cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1313627
title: Materials Data on ZnPb3 by Materials Project

description: ZnPb3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zn is bonded in a distorted square co-planar geometry to twelve Pb atoms. There are four shorter (3.35 Å) and eight longer (3.47 Å) Zn–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Zn and eight Pb atoms to form a mixture of distorted corner, edge, and face-sharing PbZn4Pb8 cuboctahedra. There are four shorter (3.35 Å) and four longer (3.47 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded to four equivalent Zn and eight equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing PbZn4Pb8 cuboctahedra.
DOI: 10.17188/1313628
title: Materials Data on ZnRh3 by Materials Project

description: Rh3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to eight Rh and four equivalent Zn atoms to form distorted RhZn4Rh8 cuboctahedra that share corners with twelve equivalent RhZn4Rh8 cuboctahedra, edges with eight equivalent ZnRh12 cuboctahedra, edges with sixteen RhZn4Rh8 cuboctahedra, faces with four equivalent ZnRh12 cuboctahedra, and faces with fourteen RhZn4Rh8 cuboctahedra. All Rh–Rh bond lengths are 2.71 Å. All Rh–Zn bond lengths are 2.71 Å. In the second Rh site, Rh is bonded to eight equivalent Rh and four equivalent Zn atoms to form distorted RhZn4Rh8 cuboctahedra that share corners with four equivalent RhZn4Rh8 cuboctahedra, corners with eight equivalent ZnRh12 cuboctahedra, edges with twenty-four RhZn4Rh8 cuboctahedra, faces with six equivalent ZnRh12 cuboctahedra, and faces with twelve RhZn4Rh8 cuboctahedra. All Rh–Zn bond lengths are 2.71 Å. Zn is bonded to twelve Rh atoms to form ZnRh12 cuboctahedra that share corners with four equivalent ZnRh12 cuboctahedra, corners with eight equivalent RhZn4Rh8 cuboctahedra, edges with eight equivalent ZnRh12 cuboctahedra, edges with sixteen equivalent RhZn4Rh8 cuboctahedra, faces with four equivalent ZnRh12 cuboctahedra, and faces with fourteen RhZn4Rh8 cuboctahedra.
DOI: 10.17188/1313629
title: Materials Data on VBr2 by Materials Project

description: VBr2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one VBr2 sheet oriented in the (0, 0, 1) direction. V2+ is bonded to six equivalent Br1- atoms to form edge-sharing VBr6 octahedra. All V–Br bond lengths are 2.65 Å. Br1- is bonded in a distorted T-shaped geometry to three equivalent V2+ atoms.
DOI: 10.17188/1313630
title: Materials Data on VRu3 by Materials Project

description: VRu3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V is bonded to twelve equivalent Ru atoms to form VRu12 cuboctahedra that share corners with six equivalent VRu12 cuboctahedra, corners with twelve equivalent RuV4Ru8 cuboctahedra, edges with eighteen equivalent RuV4Ru8 cuboctahedra, faces with eight equivalent VRu12 cuboctahedra, and faces with twelve equivalent RuV4Ru8 cuboctahedra. There are six shorter (2.63 Å) and six longer (2.73 Å) V–Ru bond lengths. Ru is bonded to four equivalent V and eight equivalent Ru atoms to form distorted RuV4Ru8 cuboctahedra that share corners with four equivalent VRu12 cuboctahedra, corners with fourteen equivalent RuV4Ru8 cuboctahedra, edges with six equivalent VRu12 cuboctahedra, edges with twelve equivalent RuV4Ru8 cuboctahedra, faces with four equivalent VRu12 cuboctahedra, and faces with sixteen equivalent RuV4Ru8 cuboctahedra. There are a spread of Ru–Ru bond distances ranging from 2.67–2.79 Å.
DOI: 10.17188/1313631
title: Materials Data on YMg3 by Materials Project

description: YMg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form distorted MgY4Mg8 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with fourteen MgY4Mg8 cuboctahedra, edges with six equivalent YMg12 cuboctahedra, edges with twelve MgY4Mg8 cuboctahedra, faces with four equivalent YMg12 cuboctahedra, and faces with sixteen MgY4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.44 Å. There are two shorter (3.26 Å) and two longer (3.35 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to eight equivalent Mg and four equivalent Y atoms to form distorted MgY4Mg8 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with fourteen MgY4Mg8 cuboctahedra, edges with six equivalent YMg12 cuboctahedra, edges with twelve equivalent MgY4Mg8 cuboctahedra, faces with four equivalent YMg12 cuboctahedra, and faces with sixteen MgY4Mg8 cuboctahedra. There are two shorter (3.26 Å) and two longer (3.35 Å) Mg–Y bond lengths. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with six equivalent YMg12 cuboctahedra, corners with twelve MgY4Mg8 cuboctahedra, edges with eighteen MgY4Mg8 cuboctahedra, faces with eight equivalent YMg12 cuboctahedra, and faces with twelve MgY4Mg8 cuboctahedra.
DOI: 10.17188/1313632
title: Materials Data on YDyHg2 by Materials Project

