cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1313716
title: Materials Data on Ti3Ga by Materials Project

description: Ti3Ga is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent Ga atoms to form TiTi8Ga4 cuboctahedra that share corners with twelve equivalent TiTi8Ga4 cuboctahedra, edges with eight equivalent GaTi12 cuboctahedra, edges with sixteen TiTi8Ga4 cuboctahedra, faces with four equivalent GaTi12 cuboctahedra, and faces with fourteen TiTi8Ga4 cuboctahedra. There are four shorter (2.77 Å) and four longer (2.90 Å) Ti–Ti bond lengths. All Ti–Ga bond lengths are 2.90 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Ga atoms to form distorted TiTi8Ga4 cuboctahedra that share corners with four equivalent TiTi8Ga4 cuboctahedra, corners with eight equivalent GaTi12 cuboctahedra, edges with twenty-four TiTi8Ga4 cuboctahedra, faces with six equivalent GaTi12 cuboctahedra, and faces with twelve TiTi8Ga4 cuboctahedra. All Ti–Ga bond lengths are 2.77 Å. Ga is bonded to twelve Ti atoms to form GaTi12 cuboctahedra that share corners with four equivalent GaTi12 cuboctahedra, corners with eight equivalent TiTi8Ga4 cuboctahedra, edges with eight equivalent GaTi12 cuboctahedra, edges with sixteen equivalent TiTi8Ga4 cuboctahedra, faces with four equivalent GaTi12 cuboctahedra, and faces with fourteen TiTi8Ga4 cuboctahedra.
DOI: 10.17188/1313717
title: Materials Data on V3Mo by Materials Project

description: V3Mo is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to four equivalent V and four equivalent Mo atoms to form a mixture of distorted corner, edge, and face-sharing VV4Mo4 tetrahedra. All V–V bond lengths are 2.63 Å. All V–Mo bond lengths are 2.63 Å. In the second V site, V is bonded in a 8-coordinate geometry to eight equivalent V and six equivalent Mo atoms. All V–Mo bond lengths are 3.04 Å. Mo is bonded in a distorted body-centered cubic geometry to fourteen V atoms.
DOI: 10.17188/1313718
title: Materials Data on YbYPd2 by Materials Project

description: YbYPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Yb–Pd bond lengths are 3.02 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Y–Pd bond lengths are 3.02 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Y atoms.
DOI: 10.17188/1313719
title: Materials Data on TcGe3 by Materials Project

description: TcGe3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tc is bonded to twelve Ge atoms to form TcGe12 cuboctahedra that share corners with four equivalent TcGe12 cuboctahedra, corners with eight equivalent GeTc4Ge8 cuboctahedra, edges with eight equivalent TcGe12 cuboctahedra, edges with sixteen equivalent GeTc4Ge8 cuboctahedra, faces with four equivalent TcGe12 cuboctahedra, and faces with fourteen GeTc4Ge8 cuboctahedra. There are eight shorter (2.80 Å) and four longer (2.88 Å) Tc–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Tc and eight Ge atoms to form GeTc4Ge8 cuboctahedra that share corners with twelve equivalent GeTc4Ge8 cuboctahedra, edges with eight equivalent TcGe12 cuboctahedra, edges with sixteen GeTc4Ge8 cuboctahedra, faces with four equivalent TcGe12 cuboctahedra, and faces with fourteen GeTc4Ge8 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.88 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded to four equivalent Tc and eight equivalent Ge atoms to form GeTc4Ge8 cuboctahedra that share corners with four equivalent GeTc4Ge8 cuboctahedra, corners with eight equivalent TcGe12 cuboctahedra, edges with twenty-four GeTc4Ge8 cuboctahedra, faces with six equivalent TcGe12 cuboctahedra, and faces with twelve GeTc4Ge8 cuboctahedra.
DOI: 10.17188/1313720
title: Materials Data on Tl3Si by Materials Project

description: Tl3Si is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent Si atoms. All Tl–Tl bond lengths are 3.29 Å. All Tl–Si bond lengths are 3.29 Å. In the second Tl site, Tl is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. Si is bonded in a body-centered cubic geometry to eight equivalent Tl atoms.
DOI: 10.17188/1313721
title: Materials Data on ZrH3 by Materials Project

description: ZrH3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr3+ is bonded to twelve equivalent H1- atoms to form a mixture of face and corner-sharing ZrH12 cuboctahedra. All Zr–H bond lengths are 2.21 Å. H1- is bonded in a square co-planar geometry to four equivalent Zr3+ atoms.
DOI: 10.17188/1313722
title: Materials Data on Zr3Zn by Materials Project

