cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1698929
title: Materials Data on La2TiCrO6 by Materials Project

description: La2TiCrO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.43 Å) and six longer (2.80 Å) La–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Ti–O bond lengths are 2.02 Å. Cr2+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Cr–O bond lengths are 2.01 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ti4+, and one Cr2+ atom.
DOI: 10.17188/1698930
title: Materials Data on Pr3Ge by Materials Project

description: Pr3Ge crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.15–3.28 Å. In the second Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ge atoms. There are one shorter (3.21 Å) and one longer (3.22 Å) Pr–Ge bond lengths. In the third Pr site, Pr is bonded in a distorted see-saw-like geometry to four equivalent Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.14–3.30 Å. Ge is bonded in a 9-coordinate geometry to nine Pr atoms.
DOI: 10.17188/1698931
title: Materials Data on Nd3Hf by Materials Project

description: Nd3Hf is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded to eight equivalent Nd and four equivalent Hf atoms to form NdNd8Hf4 cuboctahedra that share corners with twelve equivalent NdNd8Hf4 cuboctahedra, edges with eight equivalent HfNd12 cuboctahedra, edges with sixteen equivalent NdNd8Hf4 cuboctahedra, faces with four equivalent HfNd12 cuboctahedra, and faces with fourteen equivalent NdNd8Hf4 cuboctahedra. All Nd–Nd bond lengths are 3.54 Å. All Nd–Hf bond lengths are 3.54 Å. Hf is bonded to twelve equivalent Nd atoms to form HfNd12 cuboctahedra that share corners with twelve equivalent HfNd12 cuboctahedra, edges with twenty-four equivalent NdNd8Hf4 cuboctahedra, faces with six equivalent HfNd12 cuboctahedra, and faces with twelve equivalent NdNd8Hf4 cuboctahedra.
DOI: 10.17188/1698933
title: Materials Data on Zr3S by Materials Project

description: Zr3S is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded in a distorted square co-planar geometry to four equivalent S atoms. All Zr–S bond lengths are 3.02 Å. S is bonded to twelve equivalent Zr atoms to form a mixture of corner and face-sharing SZr12 cuboctahedra.
DOI: 10.17188/1698934
title: Materials Data on UVO5 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: 10.17188/1698935
title: Materials Data on Nd(NO5)3 by Materials Project

description: (NdN2O7)2(NO3)2(O2)5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of five hydrogen peroxide molecules, two nitric acid molecules, and two NdN2O7 clusters. In each NdN2O7 cluster, Nd is bonded in a 2-coordinate geometry to one N and three O atoms. The Nd–N bond length is 2.14 Å. There are a spread of Nd–O bond distances ranging from 1.80–2.49 Å. There are two inequivalent N sites. In the first N site, N is bonded in a 3-coordinate geometry to three O atoms. There are a spread of N–O bond distances ranging from 0.88–1.43 Å. In the second N site, N is bonded in a distorted rectangular see-saw-like geometry to one Nd and three O atoms. There are a spread of N–O bond distances ranging from 0.91–1.85 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a 1-coordinate geometry to one Nd and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one Nd atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1698936
title: Materials Data on CSN3 by Materials Project

description: CNSN2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitrogen molecules and two thiocyanic acid molecules.
DOI: 10.17188/1698937
title: Materials Data on NaTbTl2 by Materials Project

description: NaTbTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Na–Tl bond lengths are 3.30 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Tb–Tl bond lengths are 3.30 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Tb atoms.
DOI: 10.17188/1698938
title: Materials Data on Ca2AgPd2 by Materials Project

description: Ca2Pd2Ag crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to six equivalent Pd and four equivalent Ag atoms. There are two shorter (2.98 Å) and four longer (3.15 Å) Ca–Pd bond lengths. All Ca–Ag bond lengths are 3.40 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Ca, one Pd, and two equivalent Ag atoms. The Pd–Pd bond length is 2.71 Å. Both Pd–Ag bond lengths are 2.76 Å. Ag is bonded to eight equivalent Ca and four equivalent Pd atoms to form a mixture of edge and face-sharing AgCa8Pd4 cuboctahedra.
DOI: 10.17188/1698939
title: Materials Data on GaPNO5 by Materials Project

description: GaPO4NO crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two nitroxyl molecules and one GaPO4 sheet oriented in the (0, 0, 1) direction. In the GaPO4 sheet, Ga2+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent PO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with two equivalent PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.16 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and edges with two equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.55 Å) and one longer (1.65 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga2+ and one P5+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Ga2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ga2+ and one P5+ atom.
DOI: 10.17188/1698940
title: Materials Data on Li2VPHO5 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: 10.17188/1698941
title: Materials Data on Tb3Ho by Materials Project

