cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266592
title: Materials Data on Yb3Se4 by Materials Project

description: Yb3Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.90–3.22 Å. In the second Yb+2.67+ site, Yb+2.67+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–84°. There are a spread of Yb–Se bond distances ranging from 2.85–3.08 Å. In the third Yb+2.67+ site, Yb+2.67+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–84°. There are a spread of Yb–Se bond distances ranging from 2.86–3.00 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Yb+2.67+ and one Se2- atom. The Se–Se bond length is 2.65 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Yb+2.67+ and one Se2- atom. In the third Se2- site, Se2- is bonded to five Yb+2.67+ atoms to form a mixture of distorted corner and edge-sharing SeYb5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Yb+2.67+ atoms to form a mixture of corner and edge-sharing SeYb5 trigonal bipyramids.
DOI: 10.17188/1266593
title: Materials Data on AsS by Materials Project

description: SAs crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SAs clusters. there are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.30 Å. In the second As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) As–S bond lengths. In the third As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.30 Å) As–S bond lengths. In the fourth As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.21 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two As2+ atoms.
DOI: 10.17188/1266594
title: Materials Data on Se by Materials Project

description: Se is beta Selenium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four cyclooctaselenium molecules. there are eight inequivalent Se sites. In the first Se site, Se is bonded in a water-like geometry to two Se atoms. Both Se–Se bond lengths are 2.36 Å. In the second Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.37 Å. In the third Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.36 Å. In the fourth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.36 Å. In the fifth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.37 Å. In the sixth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.36 Å. In the seventh Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.37 Å. In the eighth Se site, Se is bonded in a water-like geometry to two Se atoms.
DOI: 10.17188/1266595
title: Materials Data on Pu by Materials Project

description: Pu is beta Plutonium structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Pu sites. In the first Pu site, Pu is bonded in a cuboctahedral geometry to twelve Pu atoms. There are a spread of Pu–Pu bond distances ranging from 3.00–3.31 Å. In the second Pu site, Pu is bonded in a 2-coordinate geometry to twelve Pu atoms. There are a spread of Pu–Pu bond distances ranging from 2.61–3.64 Å. In the third Pu site, Pu is bonded in a 12-coordinate geometry to fourteen Pu atoms. There are a spread of Pu–Pu bond distances ranging from 3.05–3.58 Å. In the fourth Pu site, Pu is bonded in a 12-coordinate geometry to twelve Pu atoms. There are a spread of Pu–Pu bond distances ranging from 3.09–3.42 Å. In the fifth Pu site, Pu is bonded in a 12-coordinate geometry to twelve Pu atoms. There are a spread of Pu–Pu bond distances ranging from 2.89–3.42 Å. In the sixth Pu site, Pu is bonded in a 1-coordinate geometry to fourteen Pu atoms. There are a spread of Pu–Pu bond distances ranging from 2.91–3.58 Å. In the seventh Pu site, Pu is bonded in a 2-coordinate geometry to ten Pu atoms. The Pu–Pu bond length is 2.67 Å.
DOI: 10.17188/1266596
title: Materials Data on Sc3Re2Si3 by Materials Project

description: Sc3Re2Si3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a distorted pentagonal planar geometry to five Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.74–2.91 Å. In the second Sc2+ site, Sc2+ is bonded to six Si4- atoms to form ScSi6 pentagonal pyramids that share corners with two equivalent ScSi6 pentagonal pyramids, a cornercorner with one ReSi4 tetrahedra, edges with three equivalent ScSi6 pentagonal pyramids, an edgeedge with one ReSi4 tetrahedra, and a faceface with one ReSi4 tetrahedra. There are a spread of Sc–Si bond distances ranging from 2.75–2.95 Å. In the third Sc2+ site, Sc2+ is bonded in a 5-coordinate geometry to six Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.75–3.33 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four Si4- atoms to form distorted ReSi4 tetrahedra that share a cornercorner with one ScSi6 pentagonal pyramid, an edgeedge with one ScSi6 pentagonal pyramid, edges with two equivalent ReSi4 tetrahedra, and a faceface with one ScSi6 pentagonal pyramid. There are a spread of Re–Si bond distances ranging from 2.40–2.46 Å. In the second Re3+ site, Re3+ is bonded in a rectangular see-saw-like geometry to four Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.47–2.59 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms. There are one shorter (2.58 Å) and one longer (2.70 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five Sc2+ and four Re3+ atoms. In the fourth Si4- site, Si4- is bonded in a 8-coordinate geometry to six Sc2+ and two equivalent Re3+ atoms.
DOI: 10.17188/1266597
title: Materials Data on AgAsS2 by Materials Project

description: AgAsS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted octahedral geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.65–3.14 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.60–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–3.40 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–3.57 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.35 Å. In the second As3+ site, As3+ is bonded in a 5-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.40 Å. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.33 Å) As–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+ and one As3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ag1+ and two As3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Ag1+ and two As3+ atoms. In the fourth S2- site, S2- is bonded to three Ag1+ and one As3+ atom to form distorted corner-sharing SAg3As tetrahedra. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one As3+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Ag1+ and two As3+ atoms.
DOI: 10.17188/1266598
title: Materials Data on Tl2S7N8 by Materials Project

description: (Tl)2(NS)3N5S4 is Modderite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 1,3,5,2,4,6-trithiatriazinane molecules; eight ramor molecules; and four N5S4 clusters. In each N5S4 cluster, there are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.65 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.63 Å) and one longer (1.67 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.63 Å) and one longer (1.67 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N1+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N1+ atoms.
DOI: 10.17188/1266599
title: Materials Data on GeS2 by Materials Project

