cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1694732
title: Materials Data on Li7Co5O12 by Materials Project

description: Li7Co5O12 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.03–2.14 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.00–2.17 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are four shorter (2.03 Å) and two longer (2.05 Å) Li–O bond lengths. There are three inequivalent Co+3.40+ sites. In the first Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Co–O bond distances ranging from 1.89–1.93 Å. In the second Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. All Co–O bond lengths are 1.93 Å. In the third Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Co–O bond distances ranging from 1.92–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Co+3.40+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+ and three Co+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to three Li1+ and three Co+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Co+3.40+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1694733
title: Materials Data on DyTe3 by Materials Project

description: DyTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two DyTe3 sheets oriented in the (0, 1, 0) direction. Dy3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of Dy–Te bond distances ranging from 3.21–3.29 Å. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 5-coordinate geometry to five equivalent Dy3+ atoms. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Dy3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.07 Å.
DOI: 10.17188/1694734
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.73 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.73 Å) Ce–Se bond lengths. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.73 Å. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.74 Å) Ce–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the tenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1694736
title: Materials Data on Sr3Ca5Mn8O24 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: 10.17188/1694737
title: Materials Data on Sm2Fe4Co13 by Materials Project

description: Sm2Fe4Co13 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to three equivalent Fe and sixteen Co atoms. All Sm–Fe bond lengths are 3.23 Å. There are a spread of Sm–Co bond distances ranging from 3.01–3.18 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to four Fe and fifteen Co atoms. There are one shorter (3.07 Å) and three longer (3.28 Å) Sm–Fe bond lengths. There are a spread of Sm–Co bond distances ranging from 3.01–3.20 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two Sm, one Fe, and nine Co atoms to form distorted FeSm2FeCo9 cuboctahedra that share corners with four equivalent FeSm2FeCo9 cuboctahedra, corners with ten CoSm3Fe3Co6 cuboctahedra, edges with six CoSm3Fe3Co6 cuboctahedra, faces with four equivalent FeSm2FeCo9 cuboctahedra, and faces with six CoSm3Fe3Co6 cuboctahedra. The Fe–Fe bond length is 2.61 Å. There are a spread of Fe–Co bond distances ranging from 2.40–2.54 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, three equivalent Fe, and ten Co atoms. There are a spread of Fe–Co bond distances ranging from 2.35–2.67 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two Sm, three Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.69 Å. In the second Co site, Co is bonded to three Sm, three Fe, and six Co atoms to form CoSm3Fe3Co6 cuboctahedra that share corners with five equivalent FeSm2FeCo9 cuboctahedra, corners with ten CoSm3Fe3Co6 cuboctahedra, edges with three equivalent FeSm2FeCo9 cuboctahedra, edges with five CoSm3Fe3Co6 cuboctahedra, faces with three equivalent FeSm2FeCo9 cuboctahedra, and faces with seven CoSm3Fe3Co6 cuboctahedra. Both Co–Co bond lengths are 2.44 Å. In the third Co site, Co is bonded to three Sm, two equivalent Fe, and seven Co atoms to form CoSm3Fe2Co7 cuboctahedra that share corners with five equivalent FeSm2FeCo9 cuboctahedra, corners with ten CoSm3Fe3Co6 cuboctahedra, edges with three equivalent FeSm2FeCo9 cuboctahedra, edges with five CoSm3Fe3Co6 cuboctahedra, faces with three equivalent FeSm2FeCo9 cuboctahedra, and faces with seven CoSm3Fe3Co6 cuboctahedra. The Co–Co bond length is 2.62 Å. In the fourth Co site, Co is bonded in a 1-coordinate geometry to one Sm, four Fe, and nine Co atoms.
DOI: 10.17188/1694738
title: Materials Data on Yb2InGa by Materials Project

description: Yb2InGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to four equivalent In and four equivalent Ga atoms. All Yb–In bond lengths are 3.25 Å. All Yb–Ga bond lengths are 3.25 Å. In is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1694739
title: Materials Data on Li2GaSn by Materials Project

description: Li2GaSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2GaSn ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Ga and one Sn atom. The Li–Ga bond length is 2.75 Å. The Li–Sn bond length is 2.75 Å. Ga is bonded in a linear geometry to two equivalent Li atoms. Sn is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1694740
title: Materials Data on CsPbI3 by Materials Project

description: CsPbI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.96–4.49 Å. Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are two shorter (3.21 Å) and four longer (3.22 Å) Pb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1694741
title: Materials Data on FeH10S2(NO2)4 by Materials Project

description: Fe(SO4)2(NH2)2(NH3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two ammonia molecules; two ammonia molecules; and one Fe(SO4)2 ribbon oriented in the (1, 0, 0) direction. In the Fe(SO4)2 ribbon, Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.20 Å) Fe–O bond lengths. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1694742
title: Materials Data on KMgO3 by Materials Project

description: KMgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All K–O bond lengths are 2.92 Å. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.06 Å. O is bonded in a distorted linear geometry to four equivalent K and two equivalent Mg atoms.
DOI: 10.17188/1694743
title: Materials Data on CaYPt2 by Materials Project

description: CaYPt2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Ca–Pt bond lengths are 3.02 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Y–Pt bond lengths are 3.02 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Y atoms.
DOI: 10.17188/1694744
title: Materials Data on CaB3O8 by Materials Project