description: Zr3Zn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to eight Zr and four equivalent Zn atoms to form ZrZr8Zn4 cuboctahedra that share corners with twelve equivalent ZrZr8Zn4 cuboctahedra, edges with eight equivalent ZnZr12 cuboctahedra, edges with sixteen ZrZr8Zn4 cuboctahedra, faces with four equivalent ZnZr12 cuboctahedra, and faces with fourteen ZrZr8Zn4 cuboctahedra. There are four shorter (3.04 Å) and four longer (3.12 Å) Zr–Zr bond lengths. All Zr–Zn bond lengths are 3.12 Å. In the second Zr site, Zr is bonded to eight equivalent Zr and four equivalent Zn atoms to form distorted ZrZr8Zn4 cuboctahedra that share corners with four equivalent ZrZr8Zn4 cuboctahedra, corners with eight equivalent ZnZr12 cuboctahedra, edges with twenty-four ZrZr8Zn4 cuboctahedra, faces with six equivalent ZnZr12 cuboctahedra, and faces with twelve ZrZr8Zn4 cuboctahedra. All Zr–Zn bond lengths are 3.04 Å. Zn is bonded to twelve Zr atoms to form ZnZr12 cuboctahedra that share corners with four equivalent ZnZr12 cuboctahedra, corners with eight equivalent ZrZr8Zn4 cuboctahedra, edges with eight equivalent ZnZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Zn4 cuboctahedra, faces with four equivalent ZnZr12 cuboctahedra, and faces with fourteen ZrZr8Zn4 cuboctahedra.
DOI: 10.17188/1313723
title: Materials Data on Tm(Mg4Al3)4 by Materials Project

description: Tm(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 3.03–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.17 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Tm, and six equivalent Al atoms. The Mg–Tm bond length is 3.25 Å. All Mg–Al bond lengths are 3.15 Å. Tm is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Tm–Al bond lengths are 3.21 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one Tm, and three equivalent Al atoms. There are one shorter (2.69 Å) and two longer (2.77 Å) Al–Al bond lengths.
DOI: 10.17188/1313724
title: Materials Data on Zn3Hg by Materials Project

description: HgZn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hg is bonded to twelve equivalent Zn atoms to form a mixture of corner and face-sharing HgZn12 cuboctahedra. There are six shorter (2.91 Å) and six longer (2.94 Å) Hg–Zn bond lengths. Zn is bonded in a 12-coordinate geometry to four equivalent Hg and eight equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.79–3.09 Å.
DOI: 10.17188/1313725
title: Materials Data on YbMg3 by Materials Project

description: Mg3Yb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to six equivalent Mg and four equivalent Yb atoms. There are two shorter (3.26 Å) and four longer (3.27 Å) Mg–Mg bond lengths. There are two shorter (3.37 Å) and two longer (3.42 Å) Mg–Yb bond lengths. Yb is bonded to twelve equivalent Mg atoms to form a mixture of face and corner-sharing YbMg12 cuboctahedra.
DOI: 10.17188/1313726
title: Materials Data on Ca3GeO by Materials Project

description: Ca3GeO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a linear geometry to four equivalent Ge and two equivalent O atoms. All Ca–Ge bond lengths are 3.35 Å. Both Ca–O bond lengths are 2.37 Å. Ge is bonded to twelve equivalent Ca atoms to form GeCa12 cuboctahedra that share corners with twelve equivalent GeCa12 cuboctahedra, faces with six equivalent GeCa12 cuboctahedra, and faces with eight equivalent OCa6 octahedra. O is bonded to six equivalent Ca atoms to form OCa6 octahedra that share corners with six equivalent OCa6 octahedra and faces with eight equivalent GeCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1313727
title: Materials Data on U3C by Materials Project

description: U3C is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U is bonded in a distorted square co-planar geometry to four equivalent C atoms. All U–C bond lengths are 2.86 Å. C is bonded to twelve equivalent U atoms to form a mixture of face and corner-sharing CU12 cuboctahedra.
DOI: 10.17188/1313728
title: Materials Data on Sr2MgUO6 by Materials Project

description: Sr2MgUO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.00 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are four shorter (2.14 Å) and two longer (2.15 Å) Mg–O bond lengths. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are two shorter (2.09 Å) and four longer (2.10 Å) U–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Mg2+, and one U6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Mg2+, and one U6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mg2+, and one U6+ atom.
DOI: 10.17188/1313729
title: Materials Data on VIrO3 by Materials Project

description: VIrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V3+ is bonded to twelve equivalent O2- atoms to form VO12 cuboctahedra that share corners with twelve equivalent VO12 cuboctahedra, faces with six equivalent VO12 cuboctahedra, and faces with eight equivalent IrO6 octahedra. All V–O bond lengths are 2.78 Å. Ir3+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent VO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 1.96 Å. O2- is bonded in a linear geometry to four equivalent V3+ and two equivalent Ir3+ atoms.
DOI: 10.17188/1313730
title: Materials Data on SrTeO3 by Materials Project

