cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683274
title: Materials Data on FeBiO3 by Materials Project

description: BiFeO3 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules; two Bi ribbons oriented in the (0, 0, 1) direction; and two FeO ribbons oriented in the (0, 0, 1) direction. In each Bi ribbon, Bi3+ is bonded in a distorted linear geometry to two equivalent Bi3+ atoms. Both Bi–Bi bond lengths are 2.95 Å. In each FeO ribbon, Fe3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.82 Å. O2- is bonded in a water-like geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1683275
title: Materials Data on Pm3Ag by Materials Project

description: Pm3Ag is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pm sites. In the first Pm site, Pm is bonded to eight Pm and four equivalent Ag atoms to form distorted PmPm8Ag4 cuboctahedra that share corners with twelve equivalent PmPm8Ag4 cuboctahedra, edges with eight equivalent PmPm8Ag4 cuboctahedra, edges with eight equivalent AgPm12 cuboctahedra, faces with four equivalent AgPm12 cuboctahedra, and faces with ten equivalent PmPm8Ag4 cuboctahedra. There are four shorter (3.37 Å) and four longer (3.51 Å) Pm–Pm bond lengths. All Pm–Ag bond lengths are 3.51 Å. In the second Pm site, Pm is bonded in a square co-planar geometry to eight equivalent Pm and four equivalent Ag atoms. All Pm–Ag bond lengths are 3.37 Å. Ag is bonded to twelve Pm atoms to form AgPm12 cuboctahedra that share corners with four equivalent AgPm12 cuboctahedra, edges with eight equivalent AgPm12 cuboctahedra, edges with sixteen equivalent PmPm8Ag4 cuboctahedra, faces with four equivalent AgPm12 cuboctahedra, and faces with eight equivalent PmPm8Ag4 cuboctahedra.
DOI: 10.17188/1683276
title: Materials Data on CaVSi4H8O15 by Materials Project

description: CaVSi4H8O15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.82 Å. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–2.04 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 corners with three equivalent SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1683277
title: Materials Data on K(CrS2)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: 10.17188/1683278
title: Materials Data on Li3AsF6 by Materials Project

description: Li3AsF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve equivalent F1- atoms to form LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent AsF6 octahedra. All Li–F bond lengths are 2.84 Å. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent AsF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.98 Å. As3+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–F bond lengths are 2.04 Å. F1- is bonded in a linear geometry to five Li1+ and one As3+ atom.
DOI: 10.17188/1683279
title: Materials Data on Li12V3FeP4(CO7)4 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: 10.17188/1683280
title: Materials Data on TaHg3F6 by Materials Project

description: TaHg3F6 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent F1- atoms to form TaF6 octahedra that share corners with twelve HgHg6F6 cuboctahedra and faces with two equivalent HgHg6F6 cuboctahedra. All Ta–F bond lengths are 1.93 Å. There are three inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded to six Hg1+ and six equivalent F1- atoms to form distorted HgHg6F6 cuboctahedra that share corners with six HgHg6F6 cuboctahedra, corners with six equivalent TaF6 octahedra, edges with six equivalent HgHg6F6 cuboctahedra, and faces with six HgHg6F6 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Hg–Hg bond lengths are 3.06 Å. All Hg–F bond lengths are 3.29 Å. In the second Hg1+ site, Hg1+ is bonded to six Hg1+ and six equivalent F1- atoms to form distorted HgHg6F6 cuboctahedra that share corners with six HgHg6F6 cuboctahedra, corners with six equivalent TaF6 octahedra, edges with six equivalent HgHg6F6 cuboctahedra, and faces with six HgHg6F6 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Hg–Hg bond lengths are 3.06 Å. All Hg–F bond lengths are 3.29 Å. In the third Hg1+ site, Hg1+ is bonded to six Hg1+ and six equivalent F1- atoms to form distorted HgHg6F6 cuboctahedra that share corners with six HgHg6F6 cuboctahedra, edges with six equivalent HgHg6F6 cuboctahedra, faces with six HgHg6F6 cuboctahedra, and faces with two equivalent TaF6 octahedra. All Hg–F bond lengths are 3.11 Å. F1- is bonded in a single-bond geometry to one Ta3+ and three Hg1+ atoms.
DOI: 10.17188/1683281
title: Materials Data on LiCoSiO4 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: 10.17188/1683282
title: Materials Data on Be2BH3O5 by Materials Project

