cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739894
title: Materials Data on KH8WN2(OF)3 by Materials Project

description: (NH4)2KWO3F3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two ammonium molecules and one KWNH4(OF)3 framework. In the KWNH4(OF)3 framework, K1+ is bonded to three O2- and three F1- atoms to form distorted KO3F3 octahedra that share corners with six equivalent WO3F3 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of K–O bond distances ranging from 2.68–2.94 Å. There are a spread of K–F bond distances ranging from 2.61–2.66 Å. W6+ is bonded to three O2- and three F1- atoms to form WO3F3 octahedra that share corners with six equivalent KO3F3 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of W–O bond distances ranging from 1.80–1.88 Å. There are two shorter (2.00 Å) and one longer (2.17 Å) W–F bond lengths. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.08 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.62 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.76 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one W6+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W6+, and one H1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one W6+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and one W6+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and one W6+ atom.
DOI: 10.17188/1739895
title: Materials Data on Al3BC3 by Materials Project

description: Al3BC3 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 tetrahedra. There are a spread of Al–C bond distances ranging from 2.02–2.07 Å. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 tetrahedra. There are three shorter (2.03 Å) and one longer (2.08 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of distorted edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.98 Å) and one longer (2.39 Å) Al–C bond lengths. In the fourth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.99 Å) and one longer (2.23 Å) Al–C bond lengths. In the fifth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.99 Å) and one longer (2.17 Å) Al–C bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two C4- atoms. Both B–C bond lengths are 1.44 Å. In the second B3+ site, B3+ is bonded in a linear geometry to two C4- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) B–C bond length. In the third B3+ site, B3+ is bonded in a linear geometry to two C4- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) B–C bond length. There are seven inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Al3+ and one B3+ atom to form corner-sharing CAl3B tetrahedra. In the second C4- site, C4- is bonded to three equivalent Al3+ and one B3+ atom to form CAl3B tetrahedra that share corners with three equivalent CAl3B tetrahedra and corners with seven CAl4B trigonal bipyramids. In the third C4- site, C4- is bonded in a 5-coordinate geometry to four Al3+ and one B3+ atom. In the fourth C4- site, C4- is bonded to three equivalent Al3+ and one B3+ atom to form CAl3B tetrahedra that share corners with three equivalent CAl3B tetrahedra and corners with six CAl4B trigonal bipyramids. In the fifth C4- site, C4- is bonded to four Al3+ and one B3+ atom to form distorted CAl4B trigonal bipyramids that share corners with seven CAl3B tetrahedra and edges with three equivalent CAl5 trigonal bipyramids. In the sixth C4- site, C4- is bonded to four Al3+ and one B3+ atom to form distorted CAl4B trigonal bipyramids that share corners with four CAl3B tetrahedra and edges with three equivalent CAl5 trigonal bipyramids. In the seventh C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three CAl3B tetrahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with two CAl4B trigonal bipyramids.
DOI: 10.17188/1740025
title: Materials Data on MoS3 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: 10.17188/1740026
title: Materials Data on La2Mn3CuGe4 by Materials Project

description: La2Mn3CuGe4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to six Mn, two equivalent Cu, and eight Ge atoms. There are two shorter (3.40 Å) and four longer (3.41 Å) La–Mn bond lengths. Both La–Cu bond lengths are 3.40 Å. There are four shorter (3.21 Å) and four longer (3.24 Å) La–Ge bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent La and four equivalent Ge atoms to form MnLa4Ge4 tetrahedra that share corners with eight equivalent CuLa4Mn4Ge4 cuboctahedra, corners with four equivalent MnLa4Cu4Ge4 tetrahedra, edges with six MnLa4Ge4 tetrahedra, and faces with four equivalent MnLa4Ge4 tetrahedra. All Mn–Ge bond lengths are 2.47 Å. In the second Mn site, Mn is bonded to four equivalent La, four equivalent Cu, and four equivalent Ge atoms to form distorted MnLa4Cu4Ge4 tetrahedra that share corners with sixteen MnLa4Ge4 tetrahedra, edges with two equivalent MnLa4Ge4 tetrahedra, faces with four equivalent CuLa4Mn4Ge4 cuboctahedra, and faces with four equivalent MnLa4Cu4Ge4 tetrahedra. All Mn–Cu bond lengths are 2.93 Å. All Mn–Ge bond lengths are 2.49 Å. In the third Mn site, Mn is bonded to four equivalent La and four equivalent Ge atoms to form MnLa4Ge4 tetrahedra that share corners with four equivalent CuLa4Mn4Ge4 cuboctahedra, corners with eight equivalent MnLa4Cu4Ge4 tetrahedra, edges with two equivalent CuLa4Mn4Ge4 cuboctahedra, edges with four equivalent MnLa4Ge4 tetrahedra, and faces with four equivalent MnLa4Ge4 tetrahedra. All Mn–Ge bond lengths are 2.47 Å. Cu is bonded to four equivalent La, four equivalent Mn, and four equivalent Ge atoms to form distorted CuLa4Mn4Ge4 cuboctahedra that share corners with four equivalent CuLa4Mn4Ge4 cuboctahedra, corners with twelve MnLa4Ge4 tetrahedra, edges with two equivalent MnLa4Ge4 tetrahedra, faces with four equivalent CuLa4Mn4Ge4 cuboctahedra, and faces with four equivalent MnLa4Cu4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Mn, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.68 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four Mn, and one Ge atom.
DOI: 10.17188/1740027
title: Materials Data on LiAlAs2 by Materials Project

