cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1713686
title: Materials Data on BeCrIr2 by Materials Project

description: BeCrIr2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeCrIr2 ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Ir atoms. Both Be–Ir bond lengths are 2.28 Å. Cr is bonded in a linear geometry to two equivalent Ir atoms. Both Cr–Ir bond lengths are 2.08 Å. Ir is bonded in a linear geometry to one Be and one Cr atom.
DOI: 10.17188/1713687
title: Materials Data on Ba3Pb(SO4)4 by Materials Project

description: Ba3Pb(SO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.35 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.11 Å. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.77–3.10 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom.
DOI: 10.17188/1713688
title: Materials Data on Ba2CaV2FeF14 by Materials Project

description: Ba2CaV2FeF14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.18 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.28–2.61 Å. V+2.50+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of V–F bond distances ranging from 1.93–2.01 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–F bond distances ranging from 2.02–2.24 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one V+2.50+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one V+2.50+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V+2.50+, and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one V+2.50+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ca2+, and one V+2.50+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one V+2.50+ atom.
DOI: 10.17188/1713689
title: Materials Data on FeNi(PO4)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: 10.17188/1713690
title: Materials Data on NdSi3Ir by Materials Project

description: NdIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to five equivalent Ir and twelve Si atoms. There are four shorter (3.38 Å) and one longer (3.40 Å) Nd–Ir bond lengths. There are a spread of Nd–Si bond distances ranging from 3.13–3.37 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Nd and five Si atoms. There are one shorter (2.38 Å) and four longer (2.39 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Nd, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.60 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Nd, two equivalent Ir, and two equivalent Si atoms.
DOI: 10.17188/1713691
title: Materials Data on K(Cu2Sb)2 by Materials Project

description: K(Cu2Sb)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Sb3- atoms to form distorted edge-sharing KSb6 octahedra. All K–Sb bond lengths are 3.50 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. There are one shorter (2.71 Å) and three longer (2.86 Å) Cu–Sb bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a trigonal non-coplanar geometry to three equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.60 Å. Sb3- is bonded in a 10-coordinate geometry to three equivalent K1+ and seven Cu+1.25+ atoms.
DOI: 10.17188/1713692
title: Materials Data on NaCaTiMnSi2O8F by Materials Project

description: NaCaTiMnSi2O8F is Esseneite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. There are one shorter (2.26 Å) and one longer (2.38 Å) Na–F bond lengths. Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.30–2.82 Å. The Ca–F bond length is 2.23 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent MnO5F octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one MnO5F octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ti–O bond distances ranging from 1.78–2.35 Å. Mn2+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with two equivalent TiO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one MnO5F octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mn–O bond distances ranging from 2.14–2.34 Å. The Mn–F bond length is 2.23 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5F octahedra, corners with three equivalent TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO5F octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–68°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Ti4+, and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ti4+, one Mn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Mn2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Mn2+, and one Si4+ atom. F1- is bonded to two equivalent Na1+, one Ca2+, and one Mn2+ atom to form distorted edge-sharing FNa2CaMn tetrahedra.
DOI: 10.17188/1713693
title: Materials Data on Er2Be2SiO7 by Materials Project

description: Be2Er2SiO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.56–1.69 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.61 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Be2+ and two equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing OEr2Be2 tetrahedra. In the second O2- site, O2- is bonded to one Be2+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing OEr3Be tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Er3+, and one Si4+ atom.
DOI: 10.17188/1713694
title: Materials Data on KU3 by Materials Project

description: KU3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to six U atoms. There are a spread of K–U bond distances ranging from 3.89–4.17 Å. There are three inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to two equivalent K and six U atoms. There are a spread of U–U bond distances ranging from 2.80–2.83 Å. In the second U site, U is bonded in a 8-coordinate geometry to two equivalent K and six U atoms. There are one shorter (2.80 Å) and two longer (2.82 Å) U–U bond lengths. In the third U site, U is bonded in a 8-coordinate geometry to two equivalent K and six U atoms.
DOI: 10.17188/1713696
title: Materials Data on ZnB2(NF2)4 by Materials Project

description: ZnBN4F5BF3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four boron trifluoride molecules and four ZnBN4F5 clusters. In each ZnBN4F5 cluster, Zn2+ is bonded in a tetrahedral geometry to four N atoms. There are a spread of Zn–N bond distances ranging from 2.01–2.14 Å. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.45 Å. There are three inequivalent N sites. In the first N site, N is bonded in a linear geometry to one Zn2+ and one F1- atom. The N–F bond length is 2.43 Å. In the second N site, N is bonded in a bent 150 degrees geometry to one Zn2+ and one F1- atom. The N–F bond length is 1.31 Å. In the third N site, N is bonded in a single-bond geometry to one Zn2+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one N atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ and one N atom.
DOI: 10.17188/1713697
title: Materials Data on Tb3Y by Materials Project

description: YTb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded to eight equivalent Tb and four equivalent Y atoms to form TbTb8Y4 cuboctahedra that share corners with twelve equivalent TbTb8Y4 cuboctahedra, edges with eight equivalent YTb12 cuboctahedra, edges with sixteen equivalent TbTb8Y4 cuboctahedra, faces with four equivalent YTb12 cuboctahedra, and faces with fourteen equivalent TbTb8Y4 cuboctahedra. All Tb–Tb bond lengths are 3.56 Å. All Tb–Y bond lengths are 3.56 Å. Y is bonded to twelve equivalent Tb atoms to form YTb12 cuboctahedra that share corners with twelve equivalent YTb12 cuboctahedra, edges with twenty-four equivalent TbTb8Y4 cuboctahedra, faces with six equivalent YTb12 cuboctahedra, and faces with twelve equivalent TbTb8Y4 cuboctahedra.
DOI: 10.17188/1713698
title: Materials Data on Fe2P2NO11 by Materials Project