description: Be2BH3O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.65 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Be2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+ and three H1+ atoms.
DOI: 10.17188/1683283
title: Materials Data on Mn(NbS2)2 by Materials Project

description: Mn(NbS2)2 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Nb–S bond distances ranging from 2.48–2.65 Å. In the second Nb3+ site, Nb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Nb–S bond distances ranging from 2.52–2.57 Å. Mn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mn–S bond distances ranging from 2.35–3.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb3+ and one Mn2+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Nb3+ and two equivalent Mn2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nb3+ and two equivalent Mn2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Nb3+ and one Mn2+ atom.
DOI: 10.17188/1683285
title: Materials Data on Ca(BiO2)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: 10.17188/1683286
title: Materials Data on Mg5(GeN3)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: 10.17188/1683287
title: Materials Data on Ca2CrWO6 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: 10.17188/1683288
title: Materials Data on Li5Fe8(BO3)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: 10.17188/1683290
title: Materials Data on Cr4Se3N2 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: 10.17188/1683291
title: Materials Data on Ce3InC by Materials Project

description: Ce3InC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one medicinal charcoal molecule and one Ce3In framework. In the Ce3In framework, Ce is bonded in a linear geometry to two equivalent In atoms. Both Ce–In bond lengths are 2.92 Å. In is bonded to six equivalent Ce atoms to form corner-sharing InCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1683292
title: Materials Data on Cu3Ge by Materials Project

description: Cu3Ge is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with six equivalent CuCu12 cuboctahedra, corners with twelve equivalent GeCu6Ge6 cuboctahedra, edges with eighteen CuCu12 cuboctahedra, faces with two equivalent GeCu6Ge6 cuboctahedra, and faces with eighteen CuCu12 cuboctahedra. There are six shorter (2.55 Å) and six longer (2.73 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to nine Cu and three equivalent Ge atoms to form CuCu9Ge3 cuboctahedra that share corners with eighteen equivalent CuCu9Ge3 cuboctahedra, edges with six equivalent GeCu6Ge6 cuboctahedra, edges with twelve CuCu12 cuboctahedra, faces with six equivalent GeCu6Ge6 cuboctahedra, and faces with fourteen CuCu12 cuboctahedra. All Cu–Cu bond lengths are 2.73 Å. All Cu–Ge bond lengths are 2.65 Å. Ge is bonded to six equivalent Cu and six equivalent Ge atoms to form GeCu6Ge6 cuboctahedra that share corners with six equivalent GeCu6Ge6 cuboctahedra, corners with twelve equivalent CuCu12 cuboctahedra, edges with six equivalent GeCu6Ge6 cuboctahedra, edges with twelve equivalent CuCu9Ge3 cuboctahedra, faces with six equivalent GeCu6Ge6 cuboctahedra, and faces with fourteen CuCu12 cuboctahedra. All Ge–Ge bond lengths are 2.73 Å.
DOI: 10.17188/1683293
title: Materials Data on Ce5Nd5Si6 by Materials Project

description: Nd5Ce5Si6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted trigonal bipyramidal geometry to five Si atoms. There are a spread of Nd–Si bond distances ranging from 3.05–3.19 Å. In the second Nd site, Nd is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Nd–Si bond distances ranging from 3.01–3.19 Å. In the third Nd site, Nd is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Nd–Si bond distances ranging from 3.02–3.18 Å. In the fourth Nd site, Nd is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Nd–Si bond distances ranging from 3.03–3.23 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Ce–Si bond distances ranging from 3.09–3.69 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ce–Si bond distances ranging from 3.01–3.19 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ce–Si bond distances ranging from 3.01–3.17 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Nd, four Ce, and one Si atom. The Si–Si bond length is 2.51 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three Nd, five Ce, and one Si atom. The Si–Si bond length is 2.49 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to four Nd, four Ce, and one Si atom. In the fourth Si site, Si is bonded in a 10-coordinate geometry to five Nd and five Ce atoms.
DOI: 10.17188/1683294
title: Materials Data on BaSr2In2O6 by Materials Project