description: LiAlAs2 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four As2- atoms. There are a spread of Li–As bond distances ranging from 2.58–2.89 Å. Al3+ is bonded in a 5-coordinate geometry to five As2- atoms. There are a spread of Al–As bond distances ranging from 2.46–2.86 Å. There are four inequivalent As2- sites. In the first As2- site, As2- is bonded in a distorted hexagonal planar geometry to four equivalent Li1+ and two equivalent Al3+ atoms. In the second As2- site, As2- is bonded in a 6-coordinate geometry to two equivalent Li1+ and four equivalent Al3+ atoms. In the third As2- site, As2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Al3+ atoms. In the fourth As2- site, As2- is bonded in a distorted water-like geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1740028
title: Materials Data on V2O3F 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: 10.17188/1740029
title: Materials Data on Dy2MgS4 by Materials Project

description: MgDy2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four DyS6 octahedra, edges with four DyS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mg–S bond distances ranging from 2.54–2.64 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with three equivalent DyS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six DyS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Dy–S bond distances ranging from 2.69–2.82 Å. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with three equivalent DyS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four DyS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Dy–S bond distances ranging from 2.64–2.84 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SDy2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Dy3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Dy3+ atoms to form SDy3Mg2 square pyramids that share corners with two equivalent SDy2Mg3 square pyramids and edges with five SDy3Mg2 square pyramids.
DOI: 10.17188/1740030
title: Materials Data on KLiWO5 by Materials Project

description: KLiWO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.68–3.24 Å. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent WO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. W is bonded to four O atoms to form WO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.79–1.84 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one W atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Li, and one W atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Li atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Li, and one W atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Li, and one W atom.
DOI: 10.17188/1740031
title: Materials Data on CaLaMn2O6 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: 10.17188/1740032
title: Materials Data on NaSr3 by Materials Project

description: NaSr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve equivalent Sr atoms to form NaSr12 cuboctahedra that share corners with six equivalent NaSr12 cuboctahedra, corners with twelve equivalent SrNa4Sr8 cuboctahedra, edges with eighteen equivalent SrNa4Sr8 cuboctahedra, faces with eight equivalent NaSr12 cuboctahedra, and faces with twelve equivalent SrNa4Sr8 cuboctahedra. All Na–Sr bond lengths are 4.16 Å. Sr is bonded to four equivalent Na and eight equivalent Sr atoms to form SrNa4Sr8 cuboctahedra that share corners with four equivalent NaSr12 cuboctahedra, corners with fourteen equivalent SrNa4Sr8 cuboctahedra, edges with six equivalent NaSr12 cuboctahedra, edges with twelve equivalent SrNa4Sr8 cuboctahedra, faces with four equivalent NaSr12 cuboctahedra, and faces with sixteen equivalent SrNa4Sr8 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 4.15–4.18 Å.
DOI: 10.17188/1740033
title: Materials Data on NbBr4NO by Materials Project

description: (NbOBr4)2N2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of six ammonia molecules and two NbOBr4 ribbons oriented in the (1, 0, 1) direction. In each NbOBr4 ribbon, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two equivalent O2- and four Br1- atoms to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedral tilt angles are 13°. Both Nb–O bond lengths are 1.95 Å. There are two shorter (2.54 Å) and two longer (2.59 Å) Nb–Br bond lengths. In the second Nb5+ site, Nb5+ is bonded to two O2- and four Br1- atoms to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. Both Nb–O bond lengths are 1.95 Å. There are two shorter (2.55 Å) and two longer (2.58 Å) Nb–Br bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom.
DOI: 10.17188/1740034
title: Materials Data on Li4NbCr5O12 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: 10.17188/1740035
title: Materials Data on Cu3Bi2S3Br2 by Materials Project