description: (FePO5)2NO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four nitroxyl molecules and one FePO5 framework. In the FePO5 framework, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.71 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. There are two inequivalent P sites. In the first P site, P is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.48 Å) and two longer (1.50 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent O atoms. There is one shorter (1.23 Å) and one longer (1.98 Å) O–O bond length. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Fe and two equivalent O atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom.
DOI: 10.17188/1713699
title: Materials Data on Li7V3P8O29 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: 10.17188/1713700
title: Materials Data on ZrCrAgS4 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: 10.17188/1713701
title: Materials Data on NdGaSi by Materials Project

description: NdGaSi crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing NdSi6 pentagonal pyramids. There are two shorter (3.19 Å) and four longer (3.22 Å) Nd–Si bond lengths. Ga2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. There are one shorter (2.40 Å) and two longer (2.42 Å) Ga–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 3-coordinate geometry to six equivalent Nd2+ and three equivalent Ga2+ atoms. In the second Si4- site, Si4- is bonded in a 3-coordinate geometry to six equivalent Nd2+ and three equivalent Ga2+ atoms. There are two shorter (3.19 Å) and four longer (3.22 Å) Si–Nd bond lengths. There are one shorter (2.40 Å) and two longer (2.42 Å) Si–Ga bond lengths.
DOI: 10.17188/1713702
title: Materials Data on Er(CrFe5)2 by Materials Project

description: ErFe10Cr2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to two equivalent Cr and eighteen Fe atoms. Both Er–Cr bond lengths are 3.09 Å. There are a spread of Er–Fe bond distances ranging from 3.00–3.19 Å. Cr is bonded in a 9-coordinate geometry to one Er, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.24 Å. There are a spread of Cr–Fe bond distances ranging from 2.56–2.85 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er, two equivalent Cr, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeEr2Cr2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.68 Å. In the second Fe site, Fe is bonded to two equivalent Er, two equivalent Cr, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeEr2Cr2Fe8 cuboctahedra. There are four shorter (2.40 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Er, two equivalent Cr, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeEr2Cr2Fe8 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Er, four equivalent Cr, and nine Fe atoms. The Fe–Fe bond length is 2.36 Å.
DOI: 10.17188/1713703
title: Materials Data on Cu3S2 by Materials Project

description: Cu2SCuS crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent S2- atoms to form distorted CuS4 tetrahedra that share corners with twelve equivalent CuS5 square pyramids, corners with four equivalent CuS4 tetrahedra, and edges with four equivalent CuS5 square pyramids. All Cu–S bond lengths are 2.36 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to five equivalent S2- atoms to form CuS5 square pyramids that share corners with four equivalent CuS5 square pyramids, corners with six equivalent CuS4 tetrahedra, edges with eight equivalent CuS5 square pyramids, and edges with two equivalent CuS4 tetrahedra. There are one shorter (2.38 Å) and four longer (2.48 Å) Cu–S bond lengths. S2- is bonded to seven Cu+1.33+ atoms to form a mixture of distorted face, edge, and corner-sharing SCu7 pentagonal bipyramids.
DOI: 10.17188/1713705
title: Materials Data on Ho3Er by Materials Project

description: ErHo3 is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Ho atoms to form ErHo12 cuboctahedra that share corners with four equivalent ErHo12 cuboctahedra, corners with eight equivalent HoHo8Er4 cuboctahedra, edges with eight equivalent ErHo12 cuboctahedra, edges with sixteen equivalent HoHo8Er4 cuboctahedra, faces with four equivalent ErHo12 cuboctahedra, and faces with fourteen HoHo8Er4 cuboctahedra. All Er–Ho bond lengths are 3.52 Å. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded to four equivalent Er and eight Ho atoms to form HoHo8Er4 cuboctahedra that share corners with twelve equivalent HoHo8Er4 cuboctahedra, edges with eight equivalent ErHo12 cuboctahedra, edges with sixteen HoHo8Er4 cuboctahedra, faces with four equivalent ErHo12 cuboctahedra, and faces with fourteen HoHo8Er4 cuboctahedra. All Ho–Ho bond lengths are 3.52 Å. In the second Ho site, Ho is bonded to four equivalent Er and eight equivalent Ho atoms to form HoHo8Er4 cuboctahedra that share corners with four equivalent HoHo8Er4 cuboctahedra, corners with eight equivalent ErHo12 cuboctahedra, edges with twenty-four HoHo8Er4 cuboctahedra, faces with six equivalent ErHo12 cuboctahedra, and faces with twelve HoHo8Er4 cuboctahedra.
DOI: 10.17188/1713706
title: Materials Data on CuHg(SeO3)2 by Materials Project

description: HgCu(SeO3)2 is Antimony trioxide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.42 Å. Hg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–3.06 Å. There are two 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 1.73–1.76 Å. In the second 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 1.73–1.75 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two equivalent Hg2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Hg2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Hg2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Hg2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom.