cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1316587
title: Materials Data on CaBO3 by Materials Project

description: CaBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Ca–O bond lengths are 2.46 Å. B is bonded to six equivalent O atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.74 Å. O is bonded to four equivalent Ca and two equivalent B atoms to form a mixture of distorted edge, corner, and face-sharing OCa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1316588
title: Materials Data on Cr3CdTe4 by Materials Project

description: Cr3CdTe4 is Lavarevi\'{c}ite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cr2+ is bonded to four equivalent Te2- atoms to form CrTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with eight equivalent CrTe4 tetrahedra. All Cr–Te bond lengths are 2.71 Å. Cd2+ is bonded to four equivalent Te2- atoms to form CdTe4 tetrahedra that share corners with twelve equivalent CrTe4 tetrahedra. All Cd–Te bond lengths are 2.88 Å. Te2- is bonded to three equivalent Cr2+ and one Cd2+ atom to form corner-sharing TeCr3Cd tetrahedra.
DOI: 10.17188/1316589
title: Materials Data on LiErSn by Materials Project

description: LiErSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to six Er and four Sn atoms. There are a spread of Li–Er bond distances ranging from 3.11–3.41 Å. There are a spread of Li–Sn bond distances ranging from 2.70–3.21 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Er and four Sn atoms. There are three shorter (3.16 Å) and three longer (3.44 Å) Li–Er bond lengths. There are three shorter (2.73 Å) and one longer (2.95 Å) Li–Sn bond lengths. There are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.18 Å) and three longer (3.33 Å) Er–Sn bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.17–3.35 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Er atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Er atoms.
DOI: 10.17188/1316590
title: Materials Data on Dy2InHg by Materials Project

description: Dy2HgIn 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 four equivalent Hg and four equivalent In atoms. All Dy–Hg bond lengths are 3.25 Å. All Dy–In bond lengths are 3.25 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. In is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1316591
title: Materials Data on Ce2MgAl by Materials Project

description: MgCe2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. All Mg–Ce bond lengths are 3.24 Å. Ce is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Ce–Al bond lengths are 3.24 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1316592
title: Materials Data on PmY by Materials Project

description: PmY crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pm is bonded to six equivalent Pm and six equivalent Y atoms to form PmPm6Y6 cuboctahedra that share corners with eighteen equivalent PmPm6Y6 cuboctahedra, edges with six equivalent PmPm6Y6 cuboctahedra, edges with twelve equivalent YPm6Y6 cuboctahedra, faces with eight equivalent PmPm6Y6 cuboctahedra, and faces with twelve equivalent YPm6Y6 cuboctahedra. All Pm–Pm bond lengths are 3.67 Å. All Pm–Y bond lengths are 3.60 Å. Y is bonded to six equivalent Pm and six equivalent Y atoms to form YPm6Y6 cuboctahedra that share corners with eighteen equivalent YPm6Y6 cuboctahedra, edges with six equivalent YPm6Y6 cuboctahedra, edges with twelve equivalent PmPm6Y6 cuboctahedra, faces with eight equivalent YPm6Y6 cuboctahedra, and faces with twelve equivalent PmPm6Y6 cuboctahedra. All Y–Y bond lengths are 3.67 Å.
DOI: 10.17188/1316593
title: Materials Data on Hf(TlTe)4 by Materials Project

description: Hf(TlTe)4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six Te2- atoms to form face-sharing HfTe6 octahedra. There are three shorter (2.87 Å) and three longer (3.01 Å) Hf–Te bond lengths. In the second Hf4+ site, Hf4+ is bonded to six equivalent Te2- atoms to form face-sharing HfTe6 octahedra. All Hf–Te bond lengths are 2.93 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to two equivalent Tl1+ and three equivalent Te2- atoms. There are one shorter (3.59 Å) and one longer (3.77 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.27–3.42 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to three Tl1+ and seven Te2- atoms. The Tl–Tl bond length is 3.63 Å. There are a spread of Tl–Te bond distances ranging from 3.39–3.95 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one Hf4+ and six Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two Hf4+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1316594
title: Materials Data on EuLu2O4 by Materials Project

