cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747758
title: Materials Data on MgCd3(CO3)4 by Materials Project

description: MgCd3(CO3)4 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Mg–O bond lengths are 2.13 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six equivalent O2- atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Cd–O bond lengths are 2.32 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent MgO6 octahedra and corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are three shorter (2.33 Å) and three longer (2.37 Å) Cd–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cd2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one C4+ atom.
DOI: 10.17188/1747759
title: Materials Data on MnSiAs2 by Materials Project

description: MnSiAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent As3- atoms to form MnAs4 tetrahedra that share corners with four equivalent MnAs4 tetrahedra and corners with eight equivalent SiAs4 tetrahedra. All Mn–As bond lengths are 2.55 Å. Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with four equivalent SiAs4 tetrahedra and corners with eight equivalent MnAs4 tetrahedra. All Si–As bond lengths are 2.40 Å. As3- is bonded to two equivalent Mn2+ and two equivalent Si4+ atoms to form corner-sharing AsMn2Si2 tetrahedra.
DOI: 10.17188/1747760
title: Materials Data on Sr2(AlAg)5 by Materials Project

description: Sr2(AgAl)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted hexagonal planar geometry to six Ag and twelve Al atoms. There are two shorter (3.17 Å) and four longer (3.23 Å) Sr–Ag bond lengths. There are four shorter (3.56 Å) and eight longer (3.66 Å) Sr–Al bond lengths. In the second Sr site, Sr is bonded in a 6-coordinate geometry to ten Ag and eight equivalent Al atoms. There are a spread of Sr–Ag bond distances ranging from 3.32–3.56 Å. All Sr–Al bond lengths are 3.63 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to three Sr, two equivalent Ag, and four equivalent Al atoms. Both Ag–Ag bond lengths are 2.91 Å. All Ag–Al bond lengths are 2.73 Å. In the second Ag site, Ag is bonded in a 12-coordinate geometry to three Sr and six Al atoms. There are four shorter (2.77 Å) and two longer (2.81 Å) Ag–Al bond lengths. In the third Ag site, Ag is bonded to four equivalent Sr, four equivalent Ag, and four equivalent Al atoms to form AgSr4Al4Ag4 cuboctahedra that share corners with four equivalent AgSr4Al4Ag4 cuboctahedra, corners with four equivalent AlSr4Al4Ag4 cuboctahedra, edges with two equivalent AgSr4Al4Ag4 cuboctahedra, and faces with two equivalent AgSr4Al4Ag4 cuboctahedra. All Ag–Al bond lengths are 2.85 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Sr, four equivalent Ag, and four equivalent Al atoms to form distorted AlSr4Al4Ag4 cuboctahedra that share corners with four equivalent AgSr4Al4Ag4 cuboctahedra, corners with four equivalent AlSr4Al4Ag4 cuboctahedra, edges with two equivalent AlSr4Al4Ag4 cuboctahedra, and faces with two equivalent AlSr4Al4Ag4 cuboctahedra. All Al–Al bond lengths are 2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four Sr, five Ag, and three Al atoms. There are one shorter (2.74 Å) and one longer (2.77 Å) Al–Al bond lengths.
DOI: 10.17188/1747761
title: Materials Data on Y15C19 by Materials Project

description: Y15C19 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing YC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Y–C bond distances ranging from 2.51–2.71 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Y–C bond distances ranging from 2.34–2.78 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Y–C bond distances ranging from 2.34–2.82 Å. In the fourth Y3+ site, Y3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing YC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–C bond distances ranging from 2.59–2.63 Å. In the fifth Y3+ site, Y3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing YC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.53 Å) and four longer (2.63 Å) Y–C bond lengths. There are six inequivalent C+2.37- sites. In the first C+2.37- site, C+2.37- is bonded to six Y3+ atoms to form CY6 octahedra that share corners with six CY6 octahedra and edges with twelve CY5C octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C+2.37- site, C+2.37- is bonded to five Y3+ and one C+2.37- atom to form distorted CY5C octahedra that share corners with seven CY5C octahedra and edges with eight CY6 octahedra. The corner-sharing octahedra tilt angles range from 0–90°. The C–C bond length is 1.35 Å. In the third C+2.37- site, C+2.37- is bonded in a 6-coordinate geometry to four Y3+ and two C+2.37- atoms. The C–C bond length is 1.34 Å. In the fourth C+2.37- site, C+2.37- is bonded to five Y3+ and one C+2.37- atom to form distorted CY5C octahedra that share corners with seven CY5C octahedra and edges with eight CY6 octahedra. The corner-sharing octahedra tilt angles range from 2–92°. In the fifth C+2.37- site, C+2.37- is bonded to six Y3+ atoms to form a mixture of edge and corner-sharing CY6 octahedra. The corner-sharing octahedra tilt angles range from 0–92°. In the sixth C+2.37- site, C+2.37- is bonded to six Y3+ atoms to form a mixture of edge and corner-sharing CY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1747762
title: Materials Data on UH5Se2O9 by Materials Project