description: BaSr2In2O6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.05 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.67 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.01 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form distorted corner-sharing InO5 square pyramids. All In–O bond lengths are 2.14 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are one shorter (2.09 Å) and four longer (2.13 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Sr2+, and one In3+ atom to form a mixture of distorted corner and edge-sharing OBa4SrIn octahedra. The corner-sharing octahedral tilt angles are 14°. In the fourth O2- site, O2- is bonded to one Ba2+, four equivalent Sr2+, and one In3+ atom to form distorted OBaSr4In octahedra that share corners with four equivalent OBaSr4In octahedra and edges with eight OBa4SrIn octahedra. The corner-sharing octahedral tilt angles are 13°.
DOI: 10.17188/1683295
title: Materials Data on HoSiNi by Materials Project

description: HoNiSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent Si4- atoms to form distorted HoSi6 octahedra that share corners with twelve equivalent HoSi6 octahedra, corners with nine equivalent NiSi4 tetrahedra, edges with six equivalent HoSi6 octahedra, edges with three equivalent NiSi4 tetrahedra, faces with two equivalent HoSi6 octahedra, and faces with three equivalent NiSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Ho–Si bond distances ranging from 2.92–3.09 Å. Ni1+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with nine equivalent HoSi6 octahedra, corners with eight equivalent NiSi4 tetrahedra, edges with three equivalent HoSi6 octahedra, edges with two equivalent NiSi4 tetrahedra, and faces with three equivalent HoSi6 octahedra. The corner-sharing octahedra tilt angles range from 3–67°. There are a spread of Ni–Si bond distances ranging from 2.42–2.53 Å. Si4- is bonded in a 10-coordinate geometry to six equivalent Ho3+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1683296
title: Materials Data on Co3Ni9P4 by Materials Project

description: Co3Ni9P4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a water-like geometry to two P3- atoms. There are one shorter (2.19 Å) and one longer (2.25 Å) Co–P bond lengths. In the second Co1+ site, Co1+ is bonded in a water-like geometry to two P3- atoms. There are one shorter (2.19 Å) and one longer (2.25 Å) Co–P bond lengths. In the third Co1+ site, Co1+ is bonded in a water-like geometry to two P3- atoms. There are one shorter (2.18 Å) and one longer (2.26 Å) Co–P bond lengths. There are nine inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.32 Å. In the second Ni1+ site, Ni1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.33 Å. In the third Ni1+ site, Ni1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.20–2.32 Å. In the fourth Ni1+ site, Ni1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.31 Å. In the fifth Ni1+ site, Ni1+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.33 Å. In the sixth Ni1+ site, Ni1+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.34 Å. In the seventh Ni1+ site, Ni1+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.34 Å. In the eighth Ni1+ site, Ni1+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the ninth Ni1+ site, Ni1+ is bonded in a water-like geometry to two P3- atoms. There are one shorter (2.21 Å) and one longer (2.28 Å) Ni–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to one Co1+ and eight Ni1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two Co1+ and seven Ni1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to one Co1+ and eight Ni1+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to two Co1+ and seven Ni1+ atoms.
DOI: 10.17188/1683297
title: Materials Data on AlCu3HgSe4 by Materials Project

description: Cu3HgAlSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent AlSe4 tetrahedra. All Cu–Se bond lengths are 2.51 Å. Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent AlSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Hg–Se bond lengths are 2.69 Å. Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Al–Se bond lengths are 2.41 Å. Se2- is bonded in a distorted pentagonal planar geometry to three equivalent Cu1+, one Hg2+, and one Al3+ atom.