description: SrTeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.84 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Te4+ atom.
DOI: 10.17188/1313731
title: Materials Data on SrCaTl2 by Materials Project

description: SrCaTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Sr–Tl bond lengths are 3.47 Å. Ca is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ca–Tl bond lengths are 3.47 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Ca atoms.
DOI: 10.17188/1313732
title: Materials Data on Sr(GaAs)2 by Materials Project

description: Sr(GaAs)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As3- atoms to form edge-sharing SrAs6 octahedra. There are two shorter (3.09 Å) and four longer (3.15 Å) Sr–As bond lengths. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form edge-sharing SrAs6 octahedra. There are four shorter (3.11 Å) and two longer (3.15 Å) Sr–As bond lengths. In the third Sr2+ site, Sr2+ is bonded to six As3- atoms to form edge-sharing SrAs6 octahedra. There are a spread of Sr–As bond distances ranging from 3.17–3.26 Å. There are four inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.54 Å) and two longer (2.58 Å) Ga–As bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.54 Å) and two longer (2.56 Å) Ga–As bond lengths. In the third Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are two shorter (2.56 Å) and one longer (2.58 Å) Ga–As bond lengths. In the fourth Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. All Ga–As bond lengths are 2.58 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to three Sr2+ and three Ga2+ atoms to form a mixture of corner and edge-sharing AsSr3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 0–78°. In the second As3- site, As3- is bonded to three Sr2+ and three Ga2+ atoms to form a mixture of corner and edge-sharing AsSr3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the third As3- site, As3- is bonded to three Sr2+ and three Ga2+ atoms to form a mixture of corner and edge-sharing AsSr3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the fourth As3- site, As3- is bonded to three Sr2+ and three Ga2+ atoms to form a mixture of corner and edge-sharing AsSr3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 0–78°.
DOI: 10.17188/1313733
title: Materials Data on Tm(Al2Cr)4 by Materials Project

description: Tm(CrAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Tm–Cr bond lengths are 3.39 Å. There are four shorter (2.98 Å) and eight longer (3.20 Å) Tm–Al bond lengths. Cr is bonded to two equivalent Tm, two equivalent Cr, and eight Al atoms to form distorted CrTm2Al8Cr2 cuboctahedra that share corners with eight equivalent AlTm2Al6Cr4 cuboctahedra, corners with ten equivalent CrTm2Al8Cr2 cuboctahedra, edges with four equivalent CrTm2Al8Cr2 cuboctahedra, edges with four equivalent AlTm2Al6Cr4 cuboctahedra, faces with six equivalent CrTm2Al8Cr2 cuboctahedra, and faces with eight equivalent AlTm2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.53 Å. There are four shorter (2.57 Å) and four longer (2.67 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Tm, four equivalent Cr, and six Al atoms to form distorted AlTm2Al6Cr4 cuboctahedra that share corners with eight equivalent CrTm2Al8Cr2 cuboctahedra, corners with ten equivalent AlTm2Al6Cr4 cuboctahedra, edges with three equivalent AlTm2Al6Cr4 cuboctahedra, edges with four equivalent CrTm2Al8Cr2 cuboctahedra, faces with seven equivalent AlTm2Al6Cr4 cuboctahedra, and faces with eight equivalent CrTm2Al8Cr2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.88 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Tm, four equivalent Cr, and five Al atoms. The Al–Al bond length is 2.92 Å.
DOI: 10.17188/1313734
title: Materials Data on LiTb3 by Materials Project

description: LiTb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Tb atoms to form LiTb12 cuboctahedra that share corners with six equivalent LiTb12 cuboctahedra, corners with twelve equivalent TbLi4Tb8 cuboctahedra, edges with eighteen equivalent TbLi4Tb8 cuboctahedra, faces with eight equivalent LiTb12 cuboctahedra, and faces with twelve equivalent TbLi4Tb8 cuboctahedra. There are six shorter (3.42 Å) and six longer (3.51 Å) Li–Tb bond lengths. Tb is bonded to four equivalent Li and eight equivalent Tb atoms to form TbLi4Tb8 cuboctahedra that share corners with four equivalent LiTb12 cuboctahedra, corners with fourteen equivalent TbLi4Tb8 cuboctahedra, edges with six equivalent LiTb12 cuboctahedra, edges with twelve equivalent TbLi4Tb8 cuboctahedra, faces with four equivalent LiTb12 cuboctahedra, and faces with sixteen equivalent TbLi4Tb8 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.45–3.56 Å.
DOI: 10.17188/1313735
title: Materials Data on Tl3Cr by Materials Project