description: Cu3Bi2S3Br2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to two equivalent S2- and two equivalent Br1- atoms. There are one shorter (2.24 Å) and one longer (2.33 Å) Cu–S bond lengths. There are one shorter (2.66 Å) and one longer (2.68 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded to three S2- and one Br1- atom to form distorted corner-sharing CuS3Br tetrahedra. There are two shorter (2.27 Å) and one longer (2.28 Å) Cu–S bond lengths. The Cu–Br bond length is 2.81 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.23 Å) and two longer (2.24 Å) Cu–S bond lengths. There are two inequivalent Bi+2.50+ sites. In the first Bi+2.50+ site, Bi+2.50+ is bonded in a 7-coordinate geometry to three S2- and four Br1- atoms. There are one shorter (2.67 Å) and two longer (2.70 Å) Bi–S bond lengths. There are a spread of Bi–Br bond distances ranging from 3.26–3.41 Å. In the second Bi+2.50+ site, Bi+2.50+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent Br1- atoms. There are one shorter (2.66 Å) and one longer (2.70 Å) Bi–S bond lengths. There are one shorter (3.24 Å) and one longer (3.36 Å) Bi–Br bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cu1+ and one Bi+2.50+ atom to form distorted SCu4Bi trigonal bipyramids that share corners with four equivalent SCu2Bi2 tetrahedra and corners with four equivalent SCu4Bi trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Cu1+ and two equivalent Bi+2.50+ atoms to form a mixture of distorted edge and corner-sharing SCu2Bi2 tetrahedra. In the third S2- site, S2- is bonded to two Cu1+ and two equivalent Bi+2.50+ atoms to form distorted SCu2Bi2 tetrahedra that share corners with four SCu2Bi2 tetrahedra and corners with four equivalent SCu4Bi trigonal bipyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Cu1+ and two equivalent Bi+2.50+ atoms.
DOI: 10.17188/1740036
title: Materials Data on Na3Fe2(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: 10.17188/1740037
title: Materials Data on ZrMnO3 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: 10.17188/1740038
title: Materials Data on Sr2Ti2Sb2OF2 by Materials Project

description: Sr2Ti2Sb2OF2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent F1- atoms. All Sr–Sb bond lengths are 3.46 Å. All Sr–F bond lengths are 2.50 Å. Ti3+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent O2- atoms. All Ti–Sb bond lengths are 2.90 Å. Both Ti–O bond lengths are 2.06 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Ti3+ atoms. O2- is bonded in a square co-planar geometry to four equivalent Ti3+ atoms. F1- is bonded to four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra.
DOI: 10.17188/1740039
title: Materials Data on BaLa2Cl8 by Materials Project

description: BaLa2Cl8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (3.08 Å) and four longer (3.51 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. All Ba–Cl bond lengths are 3.05 Å. La3+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.68–3.00 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent La3+ atoms.
DOI: 10.17188/1740040
title: Materials Data on Tb2ZnIr by Materials Project

description: Tb2IrZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Zn atoms. All Tb–Ir bond lengths are 3.03 Å. All Tb–Zn bond lengths are 3.03 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.
DOI: 10.17188/1740041
title: Materials Data on InCuTe2 by Materials Project

description: CuInTe2 is Enargite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and corners with eight equivalent InTe4 tetrahedra. All Cu–Te bond lengths are 2.61 Å. In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All In–Te bond lengths are 2.86 Å. Te2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form corner-sharing TeIn2Cu2 tetrahedra.
DOI: 10.17188/1740042
title: Materials Data on TmAgS2 by Materials Project

description: TmAgS2 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with four equivalent TmS6 octahedra, corners with three equivalent AgS5 trigonal bipyramids, edges with four equivalent TmS6 octahedra, and edges with six equivalent AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Tm–S bond distances ranging from 2.69–2.74 Å. Ag1+ is bonded to five S2- atoms to form AgS5 trigonal bipyramids that share corners with three equivalent TmS6 octahedra, corners with eight equivalent AgS5 trigonal bipyramids, and edges with six equivalent TmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–75°. There are a spread of Ag–S bond distances ranging from 2.70–2.83 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Tm3+ and three equivalent Ag1+ atoms to form STm3Ag3 octahedra that share corners with four equivalent STm3Ag3 octahedra, corners with three equivalent STm3Ag2 trigonal bipyramids, edges with four equivalent STm3Ag3 octahedra, and edges with six equivalent STm3Ag2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–11°. In the second S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Ag1+ atoms to form distorted STm3Ag2 trigonal bipyramids that share corners with three equivalent STm3Ag3 octahedra, corners with eight equivalent STm3Ag2 trigonal bipyramids, and edges with six equivalent STm3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–75°.