description: GeS2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.25 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. All Ge–S bond lengths are 2.25 Å. In the third Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. All Ge–S bond lengths are 2.25 Å. In the fourth Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.25 Å) Ge–S bond lengths. In the fifth Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.25 Å) Ge–S bond lengths. In the sixth Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.25 Å) Ge–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the seventh S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the eighth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the ninth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the tenth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the eleventh S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the twelfth S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms.
DOI: 10.17188/1266600
title: Materials Data on VCo3 by Materials Project

description: Co3V is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with twelve VCo12 cuboctahedra, edges with twenty-four CoV4Co8 cuboctahedra, faces with six equivalent VCo12 cuboctahedra, and faces with twelve CoV4Co8 cuboctahedra. There are six shorter (2.48 Å) and six longer (2.49 Å) V–Co bond lengths. In the second V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with six CoV4Co8 cuboctahedra, corners with nine VCo12 cuboctahedra, edges with twenty-one CoV4Co8 cuboctahedra, faces with seven VCo12 cuboctahedra, and faces with twelve CoV4Co8 cuboctahedra. There are a spread of V–Co bond distances ranging from 2.45–2.53 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four V and eight Co atoms to form distorted CoV4Co8 cuboctahedra that share corners with twelve CoV4Co8 cuboctahedra, edges with eight VCo12 cuboctahedra, edges with sixteen CoV4Co8 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with fourteen CoV4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.56 Å. In the second Co site, Co is bonded to four V and eight Co atoms to form distorted CoV4Co8 cuboctahedra that share corners with twelve CoV4Co8 cuboctahedra, edges with eight VCo12 cuboctahedra, edges with sixteen CoV4Co8 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with fourteen CoV4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.56 Å. In the third Co site, Co is bonded to four V and eight Co atoms to form CoV4Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV4Co8 cuboctahedra, edges with seven VCo12 cuboctahedra, edges with fourteen CoV4Co8 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with fifteen CoV4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–2.50 Å. In the fourth Co site, Co is bonded to four V and eight Co atoms to form CoV4Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV4Co8 cuboctahedra, edges with seven VCo12 cuboctahedra, edges with fourteen CoV4Co8 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with fifteen CoV4Co8 cuboctahedra. The Co–V bond length is 2.48 Å. There are a spread of Co–Co bond distances ranging from 2.47–2.50 Å.
DOI: 10.17188/1266601
title: Materials Data on Bi3Se4 by Materials Project

description: Bi3Se4 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi3Se4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi+2.67+ sites. In the first Bi+2.67+ site, Bi+2.67+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Bi–Se bond lengths are 3.01 Å. In the second Bi+2.67+ site, Bi+2.67+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.87 Å) and three longer (3.22 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Bi+2.67+ atoms to form a mixture of edge and corner-sharing SeBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi+2.67+ atoms.
DOI: 10.17188/1266602
title: Materials Data on Tl2Mo9S11 by Materials Project

description: Mo9Tl2S11 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Mo+2.22+ sites. In the first Mo+2.22+ site, Mo+2.22+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.48 Å. In the second Mo+2.22+ site, Mo+2.22+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.62 Å. In the third Mo+2.22+ site, Mo+2.22+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.44–2.59 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 2.97–3.58 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 2.94–3.38 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.22+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.22+ and one Tl1+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Mo+2.22+ and two equivalent Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.22+ and one Tl1+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.22+ and one Tl1+ atom.
DOI: 10.17188/1266603
title: Materials Data on TaSe2 by Materials Project

description: TaSe2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one TaSe2 ribbon oriented in the (1, 0, 0) direction. there are three inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.63 Å) and two longer (2.67 Å) Ta–Se bond lengths. In the second Ta4+ site, Ta4+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.40–2.49 Å. In the third Ta4+ site, Ta4+ is bonded to four Se2- atoms to form distorted edge-sharing TaSe4 tetrahedra. There are a spread of Ta–Se bond distances ranging from 2.46–2.69 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two Ta4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ta4+ atoms. In the third Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Ta4+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Ta4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Ta4+ atom.
DOI: 10.17188/1266604
title: Materials Data on P4O7 by Materials Project

description: P4O7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetraphosphorus heptaoxide molecules. there are four inequivalent P+3.50+ sites. In the first P+3.50+ site, P+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.66 Å) and one longer (1.70 Å) P–O bond length. In the second P+3.50+ site, P+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.66 Å) and one longer (1.70 Å) P–O bond length. In the third P+3.50+ site, P+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.66 Å) and one longer (1.70 Å) P–O bond length. In the fourth P+3.50+ site, P+3.50+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.46–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P+3.50+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms.
DOI: 10.17188/1266605
title: Materials Data on Tl2SnS3 by Materials Project

description: Tl2SnS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.18–3.89 Å. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.31–3.52 Å. Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.49 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to six Tl1+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Tl1+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to three equivalent Tl1+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1266607
title: Materials Data on Fe2AgS3 by Materials Project

description: AgFe2S3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra, corners with five equivalent AgS4 trigonal pyramids, and edges with two equivalent FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.15 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with ten equivalent FeS4 tetrahedra and corners with two equivalent AgS4 trigonal pyramids. There are a spread of Ag–S bond distances ranging from 2.51–2.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Fe+2.50+ and one Ag1+ atom. In the second S2- site, S2- is bonded to two equivalent Fe+2.50+ and two equivalent Ag1+ atoms to form distorted corner-sharing SFe2Ag2 trigonal pyramids.