description: CaB3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.05 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.53 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms.
DOI: 10.17188/1694745
title: Materials Data on Ta3N5 by Materials Project

description: Ta3N5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ta–N bond distances ranging from 2.06–2.31 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ta–N bond distances ranging from 2.05–2.28 Å. In the third Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ta–N bond distances ranging from 2.08–2.25 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to five Ta5+ atoms. In the second N3- site, N3- is bonded to four Ta5+ atoms to form distorted NTa4 tetrahedra that share corners with two equivalent NTa4 tetrahedra, corners with five equivalent NTa5 trigonal bipyramids, and an edgeedge with one NTa5 trigonal bipyramid. In the third N3- site, N3- is bonded in a 5-coordinate geometry to five Ta5+ atoms. In the fourth N3- site, N3- is bonded to five Ta5+ atoms to form distorted NTa5 trigonal bipyramids that share corners with five equivalent NTa4 tetrahedra, an edgeedge with one NTa4 tetrahedra, and edges with two equivalent NTa5 trigonal bipyramids. In the fifth N3- site, N3- is bonded in a 5-coordinate geometry to five Ta5+ atoms.
DOI: 10.17188/1694746
title: Materials Data on Cs2(CoN8)3 by Materials Project

description: Cs2(CoN8)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.17–3.68 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six N+0.33- atoms to form edge-sharing CoN6 octahedra. There are a spread of Co–N bond distances ranging from 2.10–2.20 Å. In the second Co2+ site, Co2+ is bonded to six N+0.33- atoms to form edge-sharing CoN6 octahedra. There are a spread of Co–N bond distances ranging from 2.02–2.34 Å. There are twelve inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.17 Å) and one longer (1.20 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to one Cs1+ and two N+0.33- atoms. There is one shorter (1.18 Å) and one longer (1.19 Å) N–N bond length. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Co2+ and one N+0.33- atom. The N–N bond length is 1.21 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the fifth N+0.33- site, N+0.33- is bonded to three Co2+ and one N+0.33- atom to form a mixture of distorted edge and corner-sharing NCo3N tetrahedra. The N–N bond length is 1.21 Å. In the sixth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the seventh N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Co2+ and one N+0.33- atom. In the eighth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and one N+0.33- atom. In the ninth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one Cs1+, one Co2+, and one N+0.33- atom. In the tenth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Co2+ and one N+0.33- atom. In the eleventh N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the twelfth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.
DOI: 10.17188/1694748
title: Materials Data on Ca3Fe2(SiO4)3 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: 10.17188/1694751
title: Materials Data on La2MoO6 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: 10.17188/1694752
title: Materials Data on CsCrFeF6 by Materials Project

description: CsCrFeF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent CrF6 octahedra and corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are a spread of Cs–F bond distances ranging from 3.15–3.43 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent FeF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 39–71°. There is four shorter (1.94 Å) and two longer (1.98 Å) Cr–F bond length. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent CrF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–71°. There are two shorter (2.06 Å) and four longer (2.11 Å) Fe–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cr3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cr3+, and one Fe2+ atom.
DOI: 10.17188/1694754
title: Materials Data on Li2NiP2O7 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: 10.17188/1694755
title: Materials Data on Li9V3P8O29 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: 10.17188/1694756
title: Materials Data on VGa by Materials Project

description: VGa crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. V is bonded to six equivalent V and six equivalent Ga atoms to form VV6Ga6 cuboctahedra that share corners with eighteen equivalent VV6Ga6 cuboctahedra, edges with six equivalent VV6Ga6 cuboctahedra, edges with twelve equivalent GaV6Ga6 cuboctahedra, faces with eight equivalent VV6Ga6 cuboctahedra, and faces with twelve equivalent GaV6Ga6 cuboctahedra. All V–V bond lengths are 2.78 Å. All V–Ga bond lengths are 2.70 Å. Ga is bonded to six equivalent V and six equivalent Ga atoms to form GaV6Ga6 cuboctahedra that share corners with eighteen equivalent GaV6Ga6 cuboctahedra, edges with six equivalent GaV6Ga6 cuboctahedra, edges with twelve equivalent VV6Ga6 cuboctahedra, faces with eight equivalent GaV6Ga6 cuboctahedra, and faces with twelve equivalent VV6Ga6 cuboctahedra. All Ga–Ga bond lengths are 2.78 Å.
DOI: 10.17188/1694757
title: Materials Data on Li3MnV(PO4)3 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: 10.17188/1694758
title: Materials Data on MnHg3S4 by Materials Project

description: MnHg3S4 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six HgS4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.50 Å) Mn–S bond lengths. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine HgS4 tetrahedra. There are one shorter (2.59 Å) and three longer (2.60 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 tetrahedra. There are three shorter (2.59 Å) and one longer (2.60 Å) Hg–S bond lengths. In the third Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine HgS4 tetrahedra. There are three shorter (2.59 Å) and one longer (2.62 Å) Hg–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the second S2- site, S2- is bonded to four Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Mn2+ and one Hg2+ atom to form corner-sharing SMn3Hg tetrahedra. In the fourth S2- site, S2- is bonded to one Mn2+ and three equivalent Hg2+ atoms to form corner-sharing SMnHg3 tetrahedra.