cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687312
title: Materials Data on SmCo3Ni2 by Materials Project

description: SmCo3Ni2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded in a distorted hexagonal planar geometry to twelve equivalent Co and six equivalent Ni atoms. All Sm–Co bond lengths are 3.18 Å. All Sm–Ni bond lengths are 2.84 Å. Co is bonded to four equivalent Sm, four equivalent Co, and four equivalent Ni atoms to form a mixture of corner, edge, and face-sharing CoSm4Co4Ni4 cuboctahedra. All Co–Co bond lengths are 2.46 Å. All Co–Ni bond lengths are 2.47 Å. Ni is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Co atoms.
DOI: 10.17188/1687313
title: Materials Data on TaVW2 by Materials Project

description: TaVW2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaVW2 ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent W atoms. Both Ta–W bond lengths are 2.30 Å. V is bonded in a linear geometry to two equivalent W atoms. Both V–W bond lengths are 2.25 Å. W is bonded in a linear geometry to one Ta and one V atom.
DOI: 10.17188/1687316
title: Materials Data on Ba2GaSbTe5 by Materials Project

description: Ba2GaSbTe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.64–3.79 Å. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with three equivalent SbTe6 octahedra and an edgeedge with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Ga–Te bond distances ranging from 2.60–2.69 Å. Sb3+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with three equivalent GaTe4 tetrahedra, edges with two equivalent SbTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Sb–Te bond distances ranging from 2.86–3.51 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ga3+, and two equivalent Sb3+ atoms. In the third Te2- site, Te2- is bonded to four equivalent Ba2+ and one Sb3+ atom to form distorted corner-sharing TeBa4Sb square pyramids. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ga3+, and one Sb3+ atom.
DOI: 10.17188/1687317
title: Materials Data on Gd2Hf2O7 by Materials Project

description: Gd2Hf2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.29 Å) and six longer (2.56 Å) Gd–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Hf–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing OGd2Hf2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.
DOI: 10.17188/1687318
title: Materials Data on EuInRh by Materials Project

description: EuRhIn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu is bonded in a 5-coordinate geometry to five equivalent Rh and six equivalent In atoms. There are a spread of Eu–Rh bond distances ranging from 3.13–3.19 Å. There are a spread of Eu–In bond distances ranging from 3.38–3.51 Å. Rh is bonded in a 9-coordinate geometry to five equivalent Eu and four equivalent In atoms. There are three shorter (2.80 Å) and one longer (2.83 Å) Rh–In bond lengths. In is bonded in a 4-coordinate geometry to six equivalent Eu and four equivalent Rh atoms.
DOI: 10.17188/1687319
title: Materials Data on Ba2GdV3O11 by Materials Project

description: Ba2GdV3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.37 Å. In the second 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 2.81–3.15 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.89 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.82 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.83 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Gd3+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Gd3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Gd3+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Gd3+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Gd3+, and one V5+ atom.
DOI: 10.17188/1687320
title: Materials Data on InGaCu2(TeSe)2 by Materials Project

description: Cu2InGa(TeSe)2 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent CuTe2Se2 tetrahedra, corners with four equivalent InTe2Se2 tetrahedra, and corners with four equivalent GaTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.59 Å. Both Cu–Se bond lengths are 2.50 Å. In the second Cu1+ site, Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent CuTe2Se2 tetrahedra, corners with four equivalent InTe2Se2 tetrahedra, and corners with four equivalent GaTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.58 Å. Both Cu–Se bond lengths are 2.46 Å. In3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form InTe2Se2 tetrahedra that share corners with four equivalent GaTe2Se2 tetrahedra and corners with eight CuTe2Se2 tetrahedra. Both In–Te bond lengths are 2.82 Å. Both In–Se bond lengths are 2.69 Å. Ga3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form GaTe2Se2 tetrahedra that share corners with four equivalent InTe2Se2 tetrahedra and corners with eight CuTe2Se2 tetrahedra. Both Ga–Te bond lengths are 2.67 Å. Both Ga–Se bond lengths are 2.52 Å. Te2- is bonded to two Cu1+, one In3+, and one Ga3+ atom to form TeInGaCu2 tetrahedra that share corners with four equivalent TeInGaCu2 tetrahedra and corners with eight equivalent SeInGaCu2 tetrahedra. Se2- is bonded to two Cu1+, one In3+, and one Ga3+ atom to form SeInGaCu2 tetrahedra that share corners with four equivalent SeInGaCu2 tetrahedra and corners with eight equivalent TeInGaCu2 tetrahedra.
DOI: 10.17188/1687321
title: Materials Data on Ce3Eu by Materials Project

description: EuCe3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded to twelve Ce atoms to form EuCe12 cuboctahedra that share corners with four equivalent EuCe12 cuboctahedra, corners with eight equivalent CeCe8Eu4 cuboctahedra, edges with eight equivalent EuCe12 cuboctahedra, edges with sixteen equivalent CeCe8Eu4 cuboctahedra, faces with four equivalent EuCe12 cuboctahedra, and faces with fourteen CeCe8Eu4 cuboctahedra. There are four shorter (3.41 Å) and eight longer (3.44 Å) Eu–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Eu and eight Ce atoms to form CeCe8Eu4 cuboctahedra that share corners with twelve equivalent CeCe8Eu4 cuboctahedra, edges with eight equivalent EuCe12 cuboctahedra, edges with sixteen CeCe8Eu4 cuboctahedra, faces with four equivalent EuCe12 cuboctahedra, and faces with fourteen CeCe8Eu4 cuboctahedra. There are four shorter (3.41 Å) and four longer (3.44 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to four equivalent Eu and eight equivalent Ce atoms to form CeCe8Eu4 cuboctahedra that share corners with four equivalent CeCe8Eu4 cuboctahedra, corners with eight equivalent EuCe12 cuboctahedra, edges with twenty-four CeCe8Eu4 cuboctahedra, faces with six equivalent EuCe12 cuboctahedra, and faces with twelve CeCe8Eu4 cuboctahedra.
DOI: 10.17188/1687322
title: Materials Data on NaBC 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: 10.17188/1687323
title: Materials Data on Co(NiO2)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: 10.17188/1687324
title: Materials Data on RbMgCrF6 by Materials Project

description: RbMgCrF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with six equivalent MgF6 octahedra and corners with six equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Rb–F bond distances ranging from 3.14–3.24 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent CrF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There is two shorter (1.97 Å) and four longer (2.02 Å) Mg–F bond length. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent MgF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There is four shorter (1.93 Å) and two longer (1.97 Å) Cr–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Cr3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Mg2+, and one Cr3+ atom.
DOI: 10.17188/1687325
title: Materials Data on LiFeSiO4 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: 10.17188/1687326
title: Materials Data on Ca2VWO6 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: 10.17188/1687327
title: Materials Data on Zr3Cu8 by Materials Project

description: Cu8Zr3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.71–3.06 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to thirteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.69–3.15 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded to five Zr and seven Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuZr5Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.44–2.83 Å. In the second Cu site, Cu is bonded in a distorted q6 geometry to three Zr and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.66 Å. In the third Cu site, Cu is bonded to five Zr and seven Cu atoms to form a mixture of corner, edge, and face-sharing CuZr5Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.59 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to four Zr and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.71–3.02 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to five Zr and seven Cu atoms. The Cu–Cu bond length is 2.54 Å. In the sixth Cu site, Cu is bonded in a 11-coordinate geometry to six Zr and five Cu atoms.
DOI: 10.17188/1687329
title: Materials Data on Mn6OF11 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: 10.17188/1687330
title: Materials Data on CsLiMg6O7 by Materials Project