description: DyYHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Dy–Hg bond lengths are 3.23 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Y–Hg bond lengths are 3.23 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Y atoms.
DOI: 10.17188/1313633
title: Materials Data on Rb3BAs2 by Materials Project

description: Rb3BAs2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Rb3BAs2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are two shorter (3.63 Å) and two longer (3.71 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to two equivalent As3- atoms. There are one shorter (3.56 Å) and one longer (3.74 Å) Rb–As bond lengths. B3+ is bonded in a linear geometry to two equivalent As3- atoms. Both B–As bond lengths are 1.89 Å. As3- is bonded in a 1-coordinate geometry to four Rb1+ and one B3+ atom.
DOI: 10.17188/1313634
title: Materials Data on ZnHg3 by Materials Project

description: Hg3Zn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hg is bonded to eight equivalent Hg and four equivalent Zn atoms to form distorted HgZn4Hg8 cuboctahedra that share corners with twelve equivalent HgZn4Hg8 cuboctahedra, edges with eight equivalent ZnHg12 cuboctahedra, edges with sixteen equivalent HgZn4Hg8 cuboctahedra, faces with four equivalent ZnHg12 cuboctahedra, and faces with fourteen equivalent HgZn4Hg8 cuboctahedra. All Hg–Hg bond lengths are 3.23 Å. All Hg–Zn bond lengths are 3.23 Å. Zn is bonded to twelve equivalent Hg atoms to form ZnHg12 cuboctahedra that share corners with twelve equivalent ZnHg12 cuboctahedra, edges with twenty-four equivalent HgZn4Hg8 cuboctahedra, faces with six equivalent ZnHg12 cuboctahedra, and faces with twelve equivalent HgZn4Hg8 cuboctahedra.
DOI: 10.17188/1313635
title: Materials Data on ZnNi3 by Materials Project

description: ZnNi3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Zn atoms to form NiZn4Ni8 cuboctahedra that share corners with twelve equivalent NiZn4Ni8 cuboctahedra, edges with eight equivalent ZnNi12 cuboctahedra, edges with sixteen NiZn4Ni8 cuboctahedra, faces with four equivalent ZnNi12 cuboctahedra, and faces with fourteen NiZn4Ni8 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.55 Å) Ni–Ni bond lengths. All Ni–Zn bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Zn atoms to form NiZn4Ni8 cuboctahedra that share corners with four equivalent NiZn4Ni8 cuboctahedra, corners with eight equivalent ZnNi12 cuboctahedra, edges with twenty-four NiZn4Ni8 cuboctahedra, faces with six equivalent ZnNi12 cuboctahedra, and faces with twelve NiZn4Ni8 cuboctahedra. All Ni–Zn bond lengths are 2.55 Å. Zn is bonded to twelve Ni atoms to form ZnNi12 cuboctahedra that share corners with four equivalent ZnNi12 cuboctahedra, corners with eight equivalent NiZn4Ni8 cuboctahedra, edges with eight equivalent ZnNi12 cuboctahedra, edges with sixteen equivalent NiZn4Ni8 cuboctahedra, faces with four equivalent ZnNi12 cuboctahedra, and faces with fourteen NiZn4Ni8 cuboctahedra.
DOI: 10.17188/1313636
title: Materials Data on TmFeGe2 by Materials Project

description: TmFeGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to four equivalent Fe and ten Ge atoms. All Tm–Fe bond lengths are 3.13 Å. There are a spread of Tm–Ge bond distances ranging from 3.08–3.28 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Tm and five Ge atoms. There are one shorter (2.25 Å) and four longer (2.38 Å) Fe–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Tm, one Fe, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tm and four equivalent Fe atoms.
DOI: 10.17188/1313637
title: Materials Data on TmB4Ru by Materials Project

description: TmRuB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Tm3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Tm–B bond distances ranging from 2.61–2.75 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 2.24–2.39 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 Tm3+, two equivalent Ru3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.75–1.86 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, 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 Tm3+, two equivalent Ru3+, and three B+1.50- atoms. Both B–B bond lengths are 1.74 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Tm3+, four equivalent Ru3+, and three B+1.50- atoms. The B–B bond length is 1.72 Å.
DOI: 10.17188/1313638
title: Materials Data on YLuIn2 by Materials Project

description: LuYIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Lu–In bond lengths are 3.24 Å. Y is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Y–In bond lengths are 3.24 Å. In is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Y atoms.
DOI: 10.17188/1313639
title: Materials Data on ZnH by Materials Project