description: UHSe2O9(H2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight hydrogen molecules and one UHSe2O9 sheet oriented in the (-1, 0, 2) direction. In the UHSe2O9 sheet, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.47 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.63–1.70 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.79 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U5+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one U5+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Se4+ atom.
DOI: 10.17188/1747763
title: Materials Data on Mg2MnGa3 by Materials Project

description: Mg2MnGa3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Mg, three equivalent Mn, and nine Ga atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.24 Å. There are one shorter (3.09 Å) and two longer (3.15 Å) Mg–Mn bond lengths. There are a spread of Mg–Ga bond distances ranging from 2.89–3.16 Å. Mn is bonded to six equivalent Mg and six Ga atoms to form distorted MnMg6Ga6 cuboctahedra that share corners with four equivalent GaMg6Mn2Ga4 cuboctahedra, corners with six equivalent MnMg6Ga6 cuboctahedra, edges with six equivalent MnMg6Ga6 cuboctahedra, and faces with six equivalent GaMg6Mn2Ga4 cuboctahedra. There are a spread of Mn–Ga bond distances ranging from 2.53–2.59 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to six equivalent Mg, two equivalent Mn, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.86 Å. In the second Ga site, Ga is bonded to six equivalent Mg, two equivalent Mn, and four equivalent Ga atoms to form distorted GaMg6Mn2Ga4 cuboctahedra that share corners with four equivalent MnMg6Ga6 cuboctahedra, edges with six equivalent GaMg6Mn2Ga4 cuboctahedra, faces with two equivalent GaMg6Mn2Ga4 cuboctahedra, and faces with six equivalent MnMg6Ga6 cuboctahedra.
DOI: 10.17188/1747764
title: Materials Data on CrCoPt2 by Materials Project

description: CrCoPt2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr2+ is bonded in a distorted hexagonal planar geometry to three equivalent Co2+ and three equivalent Pt2- atoms. All Cr–Co bond lengths are 2.46 Å. All Cr–Pt bond lengths are 2.63 Å. Co2+ is bonded in a distorted hexagonal planar geometry to three equivalent Cr2+ and three equivalent Pt2- atoms. All Co–Pt bond lengths are 2.68 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Cr2+ and three equivalent Pt2- atoms. All Pt–Pt bond lengths are 2.94 Å. In the second Pt2- site, Pt2- is bonded to three equivalent Co2+ and nine Pt2- atoms to form a mixture of distorted face, edge, and corner-sharing PtCo3Pt9 cuboctahedra. All Pt–Pt bond lengths are 2.70 Å.
DOI: 10.17188/1747765
title: Materials Data on MgH8C4(NO3)2 by Materials Project

description: MgC4H8(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two MgC4H8(NO3)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.14 Å. In the second Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.32 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.32 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C2+ atom.
DOI: 10.17188/1747766
title: Materials Data on Rb2PdSe2 by Materials Project

description: Rb2PdSe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are two shorter (3.55 Å) and four longer (3.56 Å) Rb–Se bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.53 Å. Se2- is bonded in a 2-coordinate geometry to six equivalent Rb1+ and two equivalent Pd2+ atoms.
DOI: 10.17188/1747767
title: Materials Data on AlFe2Ge by Materials Project

description: Fe2AlGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Fe2AlGe ribbons oriented in the (1, 0, 0) direction. Fe is bonded in a linear geometry to one Al and one Ge atom. The Fe–Al bond length is 2.40 Å. The Fe–Ge bond length is 2.30 Å. Al is bonded in a linear geometry to two equivalent Fe atoms. Ge is bonded in a linear geometry to two equivalent Fe atoms.
DOI: 10.17188/1747768
title: Materials Data on HgTe2(OF5)2 by Materials Project