description: HoTb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Tb atoms to form HoTb12 cuboctahedra that share corners with twelve equivalent HoTb12 cuboctahedra, edges with twenty-four equivalent TbTb8Ho4 cuboctahedra, faces with six equivalent HoTb12 cuboctahedra, and faces with twelve equivalent TbTb8Ho4 cuboctahedra. All Ho–Tb bond lengths are 3.55 Å. Tb is bonded to four equivalent Ho and eight equivalent Tb atoms to form TbTb8Ho4 cuboctahedra that share corners with twelve equivalent TbTb8Ho4 cuboctahedra, edges with eight equivalent HoTb12 cuboctahedra, edges with sixteen equivalent TbTb8Ho4 cuboctahedra, faces with four equivalent HoTb12 cuboctahedra, and faces with fourteen equivalent TbTb8Ho4 cuboctahedra. All Tb–Tb bond lengths are 3.55 Å.
DOI: 10.17188/1698942
title: Materials Data on YbTaO3 by Materials Project

description: YbTaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. All Yb–O bond lengths are 2.83 Å. Ta3+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Yb3+ and two equivalent Ta3+ atoms.
DOI: 10.17188/1698943
title: Materials Data on Pr3Sm by Materials Project

description: SmPr3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve Pr atoms to form SmPr12 cuboctahedra that share corners with four equivalent SmPr12 cuboctahedra, corners with eight equivalent PrPr8Sm4 cuboctahedra, edges with eight equivalent SmPr12 cuboctahedra, edges with sixteen equivalent PrPr8Sm4 cuboctahedra, faces with four equivalent SmPr12 cuboctahedra, and faces with fourteen PrPr8Sm4 cuboctahedra. There are four shorter (3.69 Å) and eight longer (3.70 Å) Sm–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Sm and eight Pr atoms to form PrPr8Sm4 cuboctahedra that share corners with twelve equivalent PrPr8Sm4 cuboctahedra, edges with eight equivalent SmPr12 cuboctahedra, edges with sixteen PrPr8Sm4 cuboctahedra, faces with four equivalent SmPr12 cuboctahedra, and faces with fourteen PrPr8Sm4 cuboctahedra. There are four shorter (3.69 Å) and four longer (3.70 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Sm and eight equivalent Pr atoms to form PrPr8Sm4 cuboctahedra that share corners with four equivalent PrPr8Sm4 cuboctahedra, corners with eight equivalent SmPr12 cuboctahedra, edges with twenty-four PrPr8Sm4 cuboctahedra, faces with six equivalent SmPr12 cuboctahedra, and faces with twelve PrPr8Sm4 cuboctahedra.
DOI: 10.17188/1698944
title: Materials Data on MgSb2 by Materials Project

description: MgSb2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MgSb2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded in a 7-coordinate geometry to seven Sb1- atoms. There are a spread of Mg–Sb bond distances ranging from 3.02–3.31 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 6-coordinate geometry to three equivalent Mg2+ and one Sb1- atom. The Sb–Sb bond length is 3.03 Å. In the second Sb1- site, Sb1- is bonded in a 7-coordinate geometry to four equivalent Mg2+ and three Sb1- atoms. Both Sb–Sb bond lengths are 3.22 Å.
DOI: 10.17188/1698945
title: Materials Data on Tm2MgNi2 by Materials Project

description: MgTm2Ni2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.89 Å. Tm is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.81 Å) and four longer (2.85 Å) Tm–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Tm, and one Ni atom. The Ni–Ni bond length is 2.44 Å.
DOI: 10.17188/1698946
title: Materials Data on Cu2ClO3 by Materials Project

description: Cu2O3Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Cu2O3Cl sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted square co-planar geometry to four O and two equivalent Cl atoms. There is two shorter (1.84 Å) and two longer (1.88 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.74 Å. In the second Cu site, Cu is bonded to five O and one Cl atom to form distorted edge-sharing CuClO5 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.25 Å. The Cu–Cl bond length is 2.45 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. Cl is bonded in a 1-coordinate geometry to three Cu atoms.
DOI: 10.17188/1698947
title: Materials Data on Zn(GaTe2)2 by Materials Project

