cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278862
title: Materials Data on VHO3 by Materials Project

description: V2O5H2O crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two water molecules and two V2O5 sheets oriented in the (0, 0, 1) direction. In each V2O5 sheet, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.09 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1278865
title: Materials Data on Zr(MoO4)2 by Materials Project

description: ZrMo2O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one ZrMo2O8 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Zr–O bond lengths are 2.14 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There is one shorter (1.72 Å) and three longer (1.83 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.
DOI: 10.17188/1278866
title: Materials Data on NaEuP2O7 by Materials Project

description: NaEuP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.98 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.69 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Eu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Eu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Eu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Eu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Eu3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Eu3+, and one P5+ atom.
DOI: 10.17188/1278868
title: Materials Data on VHO3 by Materials Project

description: V4HO10H3O2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two water water molecules and one V4HO10 sheet oriented in the (0, 0, 1) direction. In the V4HO10 sheet, there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.44 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.48 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.59–2.07 Å. In the fourth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.48 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four V5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1278869
title: Materials Data on V3(H3O5)2 by Materials Project

description: H2V3O8(H2O)2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of four water molecules and one H2V3O8 sheet oriented in the (1, 0, 0) direction. In the H2V3O8 sheet, there are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–2.01 Å. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.82 Å. In the third V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.71–1.79 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom.
DOI: 10.17188/1278872
title: Materials Data on V3(H3O5)2 by Materials Project

description: H2V3O8(H2O)2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of four water molecules and one H2V3O8 sheet oriented in the (1, 0, 0) direction. In the H2V3O8 sheet, there are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.78–1.96 Å. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.73–1.75 Å. In the third V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–1.85 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom.
DOI: 10.17188/1278874
title: Materials Data on CeGePt by Materials Project

description: CePtGe crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are a spread of Ce–Pt bond distances ranging from 3.01–3.26 Å. There are a spread of Ce–Ge bond distances ranging from 3.12–3.30 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are two shorter (3.13 Å) and four longer (3.22 Å) Ce–Pt bond lengths. There are two shorter (3.26 Å) and four longer (3.27 Å) Ce–Ge bond lengths. In the third Ce site, Ce is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are four shorter (3.26 Å) and two longer (3.32 Å) Ce–Pt bond lengths. There are four shorter (3.10 Å) and two longer (3.14 Å) Ce–Ge bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to six Ce, one Pt, and three Ge atoms. The Pt–Pt bond length is 3.20 Å. There are two shorter (2.60 Å) and one longer (2.63 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 10-coordinate geometry to six Ce and four Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.62–2.95 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ce, three Pt, and one Ge atom. The Ge–Ge bond length is 2.79 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ce and four Pt atoms.
DOI: 10.17188/1278875
title: Materials Data on Mn(ReO4)2 by Materials Project

description: Mn(ReO4)2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Mn(ReO4)2 sheet oriented in the (0, 0, 1) direction. Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–O bond length. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent ReO4 tetrahedra. All Mn–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Re7+ and one Mn2+ atom.
DOI: 10.17188/1278876
title: Materials Data on KGaCoC4Cl3O4 (SG:14) 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: 10.17188/1278877
title: Materials Data on In2Se by Materials Project

description: In2Se crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are four inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in an L-shaped geometry to two equivalent Se2- atoms. Both In–Se bond lengths are 2.97 Å. In the second In1+ site, In1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.81 Å) and two longer (2.99 Å) In–Se bond lengths. In the third In1+ site, In1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.83 Å) and two longer (2.88 Å) In–Se bond lengths. In the fourth In1+ site, In1+ is bonded in a T-shaped geometry to three Se2- atoms. There are a spread of In–Se bond distances ranging from 2.90–3.05 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six In1+ atoms to form SeIn6 octahedra that share corners with two equivalent SeIn5 trigonal bipyramids, edges with two equivalent SeIn6 octahedra, and edges with two equivalent SeIn5 trigonal bipyramids. In the second Se2- site, Se2- is bonded to five In1+ atoms to form SeIn5 trigonal bipyramids that share corners with two equivalent SeIn6 octahedra, corners with two equivalent SeIn5 trigonal bipyramids, edges with two equivalent SeIn6 octahedra, and an edgeedge with one SeIn5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 14–74°.
DOI: 10.17188/1278879
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of fifteen CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.05 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1278881
title: Materials Data on Ce5C2Cl9 by Materials Project

description: Ce5C2Cl9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The Ce–C bond length is 2.34 Å. There are a spread of Ce–Cl bond distances ranging from 2.83–3.01 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to two C3- and seven Cl1- atoms. There are one shorter (2.40 Å) and one longer (2.46 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.93–3.38 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to two C3- and five Cl1- atoms. There are one shorter (2.43 Å) and one longer (2.47 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.84–3.13 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.41 Å) and one longer (2.47 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.85–3.26 Å. In the fifth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to one C3- and seven Cl1- atoms. The Ce–C bond length is 2.38 Å. There are a spread of Ce–Cl bond distances ranging from 2.83–3.28 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four Ce3+ and one C3- atom. The C–C bond length is 1.49 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four Ce3+ and one C3- atom. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Ce3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Ce3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Ce3+ atoms.
DOI: 10.17188/1278882
title: Materials Data on Cr2Ag2O7 (SG:2) 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: 10.17188/1278884
title: Materials Data on Mn3GaN by Materials Project

description: Mn3GaN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a linear geometry to four equivalent Ga and two equivalent N atoms. All Mn–Ga bond lengths are 2.67 Å. Both Mn–N bond lengths are 1.89 Å. Ga is bonded to twelve equivalent Mn atoms to form GaMn12 cuboctahedra that share corners with twelve equivalent GaMn12 cuboctahedra, faces with six equivalent GaMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. N is bonded to six equivalent Mn atoms to form NMn6 octahedra that share corners with six equivalent NMn6 octahedra and faces with eight equivalent GaMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1278886
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of nine CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.05 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1278887
title: Materials Data on K4Zr6CBr18 by Materials Project

description: K4Zr6Br18C crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one K4Zr6Br18C sheet oriented in the (0, -1, 1) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of K–Br bond distances ranging from 2.60–3.49 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (2.56 Å) and one longer (3.28 Å) K–Br bond lengths. There are three inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Zr–Br bond distances ranging from 2.09–2.70 Å. In the second Zr3+ site, Zr3+ is bonded in a 1-coordinate geometry to one Zr3+, one C4-, and three Br1- atoms. The Zr–Zr bond length is 1.92 Å. The Zr–C bond length is 2.16 Å. There are a spread of Zr–Br bond distances ranging from 2.12–2.61 Å. In the third Zr3+ site, Zr3+ is bonded in a 5-coordinate geometry to one Zr3+, one C4-, and three Br1- atoms. The Zr–C bond length is 1.97 Å. There are a spread of Zr–Br bond distances ranging from 2.31–2.64 Å. C4- is bonded in a distorted hexagonal planar geometry to four Zr3+ and two equivalent Br1- atoms. Both C–Br bond lengths are 2.21 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to one K1+ and one Zr3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr3+ and one Br1- atom. The Br–Br bond length is 2.13 Å. In the fourth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Zr3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Zr3+ atom. In the sixth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Zr3+ and one Br1- atom. The Br–Br bond length is 2.13 Å. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to one K1+, two Zr3+, and one C4- atom. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Zr3+ and two Br1- atoms. In the ninth Br1- site, Br1- is bonded in a distorted L-shaped geometry to three K1+ atoms.
DOI: 10.17188/1278888
title: Materials Data on Fe2SiS4 by Materials Project

description: Fe2SiS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma 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 eight FeS6 octahedra, corners with four equivalent SiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and an edgeedge with one SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–S bond distances ranging from 2.42–2.53 Å. In the second 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 FeS6 octahedra, and edges with two equivalent SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–S bond distances ranging from 2.45–2.50 Å. 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 58–61°. There are one shorter (2.15 Å) and three longer (2.16 Å) Si–S bond lengths. There are three 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 Fe2+ and one Si4+ atom to form distorted corner-sharing SFe3Si trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom.