cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746761
title: Materials Data on Yb(Al5Re)2 by Materials Project

description: Yb(ReAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 2-coordinate geometry to four Re and sixteen Al atoms. There are two shorter (3.44 Å) and two longer (3.51 Å) Yb–Re bond lengths. There are a spread of Yb–Al bond distances ranging from 3.05–3.54 Å. In the second Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Re and fourteen Al atoms. All Yb–Re bond lengths are 3.53 Å. There are a spread of Yb–Al bond distances ranging from 3.11–3.30 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 10-coordinate geometry to two Yb and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.56–2.79 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.57–2.75 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Re, and four Al atoms. There are two shorter (2.75 Å) and two longer (3.10 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to one Yb, two equivalent Re, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.92 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.04 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to one Yb, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.83–3.13 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Yb, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.59–3.01 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Yb, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.00 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one Yb, two equivalent Re, and eight Al atoms. There are two shorter (2.81 Å) and two longer (3.05 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 10-coordinate geometry to one Yb, two equivalent Re, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.90 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Yb, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.71 Å. In the tenth Al site, Al is bonded in a 11-coordinate geometry to one Yb, two equivalent Re, and eight Al atoms. Both Al–Al bond lengths are 2.95 Å. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Yb, two Re, and four Al atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Yb, two Re, and four Al atoms.
DOI: 10.17188/1746762
title: Materials Data on LuMg2Mo3S8 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: 10.17188/1746763
title: Materials Data on AlCdCl4 by Materials Project

description: CdAlCl4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two CdAlCl4 sheets oriented in the (0, 0, 1) direction. Cd is bonded in a distorted rectangular see-saw-like geometry to three Cl atoms. There are two shorter (2.76 Å) and one longer (2.79 Å) Cd–Cl bond lengths. Al is bonded in a tetrahedral geometry to four Cl atoms. There are one shorter (2.11 Å) and three longer (2.18 Å) Al–Cl bond lengths. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one Cd and one Al atom. In the second Cl site, Cl is bonded in a water-like geometry to one Cd and one Al atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fourth Cl site, Cl is bonded in a water-like geometry to one Cd and one Al atom.
DOI: 10.17188/1746764
title: Materials Data on VS2 by Materials Project

description: VS2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one vanadium molecule and two S sheets oriented in the (0, 0, 1) direction. In each S sheet, S2- is bonded in a square co-planar geometry to four equivalent S2- atoms. There are two shorter (2.33 Å) and two longer (2.36 Å) S–S bond lengths.
DOI: 10.17188/1746766
title: Materials Data on SmSbPd by Materials Project

description: SmPdSb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Sb atoms. There are three shorter (3.00 Å) and three longer (3.64 Å) Sm–Pd bond lengths. There are three shorter (3.19 Å) and three longer (3.40 Å) Sm–Sb bond lengths. Pd is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Sb atoms. There are three shorter (2.79 Å) and one longer (3.04 Å) Pd–Sb bond lengths. Sb is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Pd atoms.
DOI: 10.17188/1746767
title: Materials Data on LaZnHg2 by Materials Project

description: LaHg2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaHg2Zn ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to two equivalent Hg atoms. Both La–Hg bond lengths are 3.16 Å. Hg is bonded in a linear geometry to one La and one Zn atom. The Hg–Zn bond length is 2.80 Å. Zn is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1746768
title: Materials Data on Cs2LiNdI6 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: 10.17188/1746769
title: Materials Data on CsMnF4 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: 10.17188/1746770
title: Materials Data on BiSbSe3 by Materials Project

description: BiSbSe3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two BiSbSe3 sheets oriented in the (0, 0, 1) direction. Bi3+ is bonded to six Se2- atoms to form distorted BiSe6 octahedra that share corners with two equivalent SbSe5 square pyramids, edges with four equivalent BiSe6 octahedra, and edges with three equivalent SbSe5 square pyramids. There are a spread of Bi–Se bond distances ranging from 2.82–3.22 Å. Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with four equivalent SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Sb–Se bond distances ranging from 2.64–3.11 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Bi3+ and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Bi3+ and three equivalent Sb3+ atoms to form distorted edge-sharing SeBi2Sb3 square pyramids.
DOI: 10.17188/1746771
title: Materials Data on NaCo2H3(SeO5)2 by Materials Project

description: NaCo2H3(SeO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.97 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four SeO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.20 Å. There are three 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 0.99 Å. In the second 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 third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Co2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Co2+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Co2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Co2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Na1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Na1+ and one Se6+ atom.
DOI: 10.17188/1746772
title: Materials Data on AlBi3F15 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: 10.17188/1746773
title: Materials Data on K2SnCl4O by Materials Project

description: K2SnOCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to one O2- and seven Cl1- atoms. The K–O bond length is 2.82 Å. There are a spread of K–Cl bond distances ranging from 3.25–3.57 Å. Sn4+ is bonded in a distorted trigonal bipyramidal geometry to one O2- and four Cl1- atoms. The Sn–O bond length is 1.91 Å. There are a spread of Sn–Cl bond distances ranging from 2.45–2.65 Å. O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Sn4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Sn4+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Sn4+ atom.
DOI: 10.17188/1746774
title: Materials Data on CaYZn2 by Materials Project

description: CaYZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaYZn2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Zn atoms. Both Ca–Zn bond lengths are 3.16 Å. Y is bonded in a linear geometry to two equivalent Zn atoms. Both Y–Zn bond lengths are 3.02 Å. Zn is bonded in a linear geometry to one Ca and one Y atom.
DOI: 10.17188/1746776
title: Materials Data on SrLaMgRuO6 by Materials Project

description: SrMgLaRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.06 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are three shorter (2.08 Å) and three longer (2.09 Å) Mg–O bond lengths. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.89 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Ru–O bond distances ranging from 1.97–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, two equivalent La3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, two equivalent La3+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ru5+ atom.
DOI: 10.17188/1746777
title: Materials Data on CeMnCrSi2 by Materials Project

description: CeCrMnSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.11 Å. Cr3+ is bonded to four equivalent Si4- atoms to form CrSi4 tetrahedra that share corners with four equivalent CrSi4 tetrahedra and edges with four equivalent MnSi4 tetrahedra. All Cr–Si bond lengths are 2.40 Å. Mn2+ is bonded to four equivalent Si4- atoms to form MnSi4 tetrahedra that share corners with four equivalent MnSi4 tetrahedra and edges with four equivalent CrSi4 tetrahedra. All Mn–Si bond lengths are 2.40 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, two equivalent Cr3+, two equivalent Mn2+, and one Si4- atom. The Si–Si bond length is 2.52 Å.
DOI: 10.17188/1746778
title: Materials Data on Cr12Ga2(CoS8)3 by Materials Project

description: Cr12Ga2(CoS8)3 is beta indium sulfide-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent GaS4 tetrahedra, corners with three CoS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.44 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with five CoS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.41 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one CoS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.46 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are two shorter (2.25 Å) and two longer (2.26 Å) Co–S bond lengths. In the second Co2+ site, Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Co–S bond lengths are 2.26 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are two shorter (2.30 Å) and two longer (2.33 Å) Ga–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom. In the fourth S2- site, S2- is bonded to three equivalent Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga tetrahedra. In the fifth S2- site, S2- is bonded to three Cr3+ and one Co2+ atom to form distorted SCr3Co trigonal pyramids that share corners with three equivalent SCr3Co trigonal pyramids and edges with three SCr3Ga trigonal pyramids. In the sixth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids.
DOI: 10.17188/1746779
title: Materials Data on YScPd2 by Materials Project

description: YScPd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YScPd2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Pd atoms. Both Y–Pd bond lengths are 2.54 Å. Sc is bonded in a linear geometry to two equivalent Pd atoms. Both Sc–Pd bond lengths are 2.51 Å. Pd is bonded in a linear geometry to one Y and one Sc atom.
DOI: 10.17188/1746780
title: Materials Data on ZrScCo2 by Materials Project

description: ScZrCo2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Sc–Co bond lengths are 2.75 Å. Zr is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Zr–Co bond lengths are 2.75 Å. Co is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Zr atoms.
DOI: 10.17188/1746781
title: Materials Data on Li2Ni3TeO8 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: 10.17188/1746782
title: Materials Data on Fe(PO3)3 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: 10.17188/1746783
title: Materials Data on Mn2CrNiSb2 by Materials Project

description: CrMn2NiSb2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr is bonded to six Mn and four Sb atoms to form distorted CrMn6Sb4 tetrahedra that share corners with four equivalent MnCr3Ni3Sb4 tetrahedra, edges with six MnCr3Ni3Sb4 tetrahedra, and faces with six equivalent CrMn6Sb4 tetrahedra. There are three shorter (3.00 Å) and three longer (3.02 Å) Cr–Mn bond lengths. All Cr–Sb bond lengths are 2.64 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Cr, three equivalent Ni, and four Sb atoms to form distorted MnCr3Ni3Sb4 tetrahedra that share corners with six equivalent MnCr3Ni3Sb4 tetrahedra, edges with three equivalent CrMn6Sb4 tetrahedra, and faces with twelve MnCr3Ni3Sb4 tetrahedra. All Mn–Ni bond lengths are 3.02 Å. There are three shorter (2.63 Å) and one longer (2.66 Å) Mn–Sb bond lengths. In the second Mn site, Mn is bonded to three equivalent Cr, three equivalent Ni, and four Sb atoms to form distorted MnCr3Ni3Sb4 tetrahedra that share corners with four equivalent CrMn6Sb4 tetrahedra, corners with six equivalent MnCr3Ni3Sb4 tetrahedra, edges with three equivalent CrMn6Sb4 tetrahedra, and faces with twelve MnCr3Ni3Sb4 tetrahedra. All Mn–Ni bond lengths are 3.05 Å. There are three shorter (2.59 Å) and one longer (2.61 Å) Mn–Sb bond lengths. Ni is bonded in a 10-coordinate geometry to six Mn and four Sb atoms. There are three shorter (2.59 Å) and one longer (2.60 Å) Ni–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to three equivalent Cr, four Mn, and one Ni atom. In the second Sb site, Sb is bonded in a body-centered cubic geometry to one Cr, four Mn, and three equivalent Ni atoms.
DOI: 10.17188/1746784
title: Materials Data on ZnCdAu2 by Materials Project

description: Au2CdZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Au2CdZn ribbons oriented in the (1, 0, 0) direction. Au is bonded in a linear geometry to one Cd and one Zn atom. The Au–Cd bond length is 2.62 Å. The Au–Zn bond length is 2.54 Å. Cd is bonded in a linear geometry to two equivalent Au atoms. Zn is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1746785
title: Materials Data on LiV(SiO3)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: 10.17188/1746786
title: Materials Data on TmSI by Materials Project

description: TmSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a trigonal planar geometry to three S2- and six I1- atoms. There are two shorter (2.58 Å) and one longer (2.59 Å) Tm–S bond lengths. There are a spread of Tm–I bond distances ranging from 3.60–3.65 Å. In the second Tm3+ site, Tm3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Tm–S bond lengths are 2.58 Å. All Tm–I bond lengths are 3.65 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Tm3+ and six I1- atoms. There are four shorter (3.64 Å) and two longer (3.65 Å) S–I bond lengths. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Tm3+ and six equivalent I1- atoms. All S–I bond lengths are 3.62 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Tm3+ and six S2- atoms to form a mixture of distorted edge and face-sharing ITm6S6 cuboctahedra. In the second I1- site, I1- is bonded to six equivalent Tm3+ and six equivalent S2- atoms to form a mixture of distorted edge and face-sharing ITm6S6 cuboctahedra.
DOI: 10.17188/1746787
title: Materials Data on Na2CoSiCO7 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