description: CrTl3 is alpha Samarium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr is bonded to twelve equivalent Tl atoms to form CrTl12 cuboctahedra that share corners with six equivalent CrTl12 cuboctahedra, corners with twelve equivalent TlTl8Cr4 cuboctahedra, edges with eighteen equivalent TlTl8Cr4 cuboctahedra, faces with eight equivalent CrTl12 cuboctahedra, and faces with twelve equivalent TlTl8Cr4 cuboctahedra. There are six shorter (3.32 Å) and six longer (3.35 Å) Cr–Tl bond lengths. Tl is bonded to four equivalent Cr and eight equivalent Tl atoms to form TlTl8Cr4 cuboctahedra that share corners with four equivalent CrTl12 cuboctahedra, corners with fourteen equivalent TlTl8Cr4 cuboctahedra, edges with six equivalent CrTl12 cuboctahedra, edges with twelve equivalent TlTl8Cr4 cuboctahedra, faces with four equivalent CrTl12 cuboctahedra, and faces with sixteen equivalent TlTl8Cr4 cuboctahedra. There are a spread of Tl–Tl bond distances ranging from 3.27–3.43 Å.
DOI: 10.17188/1313736
title: Materials Data on UZn3 by Materials Project

description: UZn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U is bonded to twelve equivalent Zn atoms to form a mixture of distorted corner and face-sharing UZn12 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.17 Å) U–Zn bond lengths. Zn is bonded in a 10-coordinate geometry to four equivalent U and six equivalent Zn atoms. There are four shorter (2.74 Å) and two longer (2.85 Å) Zn–Zn bond lengths.
DOI: 10.17188/1313737
title: Materials Data on TbY3 by Materials Project

description: TbY3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Y atoms to form TbY12 cuboctahedra that share corners with twelve equivalent TbY12 cuboctahedra, edges with twenty-four equivalent YTb4Y8 cuboctahedra, faces with six equivalent TbY12 cuboctahedra, and faces with twelve equivalent YTb4Y8 cuboctahedra. All Tb–Y bond lengths are 3.57 Å. Y is bonded to four equivalent Tb and eight equivalent Y atoms to form YTb4Y8 cuboctahedra that share corners with twelve equivalent YTb4Y8 cuboctahedra, edges with eight equivalent TbY12 cuboctahedra, edges with sixteen equivalent YTb4Y8 cuboctahedra, faces with four equivalent TbY12 cuboctahedra, and faces with fourteen equivalent YTb4Y8 cuboctahedra. All Y–Y bond lengths are 3.57 Å.
DOI: 10.17188/1313738
title: Materials Data on YbMgO3 by Materials Project

description: MgYbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. 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 YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 1.94 Å. Yb is bonded to twelve equivalent O atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All Yb–O bond lengths are 2.75 Å. O is bonded in a distorted linear geometry to two equivalent Mg and four equivalent Yb atoms.
DOI: 10.17188/1313739
title: Materials Data on TbY3 by Materials Project

description: TbY3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Y atoms to form TbY12 cuboctahedra that share corners with four equivalent TbY12 cuboctahedra, corners with eight equivalent YTb4Y8 cuboctahedra, edges with eight equivalent TbY12 cuboctahedra, edges with sixteen equivalent YTb4Y8 cuboctahedra, faces with four equivalent TbY12 cuboctahedra, and faces with fourteen YTb4Y8 cuboctahedra. All Tb–Y bond lengths are 3.58 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Tb and eight Y atoms to form YTb4Y8 cuboctahedra that share corners with twelve equivalent YTb4Y8 cuboctahedra, edges with eight equivalent TbY12 cuboctahedra, edges with sixteen YTb4Y8 cuboctahedra, faces with four equivalent TbY12 cuboctahedra, and faces with fourteen YTb4Y8 cuboctahedra. All Y–Y bond lengths are 3.58 Å. In the second Y site, Y is bonded to four equivalent Tb and eight equivalent Y atoms to form YTb4Y8 cuboctahedra that share corners with four equivalent YTb4Y8 cuboctahedra, corners with eight equivalent TbY12 cuboctahedra, edges with twenty-four YTb4Y8 cuboctahedra, faces with six equivalent TbY12 cuboctahedra, and faces with twelve YTb4Y8 cuboctahedra.
DOI: 10.17188/1313740
title: Materials Data on YbLuTl2 by Materials Project

description: LuYbTl2 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 Tl atoms. All Lu–Tl bond lengths are 3.29 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Yb–Tl bond lengths are 3.29 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Yb atoms.