cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1691069
title: Materials Data on BaLiCoF6 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: 10.17188/1691070
title: Materials Data on Zr2FeRu by Materials Project

description: Zr2RuFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2RuFe ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Ru and one Fe atom. The Zr–Ru bond length is 2.25 Å. The Zr–Fe bond length is 2.16 Å. Ru is bonded in a linear geometry to two equivalent Zr atoms. Fe is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1691071
title: Materials Data on Er2CoGe2 by Materials Project

description: Er2CoGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to two equivalent Co and six Ge atoms. Both Er–Co bond lengths are 3.14 Å. There are a spread of Er–Ge bond distances ranging from 2.88–3.05 Å. In the second Er site, Er is bonded in a 2-coordinate geometry to four equivalent Co and seven Ge atoms. There are a spread of Er–Co bond distances ranging from 3.00–3.06 Å. There are a spread of Er–Ge bond distances ranging from 2.89–3.20 Å. Co is bonded in a 10-coordinate geometry to six Er and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.38–2.53 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Er, one Co, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Er, three equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.79 Å.
DOI: 10.17188/1691072
title: Materials Data on Sr4GaSn3 by Materials Project

description: Sr4GaSn3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to one Ga and six Sn atoms. The Sr–Ga bond length is 3.47 Å. There are four shorter (3.47 Å) and two longer (3.62 Å) Sr–Sn bond lengths. In the second Sr site, Sr is bonded in a 7-coordinate geometry to two equivalent Ga and five Sn atoms. Both Sr–Ga bond lengths are 3.55 Å. All Sr–Sn bond lengths are 3.48 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to four equivalent Ga and three Sn atoms. All Sr–Ga bond lengths are 3.47 Å. There are one shorter (3.48 Å) and two longer (3.53 Å) Sr–Sn bond lengths. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Sr–Sn bond distances ranging from 3.47–3.61 Å. Ga is bonded in a 9-coordinate geometry to seven Sr and two equivalent Sn atoms. Both Ga–Sn bond lengths are 2.90 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to seven Sr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.97 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Sr and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ga atoms.
DOI: 10.17188/1691073
title: Materials Data on Li2FeSnO4 by Materials Project

description: Li2FeSnO4 is alpha Po-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SnO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.17–2.36 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Li–O bond distances ranging from 2.15–2.29 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.10 Å) and four longer (2.22 Å) Fe–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are two shorter (2.07 Å) and four longer (2.14 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Fe2+, and two equivalent Sn4+ atoms to form a mixture of edge and corner-sharing OLi3FeSn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Fe2+, and one Sn4+ atom to form OLi3Fe2Sn octahedra that share corners with six equivalent OLi3Fe2Sn octahedra and edges with twelve OLi3FeSn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1691074
title: Materials Data on Tl3AsSe4 by Materials Project

description: Tl3AsSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.14–3.64 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.21–3.78 Å. As5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of As–Se bond distances ranging from 2.35–2.38 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Tl1+ and one As5+ atom to form distorted edge-sharing SeTl5As octahedra. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Tl1+ and one As5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Tl1+ and one As5+ atom.
DOI: 10.17188/1691075
title: Materials Data on Fe2CO5 by Materials Project

description: Fe2O2CO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Fe–O bond distances ranging from 1.84–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one C4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms.
DOI: 10.17188/1691076
title: Materials Data on Li3V3P8O29 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: 10.17188/1691077
title: Materials Data on CdCl4 by Materials Project

description: CdCl4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two CdCl4 sheets oriented in the (0, 1, 0) direction. Cd is bonded to six Cl atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two shorter (2.43 Å) and four longer (2.65 Å) Cd–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Cd atom. In the second Cl site, Cl is bonded in a linear geometry to two equivalent Cd atoms.
DOI: 10.17188/1691080
title: Materials Data on Er2ZnAs2O by Materials Project

description: Er2ZnAs2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Er2ZnAs2O ribbon oriented in the (0, 0, 1) direction. Er3+ is bonded in a distorted single-bond geometry to one As3- and one O2- atom. The Er–As bond length is 3.01 Å. The Er–O bond length is 1.99 Å. Zn2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Zn–As bond lengths are 2.35 Å. As3- is bonded in a linear geometry to one Er3+ and one Zn2+ atom. O2- is bonded in a linear geometry to two equivalent Er3+ atoms.
DOI: 10.17188/1691081
title: Materials Data on Fe2CoO4 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: 10.17188/1691082
title: Materials Data on Y2GaAu by Materials Project

description: Y2AuGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2AuGa ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Au and one Ga atom. The Y–Au bond length is 2.90 Å. The Y–Ga bond length is 2.84 Å. Au is bonded in a linear geometry to two equivalent Y atoms. Ga is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1691083
title: Materials Data on Na3FeSiBO7 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: 10.17188/1691084
title: Materials Data on Na2Se2O7 by Materials Project

