cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1731778
title: Materials Data on K3TaO2F7 by Materials Project

description: K3TaO2F7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent F atoms. There are two shorter (2.63 Å) and two longer (2.71 Å) K–F bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to one O and seven F atoms. The K–O bond length is 3.00 Å. There are a spread of K–F bond distances ranging from 2.51–3.19 Å. Ta is bonded in a distorted pentagonal bipyramidal geometry to two equivalent O and five F atoms. Both Ta–O bond lengths are 2.12 Å. There are a spread of Ta–F bond distances ranging from 1.92–1.95 Å. O is bonded in a 3-coordinate geometry to one K, one Ta, and one O atom. The O–O bond length is 1.35 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to two equivalent K and one Ta atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent K and one Ta atom. In the third F site, F is bonded to four K atoms to form a mixture of distorted edge and corner-sharing FK4 trigonal pyramids. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two equivalent K and one Ta atom. In the fifth F site, F is bonded in a distorted single-bond geometry to two equivalent K and one Ta atom.
DOI: 10.17188/1731780
title: Materials Data on K3Ce(AsO4)2 by Materials Project

description: K3Ce(AsO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.40 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.36 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.14 Å. Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.70 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ce3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ce3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ce3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Ce3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ce3+, and one As5+ atom.
DOI: 10.17188/1731781
title: Materials Data on FeCoGe by Materials Project

description: CoFeGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded in a 5-coordinate geometry to six equivalent Co and five equivalent Ge atoms. All Fe–Co bond lengths are 2.66 Å. There are three shorter (2.35 Å) and two longer (2.49 Å) Fe–Ge bond lengths. Co is bonded in a 6-coordinate geometry to six equivalent Fe, two equivalent Co, and six equivalent Ge atoms. Both Co–Co bond lengths are 2.49 Å. All Co–Ge bond lengths are 2.66 Å. Ge is bonded in a 5-coordinate geometry to five equivalent Fe and six equivalent Co atoms.
DOI: 10.17188/1731782
title: Materials Data on In5(SiN3)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1731785
title: Materials Data on Ba2BiBr by Materials Project

description: Ba2BiBr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2BiBr ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to one Bi and one Br atom. The Ba–Bi bond length is 3.17 Å. The Ba–Br bond length is 3.33 Å. Bi is bonded in a linear geometry to two equivalent Ba atoms. Br is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1731787
title: Materials Data on LaTb3(Mo2O7)2 by Materials Project

description: Tb3La(Mo2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.54 Å. La3+ is bonded to eight O2- atoms to form LaO8 hexagonal bipyramids that share edges with six equivalent MoO6 octahedra. There are two shorter (2.33 Å) and six longer (2.57 Å) La–O bond lengths. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six equivalent O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mo–O bond lengths are 2.14 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra and edges with two equivalent LaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are two shorter (2.03 Å) and four longer (2.07 Å) Mo–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Tb3+ and one La3+ atom to form a mixture of edge and corner-sharing OLaTb3 tetrahedra. In the second O2- site, O2- is bonded to one Tb3+, one La3+, and two equivalent Mo4+ atoms to form a mixture of distorted edge and corner-sharing OLaTbMo2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Tb3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing OTb2Mo2 tetrahedra.
DOI: 10.17188/1731789
title: Materials Data on Ba3Ge5 by Materials Project

description: Ba3Ge5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.39–3.70 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.42–3.61 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms. There are one shorter (2.64 Å) and two longer (2.65 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Ba and four Ge atoms. Both Ge–Ge bond lengths are 2.74 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms.
DOI: 10.17188/1731790
title: Materials Data on LaSm3Cr4O12 by Materials Project

description: Sm3LaCr4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.78 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.74 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.72 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.79 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sm3+, one La3+, and two Cr3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sm3+, one La3+, and two Cr3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sm3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sm3+, one La3+, and two Cr3+ atoms. In the fifth O2- site, O2- is bonded to one Sm3+, one La3+, and two equivalent Cr3+ atoms to form distorted corner-sharing OLaSmCr2 tetrahedra. In the sixth O2- site, O2- is bonded to one Sm3+, one La3+, and two equivalent Cr3+ atoms to form distorted corner-sharing OLaSmCr2 tetrahedra. In the seventh O2- site, O2- is bonded to two Sm3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OSm2Cr2 tetrahedra. In the eighth O2- site, O2- is bonded to two Sm3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OSm2Cr2 tetrahedra.
DOI: 10.17188/1731791
title: Materials Data on IrC4 by Materials Project