description: EuLu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Lu–O bond distances ranging from 2.18–2.31 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Lu–O bond distances ranging from 2.21–2.28 Å. Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.57–2.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and two equivalent Eu2+ atoms to form a mixture of distorted edge and corner-sharing OEu2Lu3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Lu3+ and two equivalent Eu2+ atoms. In the third O2- site, O2- is bonded to three equivalent Lu3+ and two equivalent Eu2+ atoms to form a mixture of edge and corner-sharing OEu2Lu3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Lu3+ and two equivalent Eu2+ atoms.
DOI: 10.17188/1316595
title: Materials Data on Ca3Pt2 by Materials Project

description: Ca3Pt2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in an octahedral geometry to six equivalent Pt atoms. All Ca–Pt bond lengths are 3.08 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Ca–Pt bond distances ranging from 2.97–3.27 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Pt atoms. There are three shorter (2.91 Å) and three longer (3.10 Å) Ca–Pt bond lengths. Pt is bonded in a 8-coordinate geometry to eight Ca atoms.
DOI: 10.17188/1316596
title: Materials Data on BaSr3 by Materials Project

description: BaSr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Sr atoms to form BaSr12 cuboctahedra that share corners with six equivalent BaSr12 cuboctahedra, corners with twelve equivalent SrBa4Sr8 cuboctahedra, edges with eighteen equivalent SrBa4Sr8 cuboctahedra, faces with eight equivalent BaSr12 cuboctahedra, and faces with twelve equivalent SrBa4Sr8 cuboctahedra. There are six shorter (4.33 Å) and six longer (4.35 Å) Ba–Sr bond lengths. Sr is bonded to four equivalent Ba and eight equivalent Sr atoms to form SrBa4Sr8 cuboctahedra that share corners with four equivalent BaSr12 cuboctahedra, corners with fourteen equivalent SrBa4Sr8 cuboctahedra, edges with six equivalent BaSr12 cuboctahedra, edges with twelve equivalent SrBa4Sr8 cuboctahedra, faces with four equivalent BaSr12 cuboctahedra, and faces with sixteen equivalent SrBa4Sr8 cuboctahedra. There are two shorter (4.32 Å) and six longer (4.34 Å) Sr–Sr bond lengths.
DOI: 10.17188/1316597
title: Materials Data on YbP5 by Materials Project

description: YbP5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Yb3+ is bonded in a 10-coordinate geometry to ten P+0.60- atoms. There are a spread of Yb–P bond distances ranging from 2.88–3.38 Å. There are three inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two P+0.60- atoms. There are one shorter (2.15 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+0.60- site, P+0.60- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Yb3+ and two equivalent P+0.60- atoms. Both P–P bond lengths are 2.21 Å. In the third P+0.60- site, P+0.60- is bonded to one Yb3+ and three P+0.60- atoms to form distorted edge-sharing PYbP3 trigonal pyramids. The P–P bond length is 2.22 Å.
DOI: 10.17188/1316598
title: Materials Data on CeY3 by Materials Project

description: CeY3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to twelve equivalent Y atoms to form CeY12 cuboctahedra that share corners with twelve equivalent CeY12 cuboctahedra, edges with twenty-four equivalent YCe4Y8 cuboctahedra, faces with six equivalent CeY12 cuboctahedra, and faces with twelve equivalent YCe4Y8 cuboctahedra. All Ce–Y bond lengths are 3.58 Å. Y is bonded to four equivalent Ce and eight equivalent Y atoms to form YCe4Y8 cuboctahedra that share corners with twelve equivalent YCe4Y8 cuboctahedra, edges with eight equivalent CeY12 cuboctahedra, edges with sixteen equivalent YCe4Y8 cuboctahedra, faces with four equivalent CeY12 cuboctahedra, and faces with fourteen equivalent YCe4Y8 cuboctahedra. All Y–Y bond lengths are 3.58 Å.
DOI: 10.17188/1316599
title: Materials Data on CeDyZn2 by Materials Project

description: DyCeZn2 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 Zn atoms. All Dy–Zn bond lengths are 3.13 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ce–Zn bond lengths are 3.13 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Ce atoms.
DOI: 10.17188/1316600
title: Materials Data on CeGe5 by Materials Project

description: CeGe5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to fourteen Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.09–3.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to three equivalent Ce and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.58–2.91 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ce and eight equivalent Ge atoms.
DOI: 10.17188/1316601
title: Materials Data on ErTa3 by Materials Project

