cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282566
title: Materials Data on Na3(TiS2)10 by Materials Project

description: Na3(TiS2)10 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Na3(TiS2)10 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.86–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.84–2.97 Å. There are six inequivalent Ti+3.70+ sites. In the first Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. In the second Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.47 Å. In the third Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.47 Å. In the fourth Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. In the fifth Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. In the sixth Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and three Ti+3.70+ atoms to form a mixture of edge and corner-sharing SNa2Ti3 square pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.70+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms. In the sixth S2- site, S2- is bonded to two Na1+ and three Ti+3.70+ atoms to form a mixture of edge and corner-sharing SNa2Ti3 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms. In the eighth S2- site, S2- is bonded to two equivalent Na1+ and three Ti+3.70+ atoms to form a mixture of distorted edge and corner-sharing SNa2Ti3 trigonal bipyramids. In the ninth S2- site, S2- is bonded to two Na1+ and three Ti+3.70+ atoms to form a mixture of edge and corner-sharing SNa2Ti3 trigonal bipyramids. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.70+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms.
DOI: 10.17188/1282570
title: Materials Data on Er4Zr3O12 by Materials Project

description: Zr3Er4O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.64 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.59 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.51 Å. In the fourth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.21–2.60 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.60 Å. In the second Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.16 Å. In the third Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.23 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded to three Er3+ and one Zr4+ atom to form distorted OEr3Zr tetrahedra that share corners with six OEr2Zr2 tetrahedra and edges with three OEr3Zr tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded to two Er3+ and two equivalent Zr4+ atoms to form distorted OEr2Zr2 tetrahedra that share corners with six OEr3Zr tetrahedra and edges with three OEr2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to two Er3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Zr4+ atom. In the tenth O2- site, O2- is bonded to three Er3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OEr3Zr tetrahedra. In the eleventh O2- site, O2- is bonded to three Er3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OEr3Zr tetrahedra. In the twelfth O2- site, O2- is bonded to three Er3+ and one Zr4+ atom to form distorted OEr3Zr tetrahedra that share corners with six OEr3Zr tetrahedra and edges with three OEr2Zr2 tetrahedra.
DOI: 10.17188/1282571
title: Materials Data on Nb3IrSe8 by Materials Project

description: Nb3IrSe8 is trigonal omega-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Nb3IrSe8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.60–2.66 Å. In the second Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.55–2.72 Å. In the third Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.54–2.72 Å. Ir4+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with six NbSe6 octahedra. All Ir–Se bond lengths are 2.56 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom.
DOI: 10.17188/1282572
title: Materials Data on Sm2ZnS4 by Materials Project

description: Sm2ZnS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sm3+ is bonded in a 6-coordinate geometry to eight equivalent S2- atoms. There are a spread of Sm–S bond distances ranging from 2.72–3.43 Å. Zn2+ is bonded in a distorted square co-planar geometry to four equivalent S2- atoms. All Zn–S bond lengths are 2.49 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Sm3+ and one Zn2+ atom.
DOI: 10.17188/1282576
title: Materials Data on Sr5U5O18 by Materials Project

description: Sr5U5O18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, edges with two equivalent SrO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sr–O bond distances ranging from 2.49–2.66 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.94 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.90 Å. There are three inequivalent U+5.20+ sites. In the first U+5.20+ site, U+5.20+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent SrO7 pentagonal bipyramids and corners with two equivalent UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 2.03–2.23 Å. In the second U+5.20+ site, U+5.20+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, edges with two equivalent SrO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of U–O bond distances ranging from 2.00–2.63 Å. In the third U+5.20+ site, U+5.20+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.01–2.67 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one U+5.20+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and three U+5.20+ atoms. In the third O2- site, O2- is bonded to three Sr2+ and one U+5.20+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the fourth O2- site, O2- is bonded to three Sr2+ and one U+5.20+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.20+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and three U+5.20+ atoms. In the seventh O2- site, O2- is bonded to three Sr2+ and one U+5.20+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the eighth O2- site, O2- is bonded to three Sr2+ and one U+5.20+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.20+ atoms.
DOI: 10.17188/1282577
title: Materials Data on Ba(FeS2)2 by Materials Project

description: BaFe2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve S2- atoms. There are a spread of Ba–S bond distances ranging from 3.30–3.88 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.13 Å) and two longer (2.14 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are one shorter (2.13 Å) and three longer (2.14 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Fe3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Fe3+ atoms.
DOI: 10.17188/1282578
title: Materials Data on Li2MnCl4 (SG:74) 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: 10.17188/1282579
title: Materials Data on Ca4Al3O10 by Materials Project

description: Ca4Al3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.72 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.81 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.94 Å. In the fourth Ca site, Ca is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.89 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share corners with two equivalent AlO4 tetrahedra and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.79–1.94 Å. In the second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the third Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO4 tetrahedra and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.80–1.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ca and one Al atom to form distorted edge-sharing OCa4Al square pyramids. In the second O site, O is bonded in a 2-coordinate geometry to four Ca and two Al atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Al atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one Al atom. In the fifth O site, O is bonded in a 2-coordinate geometry to three Ca and two Al atoms. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Al atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one O atom. The O–O bond length is 1.36 Å. In the eighth O site, O is bonded to two Ca and two Al atoms to form distorted edge-sharing OCa2Al2 trigonal pyramids. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Al atom. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Al atoms.
DOI: 10.17188/1282581
title: Materials Data on NbAgO2 by Materials Project

description: NbAgO2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Nb–O bond length. In the second Nb3+ site, Nb3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.99–2.02 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to one Ag1+ and eight O2- atoms. The Ag–Ag bond length is 2.75 Å. There are a spread of Ag–O bond distances ranging from 2.79–2.95 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.68–3.02 Å. In the third Ag1+ site, Ag1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.73 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb3+ and four Ag1+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Nb3+ and four Ag1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb3+ and three Ag1+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Nb3+ and four Ag1+ atoms to form a mixture of distorted edge and corner-sharing ONb2Ag4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1282582
title: Materials Data on SiH2O by Materials Project

description: SiH2O crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one SiH2O sheet oriented in the (0, 0, 1) direction. Si4+ is bonded to three equivalent H1- and one O2- atom to form distorted corner-sharing SiH3O trigonal pyramids. There is one shorter (1.73 Å) and two longer (1.99 Å) Si–H bond length. The Si–O bond length is 1.69 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 distorted trigonal planar geometry to three equivalent Si4+ atoms. O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1- atom.
DOI: 10.17188/1282583
title: Materials Data on Nd2PbSe4 by Materials Project

description: Nd2PbSe4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Nd3+ is bonded to eight equivalent Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with four equivalent NdSe8 hexagonal bipyramids, corners with four equivalent PbSe8 hexagonal bipyramids, edges with four equivalent NdSe8 hexagonal bipyramids, faces with four equivalent NdSe8 hexagonal bipyramids, and faces with four equivalent PbSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.00–3.23 Å. Pb2+ is bonded to eight equivalent Se2- atoms to form distorted PbSe8 hexagonal bipyramids that share corners with eight equivalent NdSe8 hexagonal bipyramids, edges with four equivalent PbSe8 hexagonal bipyramids, and faces with eight equivalent NdSe8 hexagonal bipyramids. There are four shorter (3.09 Å) and four longer (3.26 Å) Pb–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1282585
title: Materials Data on Ce9GdO20 by Materials Project

description: GdCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Gd–O bond lengths. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.36 Å) and four longer (2.37 Å) Ce–O bond lengths. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Gd tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the third O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the fourth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the ninth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the tenth O site, O is bonded to one Gd and three Ce atoms to form a mixture of edge and corner-sharing OCe3Gd tetrahedra.
DOI: 10.17188/1282586
title: Materials Data on Sr6Bi2O11 by Materials Project

description: Sr6Bi2O11 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.18 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.59 Å. In the third Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share corners with four equivalent BiO6 octahedra and a cornercorner with one BiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 23°. There are one shorter (2.27 Å) and four longer (2.35 Å) Sr–O bond lengths. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent SrO5 trigonal bipyramids. There are two shorter (2.09 Å) and four longer (2.16 Å) Bi–O bond lengths. In the second Bi5+ site, Bi5+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one SrO5 trigonal bipyramid. There are one shorter (2.04 Å) and four longer (2.12 Å) Bi–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to five Sr2+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to five Sr2+ and one Bi5+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Bi5+ atom to form a mixture of distorted edge and corner-sharing OSr3Bi tetrahedra. In the fourth O2- site, O2- is bonded to three Sr2+ and one Bi5+ atom to form a mixture of distorted edge and corner-sharing OSr3Bi tetrahedra. In the fifth O2- site, O2- is bonded in a distorted linear geometry to five Sr2+ and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to five Sr2+ and one Bi5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Sr2+ and one Bi5+ atom.