description: HgTe2(OF5)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two HgTe2(OF5)2 ribbons oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 2-coordinate geometry to four equivalent O2- and two equivalent F1- atoms. There are two shorter (2.06 Å) and two longer (2.81 Å) Hg–O bond lengths. Both Hg–F bond lengths are 2.98 Å. Te6+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.90 Å. There are a spread of Te–F bond distances ranging from 1.87–1.90 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Hg2+ and one Te6+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.
DOI: 10.17188/1747769
title: Materials Data on Ta2MoIr by Materials Project

description: Ta2MoIr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2MoIr ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Mo and one Ir atom. The Ta–Mo bond length is 2.23 Å. The Ta–Ir bond length is 2.31 Å. Mo is bonded in a linear geometry to two equivalent Ta atoms. Ir is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1747770
title: Materials Data on CsTiH24(SO10)2 by Materials Project

description: CsTiH12(SO10)2(H2)6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of twenty-four dihydrogen molecules and one CsTiH12(SO10)2 framework. In the CsTiH12(SO10)2 framework, Cs1+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.02 Å. Ti3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ti–O bond lengths are 2.08 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.44 Å) and three longer (1.86 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and one O2- atom. The O–O bond length is 1.39 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one H1+, one S6+, and one O2- atom.
DOI: 10.17188/1747771
title: Materials Data on Gd(AlCu)6 by Materials Project

description: Gd(CuAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve Cu and eight Al atoms. There are four shorter (3.22 Å) and eight longer (3.31 Å) Gd–Cu bond lengths. There are a spread of Gd–Al bond distances ranging from 2.98–3.10 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Gd, four Cu, and six Al atoms. There are two shorter (2.53 Å) and two longer (2.54 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.53–2.66 Å. In the second Cu site, Cu is bonded to two equivalent Gd, four equivalent Cu, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing CuGd2Al6Cu4 cuboctahedra. There are a spread of Cu–Al bond distances ranging from 2.65–2.74 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Gd, six Cu, and three Al atoms. There are one shorter (2.63 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Gd, six Cu, and three Al atoms. There are one shorter (2.64 Å) and two longer (2.90 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd, six Cu, and four Al atoms.
DOI: 10.17188/1747772
title: Materials Data on Mn6Zn2CN by Materials Project

description: Mn6Zn2CN is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to four equivalent Zn, one C, and one N atom. All Mn–Zn bond lengths are 2.74 Å. The Mn–C bond length is 1.91 Å. The Mn–N bond length is 1.89 Å. In the second Mn site, Mn is bonded in a linear geometry to four equivalent Zn and two equivalent N atoms. All Mn–Zn bond lengths are 2.72 Å. Both Mn–N bond lengths are 1.94 Å. In the third Mn site, Mn is bonded in a linear geometry to four equivalent Zn and two equivalent C atoms. All Mn–Zn bond lengths are 2.71 Å. Both Mn–C bond lengths are 1.94 Å. Zn is bonded to twelve Mn atoms to form ZnMn12 cuboctahedra that share corners with twelve equivalent ZnMn12 cuboctahedra, faces with six equivalent ZnMn12 cuboctahedra, faces with four equivalent CMn6 octahedra, and faces with four equivalent NMn6 octahedra. C is bonded to six Mn atoms to form CMn6 octahedra that share corners with two equivalent NMn6 octahedra, corners with four equivalent CMn6 octahedra, and faces with eight equivalent ZnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. N is bonded to six Mn atoms to form NMn6 octahedra that share corners with two equivalent CMn6 octahedra, corners with four equivalent NMn6 octahedra, and faces with eight equivalent ZnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1747773
title: Materials Data on SmCo12 by Materials Project

description: SmCo12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve Co atoms to form face-sharing SmCo12 cuboctahedra. There are four shorter (2.71 Å) and eight longer (2.91 Å) Sm–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to two equivalent Sm and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.93 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eleven Co atoms. There are a spread of Co–Co bond distances ranging from 2.26–2.60 Å. In the third Co site, Co is bonded in a 5-coordinate geometry to one Sm and ten Co atoms. Both Co–Co bond lengths are 2.23 Å.
DOI: 10.17188/1747774
title: Materials Data on Cs2NaTlCl6 by Materials Project

description: Cs2NaTlCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent TlCl6 octahedra. All Cs–Cl bond lengths are 3.85 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.81 Å. Tl3+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.63 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Tl3+ atom.