description: CsLiMg6O7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.81 Å) and one longer (3.46 Å) Cs–O bond lengths. Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.08 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent MgO5 square pyramids, edges with four equivalent MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. There are four shorter (2.08 Å) and one longer (2.15 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra and edges with eight MgO5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mg–O bond distances ranging from 2.02–2.37 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.91–2.62 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent MgO5 square pyramids, edges with two equivalent MgO6 octahedra, and edges with six MgO5 square pyramids. There are four shorter (2.08 Å) and one longer (2.14 Å) Mg–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share corners with four equivalent OMg5 square pyramids, edges with four equivalent OMg6 octahedra, and edges with four equivalent OCsMg5 square pyramids. In the second O2- site, O2- is bonded to five Mg2+ atoms to form distorted OMg5 trigonal bipyramids that share a cornercorner with one OCsMg5 square pyramid, corners with four equivalent OMg5 trigonal bipyramids, and edges with four equivalent OMg6 octahedra. In the third O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form distorted OCsMg5 square pyramids that share corners with four equivalent OCsMg5 square pyramids, a cornercorner with one OMg5 trigonal bipyramid, edges with four equivalent OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cs1+, two equivalent Li1+, and one Mg2+ atom. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form distorted OMg6 octahedra that share corners with four equivalent OMg6 octahedra, edges with four equivalent OMg6 octahedra, edges with four OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–7°.
DOI: 10.17188/1687331
title: Materials Data on HoPd by Materials Project

description: HoPd is alpha-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 7-coordinate geometry to seven equivalent Pd atoms. There are a spread of Ho–Pd bond distances ranging from 2.88–3.01 Å. Pd is bonded in a 7-coordinate geometry to seven equivalent Ho atoms.
DOI: 10.17188/1687332
title: Materials Data on Sb3O8 by Materials Project

description: Sb3O8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Sb–O bond distances ranging from 1.95–2.17 Å. In the second Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Sb–O bond distances ranging from 1.96–2.12 Å. In the third Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Sb–O bond distances ranging from 1.95–2.16 Å. In the fourth Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.13 Å. In the fifth Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Sb–O bond distances ranging from 1.95–2.17 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the seventh O site, O is bonded in a water-like geometry to two Sb atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the eleventh O site, O is bonded in a water-like geometry to two Sb atoms. In the twelfth O site, O is bonded in a water-like geometry to two Sb atoms.
DOI: 10.17188/1687333
title: Materials Data on MgSn by Materials Project

description: MgSn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Sn atoms. All Mg–Sn bond lengths are 3.17 Å. Sn is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1687334
title: Materials Data on BaAlGeH by Materials Project

description: BaAlGeH crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ba is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge and three equivalent H atoms. All Ba–Ge bond lengths are 3.48 Å. All Ba–H bond lengths are 2.62 Å. Al is bonded in a distorted single-bond geometry to three equivalent Ge and one H atom. All Al–Ge bond lengths are 2.57 Å. The Al–H bond length is 1.74 Å. Ge is bonded in a 3-coordinate geometry to three equivalent Ba and three equivalent Al atoms. H is bonded to three equivalent Ba and one Al atom to form corner-sharing HBa3Al tetrahedra.
DOI: 10.17188/1687335
title: Materials Data on CrGaRu2 by Materials Project

description: CrRu2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Cr–Ru bond lengths are 2.60 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Ga atoms. All Ru–Ga bond lengths are 2.60 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1687336
title: Materials Data on InBiPb2 by Materials Project

description: InPb2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two InPb2Bi ribbons oriented in the (1, 0, 0) direction. In is bonded in a linear geometry to two equivalent Pb atoms. Both In–Pb bond lengths are 3.25 Å. Pb is bonded in a linear geometry to one In and one Bi atom. The Pb–Bi bond length is 2.87 Å. Bi is bonded in a linear geometry to two equivalent Pb atoms.
DOI: 10.17188/1687337
title: Materials Data on Fe2Si2BiO9 by Materials Project

description: Fe2Si2BiO9 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Fe2Si2BiO9 sheet oriented in the (0, 0, 1) direction. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with three equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.08 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. Bi5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Bi–O bond lengths are 2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.50+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.50+ and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.50+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Fe+2.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.