description: ErTa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms. There are eight shorter (2.97 Å) and six longer (3.43 Å) Er–Ta bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted body-centered cubic geometry to four equivalent Er and four equivalent Ta atoms. All Ta–Ta bond lengths are 2.97 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to six equivalent Er and eight equivalent Ta atoms.
DOI: 10.17188/1316602
title: Materials Data on Cr3Cu by Materials Project

description: Cu1Cr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded to eight equivalent Cr and four equivalent Cu atoms to form CrCr8Cu4 cuboctahedra that share corners with twelve equivalent CrCr8Cu4 cuboctahedra, edges with eight equivalent CuCr12 cuboctahedra, edges with sixteen equivalent CrCr8Cu4 cuboctahedra, faces with four equivalent CuCr12 cuboctahedra, and faces with fourteen equivalent CrCr8Cu4 cuboctahedra. All Cr–Cr bond lengths are 2.55 Å. All Cr–Cu bond lengths are 2.55 Å. Cu is bonded to twelve equivalent Cr atoms to form CuCr12 cuboctahedra that share corners with twelve equivalent CuCr12 cuboctahedra, edges with twenty-four equivalent CrCr8Cu4 cuboctahedra, faces with six equivalent CuCr12 cuboctahedra, and faces with twelve equivalent CrCr8Cu4 cuboctahedra.
DOI: 10.17188/1316603
title: Materials Data on Cr3Se by Materials Project

description: Cr3Se is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to eight Cr and four equivalent Se atoms to form distorted CrCr8Se4 cuboctahedra that share corners with twelve equivalent CrCr8Se4 cuboctahedra, edges with eight equivalent CrCr8Se4 cuboctahedra, edges with eight equivalent SeCr12 cuboctahedra, faces with four equivalent SeCr12 cuboctahedra, and faces with ten equivalent CrCr8Se4 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.69 Å) Cr–Cr bond lengths. All Cr–Se bond lengths are 2.69 Å. In the second Cr site, Cr is bonded in a square co-planar geometry to eight equivalent Cr and four equivalent Se atoms. All Cr–Se bond lengths are 2.46 Å. Se is bonded to twelve Cr atoms to form SeCr12 cuboctahedra that share corners with four equivalent SeCr12 cuboctahedra, edges with eight equivalent SeCr12 cuboctahedra, edges with sixteen equivalent CrCr8Se4 cuboctahedra, faces with four equivalent SeCr12 cuboctahedra, and faces with eight equivalent CrCr8Se4 cuboctahedra.
DOI: 10.17188/1316604
title: Materials Data on AgAsS by Materials Project

description: AgAsS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag3+ is bonded to one As1- and three equivalent S2- atoms to form AgAsS3 tetrahedra that share a cornercorner with one SAg3As tetrahedra and corners with six equivalent AgAsS3 tetrahedra. The Ag–As bond length is 2.63 Å. There are one shorter (2.55 Å) and two longer (2.57 Å) Ag–S bond lengths. As1- is bonded in a 4-coordinate geometry to one Ag3+, two equivalent As1-, and one S2- atom. Both As–As bond lengths are 2.59 Å. The As–S bond length is 2.25 Å. S2- is bonded to three equivalent Ag3+ and one As1- atom to form SAg3As tetrahedra that share a cornercorner with one AgAsS3 tetrahedra and corners with six equivalent SAg3As tetrahedra.
DOI: 10.17188/1316605
title: Materials Data on Ba3Er by Materials Project

description: Ba3Er is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Er atoms to form BaBa8Er4 cuboctahedra that share corners with twelve equivalent BaBa8Er4 cuboctahedra, edges with eight equivalent ErBa12 cuboctahedra, edges with sixteen BaBa8Er4 cuboctahedra, faces with four equivalent ErBa12 cuboctahedra, and faces with fourteen BaBa8Er4 cuboctahedra. There are four shorter (4.15 Å) and four longer (4.16 Å) Ba–Ba bond lengths. All Ba–Er bond lengths are 4.16 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Er atoms to form BaBa8Er4 cuboctahedra that share corners with four equivalent BaBa8Er4 cuboctahedra, corners with eight equivalent ErBa12 cuboctahedra, edges with twenty-four BaBa8Er4 cuboctahedra, faces with six equivalent ErBa12 cuboctahedra, and faces with twelve BaBa8Er4 cuboctahedra. All Ba–Er bond lengths are 4.15 Å. Er is bonded to twelve Ba atoms to form ErBa12 cuboctahedra that share corners with four equivalent ErBa12 cuboctahedra, corners with eight equivalent BaBa8Er4 cuboctahedra, edges with eight equivalent ErBa12 cuboctahedra, edges with sixteen equivalent BaBa8Er4 cuboctahedra, faces with four equivalent ErBa12 cuboctahedra, and faces with fourteen BaBa8Er4 cuboctahedra.
DOI: 10.17188/1316606
title: Materials Data on CaSn4(PO4)6 by Materials Project

