cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1736842
title: Materials Data on Ca(ErS2)2 by Materials Project

description: Ca(ErS2)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.77–3.24 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. There are a spread of Er–S bond distances ranging from 2.65–2.77 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. There are a spread of Er–S bond distances ranging from 2.65–2.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two Er3+ atoms to form distorted SCa2Er2 tetrahedra that share corners with two equivalent SCaEr4 square pyramids, corners with two equivalent SCa2Er2 tetrahedra, corners with ten SCa2Er3 trigonal bipyramids, edges with two equivalent SCaEr4 square pyramids, and edges with two SCa2Er3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ and three Er3+ atoms to form distorted SCa2Er3 trigonal bipyramids that share corners with two equivalent SCaEr4 square pyramids, corners with five equivalent SCa2Er2 tetrahedra, corners with two equivalent SCa2Er3 trigonal bipyramids, edges with three equivalent SCaEr4 square pyramids, an edgeedge with one SCa2Er2 tetrahedra, and edges with five SCa2Er3 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Ca2+ and three Er3+ atoms to form distorted SCa2Er3 trigonal bipyramids that share corners with six equivalent SCaEr4 square pyramids, corners with five equivalent SCa2Er2 tetrahedra, corners with two equivalent SCa2Er3 trigonal bipyramids, an edgeedge with one SCaEr4 square pyramid, an edgeedge with one SCa2Er2 tetrahedra, and edges with five SCa2Er3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to one Ca2+ and four Er3+ atoms to form distorted SCaEr4 square pyramids that share corners with two equivalent SCa2Er2 tetrahedra, corners with eight SCa2Er3 trigonal bipyramids, edges with two equivalent SCaEr4 square pyramids, edges with two equivalent SCa2Er2 tetrahedra, and edges with four SCa2Er3 trigonal bipyramids.
DOI: 10.25318/1410038301-fra
title: Caractéristiques de la population active, données mensuelles désaisonnalisées

description: Nombre de personnes faisant partie de la population active (emploi et chômage), taux de chômage, taux d'activité et taux d'emploi selon les régions métropolitaines de recensement de Montréal, Toronto et Vancouver. Sont présentées les données de 12 mois plus tôt, du mois précédent et du mois courant, ainsi que la variation sur 12 mois, la variation mensuelle, la variation sur 12 mois en pourcentage et la variation mensuelle en pourcentage. Les données sont aussi disponible pour l'erreur-type de l'estimation, l'erreurtype du changement mensuel et l'erreur-type du changement annuel.
DOI: 10.17188/1736843
title: Materials Data on Mn3O5F 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: 10.17188/1736844
title: Materials Data on Na2FePCO7 by Materials Project

description: Na2FeCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.81 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Fe3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Fe3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Fe3+, and one P5+ atom.
DOI: 10.17188/1736845
title: Materials Data on Al2CoTc by Materials Project

description: TcCoAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TcCoAl2 ribbons oriented in the (1, 0, 0) direction. Tc is bonded in a linear geometry to two equivalent Al atoms. Both Tc–Al bond lengths are 2.45 Å. Co is bonded in a linear geometry to two equivalent Al atoms. Both Co–Al bond lengths are 2.41 Å. Al is bonded in a linear geometry to one Tc and one Co atom.
DOI: 10.17188/1736846
title: Materials Data on LaNb2CuClO7 by Materials Project

description: (CuCl)LaNb2O7 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.87 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.29 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Cu–O bond lengths are 1.87 Å. Both Cu–Cl bond lengths are 2.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and edge-sharing OLa2Nb2 trigonal pyramids. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu2+ atom. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and edge-sharing OLa2Nb2 tetrahedra. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Cu2+ atoms.
DOI: 10.17188/1736847
title: Materials Data on Sr4V2(Se2O7)3 by Materials Project

description: Sr4V2(Se2O7)3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.83 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.19 Å. V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.04 Å. There are three inequivalent Se4+ sites. In the first 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 1.69–1.77 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.75 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.86 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one V5+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Se4+ atom.
DOI: 10.17188/1736848
title: Materials Data on Rb2EuF5 by Materials Project

description: Rb2EuF5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.11 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.86–3.20 Å. Eu3+ is bonded to seven F1- atoms to form distorted edge-sharing EuF7 pentagonal bipyramids. There are a spread of Eu–F bond distances ranging from 2.26–2.45 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent Eu3+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Rb1+ and one Eu3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent Eu3+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four Rb1+ and one Eu3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to four Rb1+ and one Eu3+ atom.
DOI: 10.17188/1736849
title: Materials Data on Fe10O11F9 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: 10.17188/1736850
title: Materials Data on TbTeO3 by Materials Project

