cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1354997
title: Materials Data on MgCuO2 by Materials Project

description: CuOMgO crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent MgO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with eight equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.03 Å) and two longer (2.24 Å) Mg–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.03 Å) and two longer (2.59 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.03 Å) and one longer (2.59 Å) O–Cu bond lengths. In the third O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
DOI: 10.17188/1354998
title: Materials Data on TeWSe by Materials Project

description: WTe2WSe2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one WSe2 sheet oriented in the (0, 0, 1) direction and one WTe2 sheet oriented in the (0, 0, 1) direction. In the WSe2 sheet, W4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.58 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the WTe2 sheet, W4+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W4+ atoms.
DOI: 10.17188/1354999
title: Materials Data on YFe2Bi2(SeO2)2 by Materials Project

description: Y(BiO2)2(FeSe)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two FeSe sheets oriented in the (0, 0, 1) direction and two Y(BiO2)2 sheets oriented in the (0, 0, 1) direction. In each FeSe sheet, Fe+2.50+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.58 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Fe+2.50+ atoms. In each Y(BiO2)2 sheet, Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.41 Å. Bi2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.27 Å. O2- is bonded to two equivalent Y3+ and two equivalent Bi2+ atoms to form a mixture of corner and edge-sharing OY2Bi2 tetrahedra.
DOI: 10.17188/1355000
title: Materials Data on MoSe2 by Materials Project

description: MoSe2 is Molybdenite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two MoSe2 sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1355001
title: Materials Data on Co2MoS4 by Materials Project

description: MoCo2S4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Mo4+ is bonded to four equivalent S2- atoms to form MoS4 tetrahedra that share corners with eight CoS4 tetrahedra. All Mo–S bond lengths are 2.27 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with four equivalent MoS4 tetrahedra and corners with four equivalent CoS4 tetrahedra. All Co–S bond lengths are 2.16 Å. In the second Co2+ site, Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with four equivalent MoS4 tetrahedra and corners with four equivalent CoS4 tetrahedra. All Co–S bond lengths are 2.15 Å. S2- is bonded in a trigonal non-coplanar geometry to one Mo4+ and two Co2+ atoms.
DOI: 10.17188/1355002
title: Materials Data on K3V2(PO4)3 by Materials Project

description: K3V2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.74 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.55–2.79 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.22 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V3+, and one P5+ atom.
DOI: 10.17188/1355003
title: Materials Data on Ba2CuH6 by Materials Project

description: Ba2CuH6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded to twelve H1- atoms to form a mixture of distorted edge, corner, and face-sharing BaH12 cuboctahedra. There are a spread of Ba–H bond distances ranging from 2.61–2.97 Å. Cu2+ is bonded in a square co-planar geometry to four H1- atoms. There is two shorter (1.60 Å) and two longer (1.72 Å) Cu–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing HBa4 tetrahedra. In the second H1- site, H1- is bonded in a single-bond geometry to four equivalent Ba2+ and one Cu2+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Cu2+ atom.
DOI: 10.17188/1355004
title: Materials Data on Ba4NbFeO8 by Materials Project

description: Ba4NbFeO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra and corners with three equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Ba–O bond distances ranging from 2.56–2.84 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.36 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three equivalent BaO6 pentagonal pyramids, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Nb–O bond distances ranging from 1.92–2.25 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nb5+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ba2+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Nb5+ atom.
DOI: 10.17188/1355006
title: Materials Data on Te2MoWS2 by Materials Project

description: WTe2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WTe2 sheet, W2+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1355007
title: Materials Data on TeWS by Materials Project

description: WTe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one WS2 sheet oriented in the (0, 0, 1) direction and one WTe2 sheet oriented in the (0, 0, 1) direction. In the WS2 sheet, W4+ is bonded to six S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the WTe2 sheet, W4+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W4+ atoms.
DOI: 10.17188/1355009
title: Materials Data on Na2Zn3Se4 by Materials Project

description: Na2Zn3Se4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.19–3.56 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.49 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing ZnSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.60 Å) Zn–Se bond lengths. Se2- is bonded in a 7-coordinate geometry to four equivalent Na1+ and three Zn2+ atoms.
DOI: 10.17188/1355010
title: Materials Data on Na2Zn2Se3 by Materials Project