description: ZnGa2Te4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Zn2+ is bonded to six Te2- atoms to form ZnTe6 octahedra that share corners with two equivalent GaTe6 octahedra, corners with four equivalent ZnTe6 octahedra, and edges with eight GaTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.80 Å) and four longer (2.91 Å) Zn–Te bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six Te2- atoms to form GaTe6 octahedra that share corners with two equivalent ZnTe6 octahedra, corners with four equivalent GaTe6 octahedra, edges with four equivalent ZnTe6 octahedra, and edges with four equivalent GaTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.84 Å) and four longer (2.91 Å) Ga–Te bond lengths. In the second Ga3+ site, Ga3+ is bonded to six Te2- atoms to form GaTe6 octahedra that share corners with four equivalent GaTe6 octahedra, edges with four equivalent ZnTe6 octahedra, and edges with four equivalent GaTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.79 Å) and four longer (2.91 Å) Ga–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Zn2+ and three Ga3+ atoms to form a mixture of corner and edge-sharing TeZn2Ga3 square pyramids. In the second Te2- site, Te2- is bonded in a square co-planar geometry to one Zn2+ and three Ga3+ atoms. The Te–Zn bond length is 2.80 Å. In the third Te2- site, Te2- is bonded to two equivalent Zn2+ and three Ga3+ atoms to form a mixture of corner and edge-sharing TeZn2Ga3 square pyramids. In the fourth Te2- site, Te2- is bonded in a square co-planar geometry to one Zn2+ and three Ga3+ atoms.
DOI: 10.17188/1698948
title: Materials Data on HoCuSe2 by Materials Project

description: HoCuSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent Se2- atoms to form HoSe6 octahedra that share corners with twelve equivalent CuSe6 octahedra, edges with six equivalent HoSe6 octahedra, and faces with two equivalent CuSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ho–Se bond lengths are 2.86 Å. Cu1+ is bonded to six equivalent Se2- atoms to form CuSe6 octahedra that share corners with twelve equivalent HoSe6 octahedra, edges with six equivalent CuSe6 octahedra, and faces with two equivalent HoSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cu–Se bond lengths are 2.72 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent Ho3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1698949
title: Materials Data on Cs3U2PO10 by Materials Project

description: Cs3(UO2)2(PO4)O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.60 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.18 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of U–O bond distances ranging from 1.88–2.42 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of U–O bond distances ranging from 1.89–2.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 34–53°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one U6+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one U6+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one U6+ atom.
DOI: 10.17188/1698950
title: Materials Data on Ti4V by Materials Project

description: Ti4V crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and two equivalent V atoms. Both Ti–Ti bond lengths are 2.93 Å. Both Ti–V bond lengths are 2.61 Å. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ti atoms. There are four shorter (2.77 Å) and two longer (2.80 Å) Ti–Ti bond lengths. V is bonded in a 12-coordinate geometry to four equivalent Ti atoms.
DOI: 10.17188/1698951
title: Materials Data on Mn6O7F5 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: 10.17188/1698952
title: Materials Data on EuSi2 by Materials Project

description: EuSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Eu is bonded to twelve Si atoms to form a mixture of edge and face-sharing EuSi12 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.24 Å) Eu–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Eu and three Si atoms. There are two shorter (3.14 Å) and four longer (3.24 Å) Si–Eu bond lengths. There are one shorter (2.32 Å) and two longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Eu and three Si atoms. There are one shorter (2.32 Å) and two longer (2.42 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Eu and three Si atoms.
DOI: 10.17188/1698953
title: Materials Data on Li2CoNiO4 by Materials Project

description: Li2CoNiO4 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent NiO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.03–2.21 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is two shorter (1.87 Å) and four longer (2.03 Å) Co–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.02 Å) and four longer (2.10 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, one Co4+, and two equivalent Ni2+ atoms to form a mixture of corner and edge-sharing OLi3CoNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three equivalent Li1+, two equivalent Co4+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3Co2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1698954
title: Materials Data on Hg12Se6O25 by Materials Project

description: (Hg2SeO4)12O2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three water molecules and one Hg2SeO4 framework. In the Hg2SeO4 framework, 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 2.11–2.89 Å. In the second Hg2+ site, Hg2+ is bonded to seven O2- atoms to form distorted edge-sharing HgO7 pentagonal bipyramids. There are a spread of Hg–O bond distances ranging from 2.29–2.65 Å. Se+4.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se+4.33+ atom. In the second O2- site, O2- is bonded to four Hg2+ atoms to form corner-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Se+4.33+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se+4.33+ atom.