description: TbTeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded to twelve equivalent O atoms to form TbO12 cuboctahedra that share corners with twelve equivalent TbO12 cuboctahedra, faces with six equivalent TbO12 cuboctahedra, and faces with eight equivalent TeO6 octahedra. All Tb–O bond lengths are 3.02 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent TbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 2.14 Å. O is bonded to four equivalent Tb and two equivalent Te atoms to form a mixture of distorted edge, face, and corner-sharing OTb4Te2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1736851
title: Materials Data on BaCrN2 by Materials Project

description: BaCrN2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.81–3.01 Å. Cr4+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.79–1.87 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Cr4+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Cr4+ atoms.
DOI: 10.17188/1736852
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four trioxidane molecules and two Si14O25 sheets oriented in the (1, 0, 0) direction. In each Si14O25 sheet, there are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–2.09 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Si4+ and one O2- atom. The O–O bond length is 1.52 Å. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1736853
title: Materials Data on CrFeCoO4 by Materials Project

description: CoCrFeO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.05 Å) and four longer (2.06 Å) Cr–O bond lengths. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is two shorter (1.91 Å) and two longer (1.97 Å) Fe–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent CrO6 octahedra. There are two shorter (2.09 Å) and four longer (2.12 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Fe3+, and one Co2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cr3+, one Fe3+, and two equivalent Co2+ atoms.
DOI: 10.17188/1736854
title: Materials Data on CeMg6Fe by Materials Project

description: Mg6CeFe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg, two equivalent Ce, and one Fe atom. There are a spread of Mg–Mg bond distances ranging from 2.86–3.40 Å. There are one shorter (3.40 Å) and one longer (3.43 Å) Mg–Ce bond lengths. The Mg–Fe bond length is 3.09 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to six Mg, two equivalent Ce, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 2.80–3.19 Å. Both Mg–Ce bond lengths are 3.20 Å. Both Mg–Fe bond lengths are 3.04 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent Fe atoms. Both Mg–Mg bond lengths are 2.94 Å. Both Mg–Fe bond lengths are 3.02 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms. Both Mg–Ce bond lengths are 3.20 Å. Ce is bonded in a 12-coordinate geometry to ten Mg and two equivalent Fe atoms. Both Ce–Fe bond lengths are 2.89 Å. Fe is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms.
DOI: 10.17188/1736856
title: Materials Data on Li2Co2SiO6 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: 10.17188/1736858
title: Materials Data on Li4Co3OF11 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: 10.17188/1736859
title: Materials Data on Ca2GaClO8 by Materials Project

description: (Ca2GaO8)2Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one hydrochloric acid molecule and one Ca2GaO8 sheet oriented in the (0, 0, 1) direction. In the Ca2GaO8 sheet, Ca is bonded to seven O atoms to form distorted edge-sharing CaO7 hexagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.38–2.47 Å. Ga is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.94–1.96 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Ga atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Ga atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Ga atom. In the fourth O site, O is bonded in a single-bond geometry to one Ca atom.
DOI: 10.17188/1736860
title: Materials Data on Li2Mn3(BO3)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: 10.17188/1736861
title: Materials Data on Li7Mn10O20 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: 10.17188/1736862
title: Materials Data on UC3NO8 by Materials Project

description: UC3NO8 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two UC3NO8 sheets oriented in the (0, 1, 0) direction. U6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of U–O bond distances ranging from 1.79–2.36 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. N2- is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of N–O bond distances ranging from 2.91–3.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+, one C4+, and one N2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one N2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N2- atom.
DOI: 10.17188/1736863
title: Materials Data on Na(V3S4)2 by Materials Project

description: Na(V3S4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Na–S bond lengths are 3.03 Å. V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–S bond distances ranging from 2.33–2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent V+2.50+ atoms. In the second S2- site, S2- is bonded to six equivalent V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids.
DOI: 10.17188/1736864
title: Materials Data on CsHg3 by Materials Project

description: CsHg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Hg atoms to form a mixture of distorted corner and face-sharing CsHg12 cuboctahedra. There are six shorter (3.94 Å) and six longer (3.95 Å) Cs–Hg bond lengths. Hg is bonded in a 4-coordinate geometry to four equivalent Cs atoms.