description: Na2Zn2Se3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with six ZnSe4 tetrahedra, corners with six equivalent NaSe5 trigonal bipyramids, edges with five NaSe6 octahedra, and edges with six ZnSe4 tetrahedra. There are a spread of Na–Se bond distances ranging from 3.02–3.14 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with eight ZnSe4 tetrahedra, corners with four equivalent NaSe5 trigonal bipyramids, edges with three equivalent NaSe6 octahedra, edges with four ZnSe4 tetrahedra, and faces with two equivalent NaSe5 trigonal bipyramids. There are a spread of Na–Se bond distances ranging from 3.04–3.14 Å. In the third Na1+ site, Na1+ is bonded to five Se2- atoms to form distorted NaSe5 trigonal bipyramids that share corners with five NaSe6 octahedra, corners with six ZnSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, edges with three ZnSe4 tetrahedra, edges with two equivalent NaSe5 trigonal bipyramids, and a faceface with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Na–Se bond distances ranging from 2.86–3.43 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three NaSe6 octahedra, corners with five ZnSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, edges with three NaSe6 octahedra, an edgeedge with one ZnSe4 tetrahedra, and edges with two equivalent NaSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–50°. There are a spread of Zn–Se bond distances ranging from 2.48–2.55 Å. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four NaSe6 octahedra, corners with three equivalent ZnSe4 tetrahedra, corners with four equivalent NaSe5 trigonal bipyramids, edges with two NaSe6 octahedra, edges with two ZnSe4 tetrahedra, and an edgeedge with one NaSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of Zn–Se bond distances ranging from 2.47–2.56 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to four Na1+ and three Zn2+ atoms. In the second Se2- site, Se2- is bonded to three Na1+ and three Zn2+ atoms to form a mixture of distorted edge and corner-sharing SeNa3Zn3 pentagonal pyramids. In the third Se2- site, Se2- is bonded to four Na1+ and two Zn2+ atoms to form a mixture of distorted edge, face, and corner-sharing SeNa4Zn2 pentagonal pyramids.
DOI: 10.17188/1355012
title: Materials Data on AlSb by Materials Project

description: AlSb is BCT5-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Al3+ is bonded to five equivalent Sb3- atoms to form a mixture of edge and corner-sharing AlSb5 trigonal bipyramids. There are a spread of Al–Sb bond distances ranging from 2.79–2.88 Å. Sb3- is bonded to five equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SbAl5 trigonal bipyramids.
DOI: 10.17188/1355013
title: Materials Data on Fe2SiS4 by Materials Project

description: Fe2SiS4 is Spinel-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four equivalent FeS6 octahedra, corners with two equivalent SiS4 tetrahedra, edges with four equivalent FeS6 octahedra, and edges with two equivalent SiS4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.20 Å) and four longer (2.36 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent FeS6 octahedra and corners with six equivalent SiS4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–S bond lengths are 2.40 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with six FeS6 octahedra and edges with three equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. All Si–S bond lengths are 2.15 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the second S2- site, S2- is bonded to three equivalent Fe2+ and one Si4+ atom to form corner-sharing SFe3Si tetrahedra.
DOI: 10.17188/1355014
title: Materials Data on Na2Zn2Se3 by Materials Project

description: Na2Zn2Se3 is Spinel-like structured and crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.90–3.14 Å. Zn2+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing ZnSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.42–2.57 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Zn2+ atoms to form distorted SeNa3Zn3 pentagonal pyramids that share corners with six equivalent SeNa2Zn2 tetrahedra and edges with six equivalent SeNa3Zn3 pentagonal pyramids. In the second Se2- site, Se2- is bonded to two equivalent Na1+ and two equivalent Zn2+ atoms to form distorted corner-sharing SeNa2Zn2 tetrahedra.
DOI: 10.17188/1355015
title: Materials Data on Na2ZnSe2 by Materials Project

description: Na2ZnSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.93–3.53 Å. In the second Na1+ site, Na1+ is bonded to four equivalent Se2- atoms to form distorted NaSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and edges with four equivalent NaSe4 tetrahedra. There are a spread of Na–Se bond distances ranging from 2.94–3.03 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and an edgeedge with one ZnSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.43–2.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and three equivalent Zn2+ atoms. In the second Se2- site, Se2- is bonded to six Na1+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SeNa6Zn pentagonal bipyramids.
DOI: 10.17188/1355016
title: Materials Data on Fe2SiS4 by Materials Project

description: Fe2SiS4 is Spinel-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six SiS4 tetrahedra and edges with six FeS6 octahedra. There are four shorter (2.37 Å) and two longer (2.43 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with two equivalent SiS4 tetrahedra, edges with six FeS6 octahedra, and edges with two equivalent SiS4 tetrahedra. There are two shorter (2.25 Å) and four longer (2.31 Å) Fe–S bond lengths. In the third Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with two equivalent FeS6 octahedra, corners with two SiS4 tetrahedra, edges with five FeS6 octahedra, and edges with two SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Fe–S bond distances ranging from 2.23–2.35 Å. In the fourth Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four equivalent FeS6 octahedra, corners with two equivalent SiS4 tetrahedra, edges with four equivalent FeS6 octahedra, and edges with two equivalent SiS4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.22 Å) and four longer (2.37 Å) Fe–S bond lengths. In the fifth Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve FeS6 octahedra and corners with six SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are two shorter (2.37 Å) and four longer (2.38 Å) Fe–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with six FeS6 octahedra and edges with three FeS6 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. There are a spread of Si–S bond distances ranging from 2.14–2.17 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with six FeS6 octahedra and edges with three FeS6 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. There are two shorter (2.16 Å) and two longer (2.18 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a see-saw-like geometry to three Fe2+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Fe2+ and one Si4+ atom to form distorted corner-sharing SFe3Si tetrahedra. In the third S2- site, S2- is bonded in a see-saw-like geometry to three Fe2+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the fifth S2- site, S2- is bonded to three Fe2+ and one Si4+ atom to form corner-sharing SFe3Si tetrahedra. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom.