Nd6 cuboctahedra, edges with twelve equivalent BaBa6Nd6 cuboctahedra, faces with eight equivalent NdBa6Nd6 cuboctahedra, and faces with twelve equivalent BaBa6Nd6 cuboctahedra. All Nd–Nd bond lengths are 3.96 Å.
DOI: 10.17188/1316636
title: Materials Data on DyB4Ru by Materials Project

description: DyRuB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Dy3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Dy–B bond distances ranging from 2.64–2.77 Å. Ru3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Ru–B bond distances ranging from 2.26–2.40 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent Ru3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.75–1.87 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent Ru3+, and three B+1.50- atoms. The B–B bond length is 1.84 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent Ru3+, and three B+1.50- atoms. There is one shorter (1.75 Å) and one longer (1.77 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Dy3+, four equivalent Ru3+, and three B+1.50- atoms. The B–B bond length is 1.72 Å.