cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281530
title: Materials Data on Na3Sr4Al5F26 by Materials Project

description: Na3Sr4Al5F26 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.83 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.41–2.73 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.88 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.41–2.86 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Al–F bond distances ranging from 1.82–1.84 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Al–F bond distances ranging from 1.79–1.87 Å. In the third Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Al–F bond distances ranging from 1.79–1.86 Å. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Al3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to two Na1+, one Sr2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Sr2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Al3+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Al3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Al3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Al3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to three Sr2+ and one Al3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Al3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Al3+ atom.
DOI: 10.17188/1281531
title: Materials Data on Hg8Br3O4 by Materials Project

description: Hg8O4Br3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a 2-coordinate geometry to two O2- and two equivalent Br1- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Hg–O bond lengths. There are one shorter (3.18 Å) and one longer (3.38 Å) Hg–Br bond lengths. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a 3-coordinate geometry to one Hg+1.38+, two O2-, and one Br1- atom. The Hg–Hg bond length is 2.75 Å. There are one shorter (2.41 Å) and one longer (2.45 Å) Hg–O bond lengths. The Hg–Br bond length is 2.83 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in a distorted L-shaped geometry to one Hg+1.38+ and one Br1- atom. The Hg–Hg bond length is 3.12 Å. The Hg–Br bond length is 3.83 Å. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted trigonal planar geometry to one O2- and two Br1- atoms. The Hg–O bond length is 3.07 Å. There are one shorter (3.17 Å) and one longer (3.42 Å) Hg–Br bond lengths. In the fifth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted bent 120 degrees geometry to one Hg+1.38+, one O2-, and one Br1- atom. The Hg–O bond length is 3.04 Å. The Hg–Br bond length is 2.83 Å. In the sixth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one Hg+1.38+, one O2-, and one Br1- atom. The Hg–O bond length is 2.51 Å. The Hg–Br bond length is 3.52 Å. In the seventh Hg+1.38+ site, Hg+1.38+ is bonded in a 2-coordinate geometry to one Hg+1.38+ and two equivalent Br1- atoms. The Hg–Hg bond length is 2.64 Å. There are one shorter (2.56 Å) and one longer (3.14 Å) Hg–Br bond lengths. In the eighth Hg+1.38+ site, Hg+1.38+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are two shorter (2.31 Å) and one longer (2.35 Å) Hg–O bond lengths. The Hg–Br bond length is 3.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg+1.38+ atoms to form corner-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg+1.38+ and one Br1- atom. The O–Br bond length is 1.78 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.38+ and one O2- atom. The O–O bond length is 1.42 Å. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg+1.38+ and one O2- atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg+1.38+ and one O2- atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to three Hg+1.38+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg+1.38+ atoms.
DOI: 10.17188/1281532
title: Materials Data on Os6C17SO17 (SG:33) 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: 10.17188/1281533
title: Materials Data on PRu4C15O14F3 by Materials Project

description: (Ru)4P(CO)14CF3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four fluoroform molecules, fifty-six formaldehyde molecules, four phosphine molecules, and sixteen ruthenium molecules.
DOI: 10.17188/1281534
title: Materials Data on LiLa2SbO6 by Materials Project

description: La2LiSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Li–O bond distances ranging from 2.18–2.21 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.89 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are four shorter (2.01 Å) and two longer (2.02 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent La3+, and one Sb5+ atom to form distorted corner-sharing OLiLa2Sb tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent La3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent La3+, and one Sb5+ atom.
DOI: 10.17188/1281537
title: Materials Data on Ir3(CO)8 by Materials Project

description: (Ir)3(CO)8 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of sixty-four formaldehyde molecules and twenty-four iridium molecules.
DOI: 10.17188/1281541
title: Materials Data on Bi2Te2O7 by Materials Project

description: Bi2Te2O7 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.86 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.68 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.07 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.96 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.90 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.86 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.85 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.88 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Bi3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te4+ atom.
DOI: 10.17188/1281542
title: Materials Data on TeAs(SeF3)2 by Materials Project