description: Na2Se2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SeO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.45–2.48 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–3.06 Å. 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 three equivalent NaO6 octahedra and a cornercorner with one SeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Se–O bond distances ranging from 1.64–1.81 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one SeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Se–O bond distances ranging from 1.64–1.87 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Se6+ atoms.
DOI: 10.17188/1691085
title: Materials Data on WO2F 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: 10.17188/1691090
title: Materials Data on MgSn by Materials Project

description: MgSn crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one MgSn sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.05–3.20 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.10–3.19 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to four Sn atoms. There are two shorter (3.12 Å) and two longer (3.22 Å) Mg–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to four Mg atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms. In the third Sn site, Sn is bonded in a 5-coordinate geometry to five Mg atoms.
DOI: 10.17188/1691091
title: Materials Data on FeCuC5N6O 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: 10.17188/1691092
title: Materials Data on Cs2InAgI6 by Materials Project

description: Cs2AgInI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent AgI6 octahedra, and faces with four equivalent InI6 octahedra. All Cs–I bond lengths are 4.25 Å. Ag1+ is bonded to six equivalent I1- atoms to form AgI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–I bond lengths are 3.03 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent AgI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.98 Å. I1- is bonded to four equivalent Cs1+, one Ag1+, and one In3+ atom to form a mixture of distorted face, edge, and corner-sharing ICs4InAg octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1691093
title: Materials Data on LiVOF4 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: 10.17188/1691094
title: Materials Data on Li3Mo(PO3)8 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: 10.17188/1691095
title: Materials Data on Ce2ZrO6 by Materials Project

description: Ce2ZrO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.37 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.50 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.47 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.44 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form distorted OCe3Zr tetrahedra that share corners with sixteen OCe3Zr tetrahedra and edges with six OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two Ce4+ and two equivalent Zr4+ atoms to form distorted OCe2Zr2 tetrahedra that share corners with sixteen OCe3Zr tetrahedra and edges with six OCe2Zr2 tetrahedra. In the third O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form OCe3Zr tetrahedra that share corners with sixteen OCe3Zr tetrahedra and edges with six OCe2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OCe3Zr tetrahedra. In the fifth O2- site, O2- is bonded to two Ce4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OCe2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OCe3Zr tetrahedra.
DOI: 10.17188/1691096
title: Materials Data on Er2(Ga3Rh)3 by Materials Project

description: Er2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Er–Ga bond distances ranging from 3.01–3.14 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.57–2.65 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.56–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Rh, and six Ga atoms. There are four shorter (2.75 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Er, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.95 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Er, three Rh, and five Ga atoms. All Ga–Ga bond lengths are 2.81 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.
DOI: 10.17188/1691098
title: Materials Data on KH2CN5 by Materials Project

description: KCN5H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight N+1.40- atoms. There are a spread of K–N bond distances ranging from 2.79–3.22 Å. C4+ is bonded in a trigonal planar geometry to three N+1.40- atoms. There is two shorter (1.35 Å) and one longer (1.39 Å) C–N bond length. There are five inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a distorted see-saw-like geometry to two equivalent K1+ and two N+1.40- atoms. There is one shorter (1.32 Å) and one longer (1.35 Å) N–N bond length. In the second N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to two equivalent K1+, one C4+, and one N+1.40- atom. In the third N+1.40- site, N+1.40- is bonded in a 4-coordinate geometry to two equivalent K1+ and two N+1.40- atoms. The N–N bond length is 1.36 Å. In the fourth N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to two equivalent K1+, one C4+, and one N+1.40- atom. In the fifth N+1.40- site, N+1.40- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom.
DOI: 10.17188/1691099
title: Materials Data on Li2Fe(CO3)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: 10.17188/1691100
title: Materials Data on Co2Hg2H3(SO5)2 by Materials Project

description: (CoHgSO5)4(H2)3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional and consists of four molecular hydrogen molecules and one CoHgSO5 framework. In the CoHgSO5 framework, Co+1.50+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with three equivalent SO4 tetrahedra and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.99–2.18 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.90 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.06 Å) and one longer (2.10 Å) Hg–O bond lengths. S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CoO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Co+1.50+ and two Hg2+ atoms to form a mixture of edge and corner-sharing OCo2Hg2 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+1.50+ and one S5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Hg2+ and one S5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+1.50+, one Hg2+, and one S5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Co+1.50+ and two Hg2+ atoms to form a mixture of edge and corner-sharing OCo2Hg2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+1.50+ and one S5+ atom.
DOI: 10.17188/1691101
title: Materials Data on PuZr2 by Materials Project

description: PuZr2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Pu is bonded in a 11-coordinate geometry to two equivalent Pu and nine Zr atoms. Both Pu–Pu bond lengths are 2.95 Å. There are a spread of Pu–Zr bond distances ranging from 2.88–3.26 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to six equivalent Pu and eight Zr atoms. There are two shorter (2.95 Å) and six longer (3.25 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded in a 5-coordinate geometry to three equivalent Pu and eight Zr atoms. Both Zr–Zr bond lengths are 2.95 Å.