cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270802
title: Materials Data on Zn2P2O7 by Materials Project

description: Zn2P2O7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.97–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.93–2.26 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with six ZnO5 trigonal bipyramids. There is three shorter (1.54 Å) and one longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with five ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom.
DOI: 10.17188/1270803
title: Materials Data on Ba7Sc6Al2O19 by Materials Project

description: Ba7Sc6Al2O19 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.69 Å) and six longer (2.98 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six ScO6 octahedra, and a faceface with one AlO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.23 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.73 Å) and six longer (2.96 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.88 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three equivalent ScO6 octahedra, corners with three equivalent AlO4 tetrahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.12 Å) and three longer (2.15 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.09 Å) and three longer (2.26 Å) Sc–O bond lengths. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three equivalent ScO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.08 Å) and three longer (2.19 Å) Sc–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent ScO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.74 Å) and three longer (1.77 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+ and three Sc3+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two Sc3+ atoms to form a mixture of distorted corner and face-sharing OBa4Sc2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sc3+, and one Al3+ atom.
DOI: 10.17188/1270804
title: Materials Data on Na2CoGeO4 (SG:7) 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: 10.17188/1270805
title: Materials Data on KCrF4 (SG:62) 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: 10.17188/1270807
title: Materials Data on BiTeIO3 by Materials Project

description: BiTeO3I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one BiTeO3I sheet oriented in the (0, 0, 1) direction. Bi3+ is bonded in a 5-coordinate geometry to five O2- and one I1- atom. There are a spread of Bi–O bond distances ranging from 2.31–2.66 Å. The Bi–I bond length is 3.10 Å. Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two equivalent Te4+ atoms. I1- is bonded in a 1-coordinate geometry to one Bi3+ atom.
DOI: 10.17188/1270808
title: Materials Data on ZnAg2C4(SN)4 by Materials Project

description: Ag2ZnC4(NS)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.59–2.67 Å. Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. All Zn–N bond lengths are 1.97 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Zn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Ag1+ and one C4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one C4+ atom.
DOI: 10.17188/1270809
title: Materials Data on NaNb3(TeO4)4 by Materials Project

description: NaNb3(TeO4)4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.93 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–36°. There are a spread of Nb–O bond distances ranging from 1.88–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–32°. There are a spread of Nb–O bond distances ranging from 1.97–2.03 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.84 Å) and two longer (1.94 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.80 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.92 Å. In the fourth Te4+ site, Te4+ is bonded in a 6-coordinate geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.95 Å) Te–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Nb5+, and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Na1+ and two Te4+ atoms to form distorted corner-sharing ONa2Te2 tetrahedra. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and two equivalent Te4+ atoms.
DOI: 10.17188/1270810
title: Materials Data on Nd7(S2Cl3)3 by Materials Project

description: Nd7(S2Cl3)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent Cl1- atoms. There are two shorter (2.82 Å) and two longer (2.93 Å) Nd–S bond lengths. There are two shorter (2.89 Å) and two longer (3.25 Å) Nd–Cl bond lengths. In the second Nd3+ site, Nd3+ is bonded to four S2- and three Cl1- atoms to form a mixture of distorted edge and corner-sharing NdS4Cl3 pentagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.78–2.90 Å. There are a spread of Nd–Cl bond distances ranging from 2.77–3.05 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Cl1- atoms. There are one shorter (2.76 Å) and one longer (2.78 Å) Nd–S bond lengths. There are a spread of Nd–Cl bond distances ranging from 2.84–3.04 Å. In the fourth Nd3+ site, Nd3+ is bonded to four S2- and three Cl1- atoms to form a mixture of distorted edge and corner-sharing NdS4Cl3 pentagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.76–2.91 Å. There are a spread of Nd–Cl bond distances ranging from 2.87–2.99 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd4 tetrahedra. In the second S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd4 tetrahedra. In the third S2- site, S2- is bonded to four Nd3+ atoms to form distorted SNd4 tetrahedra that share corners with two equivalent SNd4 tetrahedra, corners with two equivalent ClNd4 tetrahedra, an edgeedge with one ClNd4 tetrahedra, and edges with three SNd4 tetrahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Nd3+ atoms to form distorted ClNd4 tetrahedra that share corners with four equivalent SNd4 tetrahedra, edges with two equivalent SNd4 tetrahedra, and edges with two equivalent ClNd4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Nd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Nd3+ atoms.
DOI: 10.17188/1270812
title: Materials Data on WSF4 (SG:29) 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: 10.17188/1270813
title: Materials Data on K3Nb3Si2O13 by Materials Project

description: K3Nb3Si2O13 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.32 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–30°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Nb5+, and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1270814
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the tetragonal P4_2/nbc space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1270815
title: Materials Data on BaZr(BO3)2 by Materials Project

description: BaZr(BO3)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.83 Å. Zr4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Zr–O bond lengths are 2.11 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. O2- is bonded in a 1-coordinate geometry to one Ba2+, one Zr4+, and one B3+ atom.
DOI: 10.17188/1270816
title: Materials Data on Sb2ClF17 by Materials Project

description: Sb2F11ClF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ClF6 clusters and four Sb2F11 clusters. In each ClF6 cluster, Cl is bonded in an octahedral geometry to six equivalent F atoms. All Cl–F bond lengths are 1.61 Å. F is bonded in a single-bond geometry to one Cl atom. In each Sb2F11 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.90–2.08 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.90–2.09 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a bent 150 degrees geometry to two Sb atoms.
DOI: 10.17188/1270817
title: Materials Data on ZrS4(N2Cl3)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: 10.17188/1270818
title: Materials Data on Ba4Na(BiO4)3 by Materials Project

description: NaBa4(BiO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.31 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent BiO6 octahedra. All Ba–O bond lengths are 3.08 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent BiO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.17 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four equivalent Ba2+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Bi5+ atoms.
DOI: 10.17188/1270819
title: Materials Data on NaNbO3 by Materials Project

description: NaNbO3 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–3.02 Å. In the second Na1+ site, Na1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–3.02 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.80–2.88 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.81–2.87 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1270820
title: Materials Data on Hg3AsS4Cl by Materials Project

description: Hg3AsS4Cl crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Hg3AsS4Cl sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded to three S2- and one Cl1- atom to form a mixture of distorted edge and corner-sharing HgS3Cl trigonal pyramids. There are one shorter (2.50 Å) and two longer (2.58 Å) Hg–S bond lengths. The Hg–Cl bond length is 2.96 Å. As3+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All As–S bond lengths are 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one As3+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms.