cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270017
title: Materials Data on As2Pb(XeF6)3 by Materials Project

description: PbAs(XeF4)3AsF6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four AsF6 clusters and one PbAs(XeF4)3 sheet oriented in the (0, 0, 1) direction. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the PbAs(XeF4)3 sheet, there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.10 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. In the third Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.09 Å. Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.51–2.65 Å. As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.85 Å. There are nine inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Pb atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Xe and one Pb atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one Xe and one Pb atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Pb atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a distorted single-bond geometry to one Pb and one As atom. In the eighth F site, F is bonded in a single-bond geometry to one As atom. In the ninth F site, F is bonded in a single-bond geometry to one As atom.
DOI: 10.17188/1270018
title: Materials Data on LuB2Ru3 by Materials Project

description: LuRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to two equivalent Lu, twelve equivalent Ru, and six equivalent B atoms. Both Lu–Lu bond lengths are 3.03 Å. All Lu–Ru bond lengths are 3.13 Å. All Lu–B bond lengths are 3.16 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Lu and four equivalent B atoms. All Ru–B bond lengths are 2.19 Å. B is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Ru atoms.
DOI: 10.17188/1270019
title: Materials Data on K2Be(Si2O5)2 by Materials Project

description: K2Be(Si2O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.96 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.01 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.68 Å. There are four 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 BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Be2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Be2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Be2+, and one Si4+ atom.
DOI: 10.17188/1270020
title: Materials Data on MgSiO3 by Materials Project

description: MgSiO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.20 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.75 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 MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the fourth O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Si4+ atom.
DOI: 10.17188/1270021
title: Materials Data on MnBiS2Br by Materials Project

description: MnBiS2Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent MnS2Br4 octahedra and edges with two equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.53 Å) and four longer (2.67 Å) Mn–S bond lengths. In the second Mn2+ site, Mn2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form MnS2Br4 octahedra that share corners with two equivalent MnS6 octahedra and edges with two equivalent MnS2Br4 octahedra. The corner-sharing octahedral tilt angles are 42°. Both Mn–S bond lengths are 2.57 Å. All Mn–Br bond lengths are 2.70 Å. Bi3+ is bonded in a 5-coordinate geometry to five S2- and three equivalent Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.61–3.04 Å. There are two shorter (3.60 Å) and one longer (3.64 Å) Bi–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Bi3+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent Mn2+ and three equivalent Bi3+ atoms.
DOI: 10.17188/1270022
title: Materials Data on Er2Tc2O7 by Materials Project

description: Er2Tc2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.22 Å) and six longer (2.45 Å) Er–O bond lengths. Tc4+ is bonded to six equivalent O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Tc–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Er3+ atoms to form OEr4 tetrahedra that share corners with sixteen OEr4 tetrahedra and edges with six equivalent OEr2Tc2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Tc4+ atoms to form a mixture of distorted corner and edge-sharing OEr2Tc2 tetrahedra.
DOI: 10.17188/1270023
title: Materials Data on CsK2AuO2 by Materials Project

description: CsK2AuO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.77 Å) and one longer (2.93 Å) Cs–O bond lengths. K1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.88 Å. Au1+ is bonded in a distorted linear geometry to two O2- atoms. Both Au–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cs1+, four equivalent K1+, and one Au1+ atom to form a mixture of distorted corner, edge, and face-sharing OCsK4Au octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the second O2- site, O2- is bonded to one Cs1+, four equivalent K1+, and one Au1+ atom to form a mixture of distorted corner, edge, and face-sharing OCsK4Au octahedra. The corner-sharing octahedra tilt angles range from 1–60°.
DOI: 10.17188/1270024
title: Materials Data on SbSCl9 by Materials Project

description: SbCl6SCl3 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four SCl3 clusters and four SbCl6 clusters. In each SCl3 cluster, S6+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) S–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In two of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.38 Å) and four longer (2.43 Å) Sb–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In two of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.41 Å) and four longer (2.42 Å) Sb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1270025
title: Materials Data on BaH6F8 by Materials Project

description: Ba(H3F4)2 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Ba2+ is bonded in a q6 geometry to twelve F1- atoms. There are nine shorter (2.91 Å) and three longer (2.92 Å) Ba–F bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.35 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.35 Å) H–F bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.36 Å) H–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent H1+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three H1+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom.
DOI: 10.17188/1270026
title: Materials Data on Ti3O by Materials Project

description: Ti3O is Bismuth triodide-like structured and crystallizes in the trigonal P312 space group. The structure is two-dimensional and consists of three Ti3O sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in an L-shaped geometry to two equivalent O atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Ti–O bond lengths. In the second Ti site, Ti is bonded in an L-shaped geometry to two equivalent O atoms. Both Ti–O bond lengths are 2.12 Å. O is bonded to six Ti atoms to form edge-sharing OTi6 octahedra.
DOI: 10.17188/1270027
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form distorted corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.56–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1270029
title: Materials Data on SbXeO2F7 by Materials Project

description: XeO2FSbF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SbF6 clusters and four XeO2F clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. There are six 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 each XeO2F cluster, Xe is bonded in a 3-coordinate geometry to two O and one F atom. Both Xe–O bond lengths are 1.85 Å. The Xe–F bond length is 2.03 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Xe atom. In the second O site, O is bonded in a single-bond geometry to one Xe atom. F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1270030
title: Materials Data on Rb2(ReS2)3 by Materials Project

description: Rb2(ReS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.29–3.58 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.19–3.84 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.23–3.59 Å. There are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.52 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.50 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.51 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three Re+3.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Rb1+ and three Re+3.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Re+3.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+ and two Re+3.33+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re+3.33+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Re+3.33+, and one S2- atom. The S–S bond length is 2.15 Å.
DOI: 10.17188/1270031
title: Materials Data on H4CN2O by Materials Project

description: CO(NH2)2 is Tetraauricupride structured and crystallizes in the tetragonal P4/nmm space group. The structure is zero-dimensional and consists of two ammonium molecules and two cyanic acid molecules.
DOI: 10.17188/1270033
title: Materials Data on HoPH5CO7 by Materials Project

description: HoCPH3O6H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one HoCPH3O6 framework. In the HoCPH3O6 framework, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.48 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. P5+ is bonded in a distorted tetrahedral geometry to one H+0.60+ and three O2- atoms. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are three inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one C3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+, one C3+, and one H+0.60+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and two H+0.60+ atoms.
DOI: 10.17188/1270034
title: Materials Data on Lu2Te5O13 (SG: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: 10.17188/1270035
title: Materials Data on Na2Bi5AuO11 by Materials Project

description: Na2AuBi5O11 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.55 Å. Au5+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two equivalent BiO6 octahedra, a cornercorner with one BiO5 square pyramid, and edges with two equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Bi–O bond distances ranging from 2.15–2.49 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with eight equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.14 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing ONaBi3 tetrahedra. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+, one Au5+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Bi3+ atoms to form corner-sharing ONa2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1270036
title: Materials Data on K2Cd(AuS)4 by Materials Project

description: K2Cd(AuS)4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to two equivalent Au1+ and six equivalent S2- atoms. Both K–Au bond lengths are 3.57 Å. There are a spread of K–S bond distances ranging from 3.33–3.47 Å. There are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.34 Å. In the second Au1+ site, Au1+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.34 Å. Cd2+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Cd–S bond lengths are 2.66 Å. S2- is bonded in a 6-coordinate geometry to three equivalent K1+, two Au1+, and one Cd2+ atom.