description: ZnH crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Zn is bonded in a 1-coordinate geometry to four equivalent H atoms. There is one shorter (1.79 Å) and three longer (2.16 Å) Zn–H bond length. H is bonded in a 1-coordinate geometry to four equivalent Zn atoms.
DOI: 10.17188/1313640
title: Materials Data on Tl3H by Materials Project

description: (Tl)6H2 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four dihydrogen molecules and one Tl framework. In the Tl framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Tl atoms to form a mixture of distorted edge and corner-sharing TlTl4 tetrahedra. All Tl–Tl bond lengths are 3.24 Å. In the second Tl site, Tl is bonded in a body-centered cubic geometry to eight equivalent Tl atoms.
DOI: 10.17188/1313641
title: Materials Data on Zn2CuPt by Materials Project

description: PtCuZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pt is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pt–Zn bond lengths are 2.63 Å. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Zn atoms. All Cu–Zn bond lengths are 2.63 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Cu atoms.
DOI: 10.17188/1313642
title: Materials Data on U3Sb4Rh3 by Materials Project

description: U3Rh3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent Rh and eight equivalent Sb atoms. All U–Rh bond lengths are 2.94 Å. There are four shorter (3.28 Å) and four longer (3.37 Å) U–Sb bond lengths. Rh is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Sb atoms. All Rh–Sb bond lengths are 2.70 Å. Sb is bonded in a 3-coordinate geometry to six equivalent U and three equivalent Rh atoms.
DOI: 10.17188/1313643
title: Materials Data on Tm3Th by Materials Project

description: ThTm3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Tm atoms to form ThTm12 cuboctahedra that share corners with four equivalent ThTm12 cuboctahedra, corners with eight equivalent TmTm8Th4 cuboctahedra, edges with eight equivalent ThTm12 cuboctahedra, edges with sixteen equivalent TmTm8Th4 cuboctahedra, faces with four equivalent ThTm12 cuboctahedra, and faces with fourteen TmTm8Th4 cuboctahedra. There are eight shorter (3.52 Å) and four longer (3.54 Å) Th–Tm bond lengths. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Th and eight Tm atoms to form TmTm8Th4 cuboctahedra that share corners with twelve equivalent TmTm8Th4 cuboctahedra, edges with eight equivalent ThTm12 cuboctahedra, edges with sixteen TmTm8Th4 cuboctahedra, faces with four equivalent ThTm12 cuboctahedra, and faces with fourteen TmTm8Th4 cuboctahedra. There are four shorter (3.52 Å) and four longer (3.54 Å) Tm–Tm bond lengths. In the second Tm site, Tm is bonded to four equivalent Th and eight equivalent Tm atoms to form TmTm8Th4 cuboctahedra that share corners with four equivalent TmTm8Th4 cuboctahedra, corners with eight equivalent ThTm12 cuboctahedra, edges with twenty-four TmTm8Th4 cuboctahedra, faces with six equivalent ThTm12 cuboctahedra, and faces with twelve TmTm8Th4 cuboctahedra.
DOI: 10.17188/1313644
title: Materials Data on ZnIn3 by Materials Project

description: ZnIn3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zn is bonded to twelve In atoms to form ZnIn12 cuboctahedra that share corners with four equivalent ZnIn12 cuboctahedra, corners with eight equivalent InZn4In8 cuboctahedra, edges with eight equivalent ZnIn12 cuboctahedra, edges with sixteen equivalent InZn4In8 cuboctahedra, faces with four equivalent ZnIn12 cuboctahedra, and faces with fourteen InZn4In8 cuboctahedra. There are four shorter (3.20 Å) and eight longer (3.31 Å) Zn–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Zn and eight In atoms to form InZn4In8 cuboctahedra that share corners with twelve equivalent InZn4In8 cuboctahedra, edges with eight equivalent ZnIn12 cuboctahedra, edges with sixteen InZn4In8 cuboctahedra, faces with four equivalent ZnIn12 cuboctahedra, and faces with fourteen InZn4In8 cuboctahedra. There are four shorter (3.20 Å) and four longer (3.31 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Zn and eight equivalent In atoms to form InZn4In8 cuboctahedra that share corners with four equivalent InZn4In8 cuboctahedra, corners with eight equivalent ZnIn12 cuboctahedra, edges with twenty-four InZn4In8 cuboctahedra, faces with six equivalent ZnIn12 cuboctahedra, and faces with twelve InZn4In8 cuboctahedra.
DOI: 10.17188/1313645
title: Materials Data on Tm3V by Materials Project

description: Tm3V is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 4-coordinate geometry to four equivalent Tm and four equivalent V atoms. All Tm–Tm bond lengths are 3.25 Å. All Tm–V bond lengths are 3.25 Å. In the second Tm site, Tm is bonded to eight equivalent Tm and four equivalent V atoms to form TmTm8V4 cuboctahedra that share corners with four equivalent TmTm8V4 cuboctahedra, corners with eight equivalent VTm12 cuboctahedra, edges with eight equivalent TmTm8V4 cuboctahedra, faces with four equivalent TmTm8V4 cuboctahedra, and faces with six equivalent VTm12 cuboctahedra. All Tm–V bond lengths are 3.57 Å. V is bonded to twelve Tm atoms to form distorted VTm12 cuboctahedra that share corners with four equivalent VTm12 cuboctahedra, corners with eight equivalent TmTm8V4 cuboctahedra, edges with eight equivalent VTm12 cuboctahedra, faces with four equivalent VTm12 cuboctahedra, and faces with six equivalent TmTm8V4 cuboctahedra.
DOI: 10.17188/1313646
title: Materials Data on Y(Mg4Al3)4 by Materials Project

description: Y(Mg4Al3)4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.86–3.17 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Y, and six equivalent Al atoms. The Mg–Y bond length is 3.27 Å. All Mg–Al bond lengths are 3.16 Å. Y is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Y–Al bond lengths are 3.22 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one Y, and three equivalent Al atoms. There are one shorter (2.70 Å) and two longer (2.78 Å) Al–Al bond lengths.
DOI: 10.17188/1313647
title: Materials Data on Zn2NiIr by Materials Project

description: IrNiZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ir is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ir–Zn bond lengths are 2.58 Å. Ni is bonded in a distorted body-centered cubic geometry to eight equivalent Zn atoms. All Ni–Zn bond lengths are 2.58 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Ni atoms.
DOI: 10.17188/1313648
title: Materials Data on ZnCdTe2 by Materials Project

description: CdZnTe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with eight equivalent ZnTe4 tetrahedra. All Cd–Te bond lengths are 2.86 Å. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with eight equivalent CdTe4 tetrahedra. All Zn–Te bond lengths are 2.69 Å. Te2- is bonded to two equivalent Cd2+ and two equivalent Zn2+ atoms to form corner-sharing TeZn2Cd2 tetrahedra.
DOI: 10.17188/1313649
title: Materials Data on Tm6GaCo2 by Materials Project

description: Tm6Co2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 4-coordinate geometry to two Co and two Ga atoms. There are one shorter (2.76 Å) and one longer (3.16 Å) Tm–Co bond lengths. There are one shorter (2.97 Å) and one longer (3.20 Å) Tm–Ga bond lengths. In the second Tm site, Tm is bonded in a 5-coordinate geometry to three Co and two Ga atoms. There are two shorter (2.87 Å) and one longer (3.10 Å) Tm–Co bond lengths. There are one shorter (3.11 Å) and one longer (3.57 Å) Tm–Ga bond lengths. In the third Tm site, Tm is bonded in a 4-coordinate geometry to three Co and one Ga atom. There are one shorter (2.69 Å) and two longer (2.81 Å) Tm–Co bond lengths. The Tm–Ga bond length is 3.31 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Tm and one Co atom. The Co–Co bond length is 2.23 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Tm and one Co atom. The Co–Co bond length is 2.54 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight Tm atoms. In the second Ga site, Ga is bonded in a cuboctahedral geometry to twelve Tm atoms.
DOI: 10.17188/1313650
title: Materials Data on Zn3B by Materials Project

description: BZn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zn is bonded to eight equivalent Zn and four equivalent B atoms to form ZnZn8B4 cuboctahedra that share corners with twelve equivalent ZnZn8B4 cuboctahedra, edges with eight equivalent BZn12 cuboctahedra, edges with sixteen equivalent ZnZn8B4 cuboctahedra, faces with four equivalent BZn12 cuboctahedra, and faces with fourteen equivalent ZnZn8B4 cuboctahedra. All Zn–Zn bond lengths are 2.62 Å. All Zn–B bond lengths are 2.62 Å. B is bonded to twelve equivalent Zn atoms to form BZn12 cuboctahedra that share corners with twelve equivalent BZn12 cuboctahedra, edges with twenty-four equivalent ZnZn8B4 cuboctahedra, faces with six equivalent BZn12 cuboctahedra, and faces with twelve equivalent ZnZn8B4 cuboctahedra.
DOI: 10.17188/1313651
title: Materials Data on Tm2Co3Si5 by Materials Project

description: Tm2Co3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tm3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Tm–Si bond distances ranging from 2.82–3.05 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.24–2.31 Å. In the second Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.33 Å) and two longer (2.52 Å) Co–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Tm3+, three Co2+, and four Si+2.40- atoms. There are two shorter (2.48 Å) and two longer (2.74 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Tm3+ and four equivalent Co2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Tm3+, three Co2+, and two equivalent Si+2.40- atoms.