description: IrC4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ir4+ is bonded to six C1- atoms to form distorted IrC6 octahedra that share corners with two equivalent IrC6 octahedra, corners with fourteen CIr2C2 tetrahedra, and an edgeedge with one IrC6 octahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of Ir–C bond distances ranging from 2.09–2.41 Å. There are four inequivalent C1- sites. In the first C1- site, C1- is bonded to two equivalent Ir4+ and two C1- atoms to form CIr2C2 tetrahedra that share corners with three equivalent IrC6 octahedra and corners with thirteen CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–73°. There is one shorter (1.47 Å) and one longer (1.52 Å) C–C bond length. In the second C1- site, C1- is bonded to one Ir4+ and three C1- atoms to form CIrC3 tetrahedra that share corners with four equivalent IrC6 octahedra and corners with ten CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 65–78°. There is one shorter (1.48 Å) and one longer (1.49 Å) C–C bond length. In the third C1- site, C1- is bonded to one Ir4+ and three C1- atoms to form CIrC3 tetrahedra that share corners with four equivalent IrC6 octahedra and corners with ten CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 63–75°. The C–C bond length is 1.47 Å. In the fourth C1- site, C1- is bonded to two equivalent Ir4+ and two C1- atoms to form CIr2C2 tetrahedra that share corners with three equivalent IrC6 octahedra, corners with eleven CIrC3 tetrahedra, and an edgeedge with one CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 62–79°.
DOI: 10.17188/1731792
title: Materials Data on Mg(ScS2)2 by Materials Project

description: Mg(ScS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.53 Å) and four longer (3.11 Å) Mg–S bond lengths. Sc3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Sc–S bond distances ranging from 2.56–3.07 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Sc3+ atoms.
DOI: 10.17188/1731793
title: Materials Data on Cs2RbScF6 by Materials Project

description: Cs2RbScF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent ScF6 octahedra. All Cs–F bond lengths are 3.38 Å. Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.71 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.04 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Rb1+, and one Sc3+ atom.
DOI: 10.17188/1731795
title: Materials Data on Na2UI6 by Materials Project

description: Na2UI6 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is two-dimensional and consists of two Na2UI6 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with two equivalent NaI6 octahedra, edges with two equivalent NaI6 octahedra, and faces with two equivalent UI6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two shorter (3.17 Å) and four longer (3.37 Å) Na–I bond lengths. U4+ is bonded to six I1- atoms to form UI6 octahedra that share faces with four equivalent NaI6 octahedra. There are four shorter (3.03 Å) and two longer (3.05 Å) U–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one U4+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one U4+ atom.
DOI: 10.17188/1731796
title: Materials Data on Tm2CuGe6 by Materials Project

description: Tm2CuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.95–3.09 Å. In the second Tm site, Tm is bonded in a 8-coordinate geometry to four equivalent Cu and ten Ge atoms. All Tm–Cu bond lengths are 3.07 Å. There are a spread of Tm–Ge bond distances ranging from 3.08–3.37 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Tm and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.30–2.41 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tm, two equivalent Cu, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.85 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Tm and five Ge atoms. All Ge–Ge bond lengths are 2.85 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tm, two equivalent Cu, and five Ge atoms. The Ge–Ge bond length is 2.51 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Tm and five Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Tm, one Cu, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Tm and two equivalent Ge atoms.
DOI: 10.17188/1731797
title: Materials Data on La2MgNbO6 by Materials Project

description: MgLa2NbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Mg–O bond distances ranging from 2.09–2.13 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.85 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Nb–O bond distances ranging from 2.06–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Nb4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Nb4+ atom. In the third O2- site, O2- is bonded to one Mg2+, two equivalent La3+, and one Nb4+ atom to form distorted corner-sharing OLa2MgNb tetrahedra.
DOI: 10.17188/1731798
title: Materials Data on Sb3Au2Xe2F19 by Materials Project

description: Xe2Au2Sb3F19 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Xe2Au2Sb3F19 ribbon oriented in the (0, 1, 1) direction. Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.69 Å. Au is bonded in a distorted T-shaped geometry to one Xe and three F atoms. There are a spread of Au–F bond distances ranging from 2.09–2.25 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.02 Å. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.99 Å. There are nine inequivalent F sites. In the first F site, F is bonded in a linear geometry to two equivalent Au atoms. In the second F site, F is bonded in a bent 150 degrees geometry to one Au and one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a distorted bent 150 degrees geometry to one Au and one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1731799
title: Materials Data on NbTlO3 by Materials Project

description: TlNbO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.85 Å. In the second Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.85 Å. In the third Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.85 Å. In the fourth Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.85 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms.
DOI: 10.17188/1731800
title: Materials Data on Cs2InHgCl6 by Materials Project

description: Cs2HgInCl6 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 HgCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 3.86 Å. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.87 Å. In2+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.59 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Hg2+, and one In2+ atom.
DOI: 10.17188/1731801
title: Materials Data on Cs3Mo2N5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1731802
title: Materials Data on Sr2TlZn by Materials Project

description: Sr2ZnTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2ZnTl ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to one Zn and one Tl atom. The Sr–Zn bond length is 3.46 Å. The Sr–Tl bond length is 3.21 Å. Zn is bonded in a linear geometry to two equivalent Sr atoms. Tl is bonded in a linear geometry to two equivalent Sr atoms.