description: AsTe2Se4F9AsF3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four trifluoroarsine molecules and two AsTe2Se4F9 sheets oriented in the (0, 0, 1) direction. In each AsTe2Se4F9 sheet, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 2-coordinate geometry to one Se+1.50- and two F1- atoms. The Te–Se bond length is 2.65 Å. There are one shorter (1.97 Å) and one longer (2.54 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a distorted single-bond geometry to one Se+1.50- and one F1- atom. The Te–Se bond length is 2.76 Å. The Te–F bond length is 2.07 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 1-coordinate geometry to one Se+1.50- and one F1- atom. The Se–Se bond length is 2.41 Å. The Se–F bond length is 2.87 Å. In the second Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to one Te4+, two Se+1.50-, and two F1- atoms. The Se–Se bond length is 2.45 Å. There are one shorter (2.89 Å) and one longer (3.21 Å) Se–F bond lengths. In the third Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The Se–F bond length is 3.12 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to one Se+1.50- and two F1- atoms. There are one shorter (1.80 Å) and one longer (2.47 Å) Se–F bond lengths. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se+1.50- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Se+1.50- atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one As5+ and one Se+1.50- atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one As5+, one Te4+, and one Se+1.50- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to two Se+1.50- atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1281544
title: Materials Data on KB5O8 by Materials Project

description: KB5O8 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight KBO2 clusters and two B2O3 sheets oriented in the (0, 0, 1) direction. In each KBO2 cluster, K1+ is bonded in a 1-coordinate geometry to one O2- atom. The K–O bond length is 2.64 Å. B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one B3+ atom. In each B2O3 sheet, there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.34 Å) and one longer (1.52 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.29–1.49 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.44–1.49 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.
DOI: 10.17188/1281547
title: Materials Data on Na2Zn(SiO3)2 by Materials Project

description: Na2ZnSi2O6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.60 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.96 Å) and two longer (1.99 Å) Zn–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+, one Zn2+, and one Si4+ atom to form distorted corner-sharing ONa2ZnSi trigonal pyramids.
DOI: 10.17188/1281548
title: Materials Data on AgC3N3O2 (SG:1) 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: 10.17188/1281549
title: Materials Data on Ir3(CO)8 by Materials Project

description: (IrCO)2Ir(CO)2(CO)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules, four Ir(CO)2 clusters, and eight IrCO clusters. In each Ir(CO)2 cluster, Ir+3.33+ is bonded in a bent 150 degrees geometry to two C+0.75+ atoms. There is one shorter (1.66 Å) and one longer (1.70 Å) Ir–C bond length. There are two inequivalent C+0.75+ sites. In the first C+0.75+ site, C+0.75+ is bonded in a bent 120 degrees geometry to one Ir+3.33+ and one O2- atom. The C–O bond length is 0.97 Å. In the second C+0.75+ site, C+0.75+ is bonded in a distorted bent 120 degrees geometry to one Ir+3.33+ and one O2- atom. The C–O bond length is 1.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.75+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.75+ atom. In each IrCO cluster, Ir+3.33+ is bonded in a single-bond geometry to one C+0.75+ atom. The Ir–C bond length is 1.47 Å. C+0.75+ is bonded in a linear geometry to one Ir+3.33+ and one O2- atom. The C–O bond length is 0.90 Å. O2- is bonded in a single-bond geometry to one C+0.75+ atom.
DOI: 10.17188/1281550
title: Materials Data on Sr2HoRuO6 by Materials Project

description: Sr2HoRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.92 Å. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. All Ho–O bond lengths are 2.23 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent HoO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. All Ru–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ho3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ho3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ho3+, and one Ru5+ atom.
DOI: 10.17188/1281552
title: Materials Data on SbSe5F6 by Materials Project

description: (SbF3)2(SbF6)2(Se)15(SeF1)4SeF2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixty selen molecules, four selenium difluoride molecules, sixteen selenyl fluoride molecules, four SbF3 clusters, and eight SbF6 clusters. In each SbF3 cluster, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a single-bond geometry to one F1- atom. The Sb–F bond length is 2.57 Å. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.98 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In each SbF6 cluster, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1281553
title: Materials Data on KHgSbS3 by Materials Project

description: KHgSbS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of K–S bond distances ranging from 3.16–3.47 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.54 Å) and two longer (2.76 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.49 Å) and two longer (2.85 Å) Hg–S bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.48 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent K1+, one Hg2+, and one Sb3+ atom. In the second S2- site, S2- is bonded to three equivalent K1+, one Hg2+, and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SK3HgSb trigonal bipyramids. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to one K1+, two Hg2+, and one Sb3+ atom.