description: CaSn4(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.53 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.07 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.11 Å) Sn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sn4+, and one P5+ atom.
DOI: 10.17188/1316607
title: Materials Data on BeNi3 by Materials Project

description: BeNi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to twelve equivalent Ni atoms to form BeNi12 cuboctahedra that share corners with twelve equivalent BeNi12 cuboctahedra, edges with twenty-four equivalent NiBe4Ni8 cuboctahedra, faces with six equivalent BeNi12 cuboctahedra, and faces with twelve equivalent NiBe4Ni8 cuboctahedra. All Be–Ni bond lengths are 2.42 Å. Ni is bonded to four equivalent Be and eight equivalent Ni atoms to form NiBe4Ni8 cuboctahedra that share corners with twelve equivalent NiBe4Ni8 cuboctahedra, edges with eight equivalent BeNi12 cuboctahedra, edges with sixteen equivalent NiBe4Ni8 cuboctahedra, faces with four equivalent BeNi12 cuboctahedra, and faces with fourteen equivalent NiBe4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å.
DOI: 10.17188/1316608
title: Materials Data on BAs by Materials Project

description: BAs is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. B3+ is bonded to four equivalent As3- atoms to form corner-sharing BAs4 tetrahedra. There are three shorter (2.08 Å) and one longer (2.10 Å) B–As bond lengths. As3- is bonded to four equivalent B3+ atoms to form corner-sharing AsB4 tetrahedra.
DOI: 10.17188/1316609
title: Materials Data on Ba2AgSb by Materials Project

description: Ba2AgSb 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 Ag and four equivalent Sb atoms. All Ba–Ag bond lengths are 3.63 Å. All Ba–Sb bond lengths are 3.63 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. Sb is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1316610
title: Materials Data on BeGaO3 by Materials Project

description: BeGaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent GaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.73 Å. Ga is bonded to twelve equivalent O atoms to form GaO12 cuboctahedra that share corners with twelve equivalent GaO12 cuboctahedra, faces with six equivalent GaO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Ga–O bond lengths are 2.45 Å. O is bonded in a distorted linear geometry to two equivalent Be and four equivalent Ga atoms.
DOI: 10.17188/1316611
title: Materials Data on Ba2TlZn by Materials Project

description: Ba2ZnTl 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 Zn and four equivalent Tl atoms. All Ba–Zn bond lengths are 3.66 Å. All Ba–Tl bond lengths are 3.66 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1316612
title: Materials Data on BaTl3 by Materials Project

description: BaTl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Tl atoms to form a mixture of distorted face and corner-sharing BaTl12 cuboctahedra. There are six shorter (3.62 Å) and six longer (3.90 Å) Ba–Tl bond lengths. Tl is bonded in a 2-coordinate geometry to four equivalent Ba and six equivalent Tl atoms. There are four shorter (3.32 Å) and two longer (3.50 Å) Tl–Tl bond lengths.
DOI: 10.17188/1316613
title: Materials Data on Dy(Al2Cu)4 by Materials Project

description: Dy(CuAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Dy–Cu bond lengths are 3.37 Å. There are four shorter (3.07 Å) and eight longer (3.21 Å) Dy–Al bond lengths. Cu is bonded in a 12-coordinate geometry to two equivalent Dy, two equivalent Cu, and eight Al atoms. Both Cu–Cu bond lengths are 2.57 Å. There are four shorter (2.56 Å) and four longer (2.69 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 Dy, four equivalent Cu, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.82 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Dy, four equivalent Cu, and five Al atoms. The Al–Al bond length is 2.68 Å.
DOI: 10.17188/1316614
title: Materials Data on Ce3Br by Materials Project

description: Ce3Br is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded in a square co-planar geometry to four equivalent Br atoms. All Ce–Br bond lengths are 3.23 Å. Br is bonded to twelve equivalent Ce atoms to form a mixture of face and corner-sharing BrCe12 cuboctahedra.