cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758317
title: Materials Data on LiMn(PO3)4 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: 10.17188/1758318
title: Materials Data on PrGa2Co3 by Materials Project

description: PrCo3Ga2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to twelve equivalent Co and six equivalent Ga atoms. All Pr–Co bond lengths are 3.27 Å. All Pr–Ga bond lengths are 3.09 Å. Co is bonded to four equivalent Pr, four equivalent Co, and four equivalent Ga atoms to form a mixture of distorted corner, edge, and face-sharing CoPr4Ga4Co4 cuboctahedra. All Co–Co bond lengths are 2.68 Å. All Co–Ga bond lengths are 2.43 Å. Ga is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Co atoms.
DOI: 10.17188/1758319
title: Materials Data on NdAsO2 by Materials Project

description: NdAsO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent O2- atoms to form edge-sharing NdO6 octahedra. There are four shorter (2.43 Å) and two longer (2.44 Å) Nd–O bond lengths. As2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All As–O bond lengths are 2.38 Å. O2- is bonded to three equivalent Nd2+ and two equivalent As2+ atoms to form a mixture of distorted edge and corner-sharing ONd3As2 trigonal bipyramids.
DOI: 10.17188/1758320
title: Materials Data on CsCaCl3 by Materials Project

description: CsCaCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.81–3.91 Å. Ca2+ is bonded to six Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ca–Cl bond lengths are 2.73 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1758321
title: Materials Data on Mg3Ti4 by Materials Project

description: Mg3Ti4 is beta-derived structured and crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg3Ti9 cuboctahedra, edges with four equivalent MgMg6Ti6 cuboctahedra, edges with fourteen TiMg3Ti9 cuboctahedra, faces with ten equivalent MgMg6Ti6 cuboctahedra, and faces with ten TiMg3Ti9 cuboctahedra. There are four shorter (2.98 Å) and two longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.94–3.10 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to three equivalent Mg and nine equivalent Ti atoms to form distorted TiMg3Ti9 cuboctahedra that share corners with nine equivalent MgMg6Ti6 cuboctahedra, corners with nine equivalent TiMg5Ti7 cuboctahedra, edges with nine equivalent MgMg6Ti6 cuboctahedra, edges with nine TiMg3Ti9 cuboctahedra, faces with nine equivalent MgMg6Ti6 cuboctahedra, and faces with eleven TiMg3Ti9 cuboctahedra. There are six shorter (2.90 Å) and three longer (3.10 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to five equivalent Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with nine equivalent MgMg6Ti6 cuboctahedra, corners with nine TiMg3Ti9 cuboctahedra, edges with seven TiMg3Ti9 cuboctahedra, edges with eleven equivalent MgMg6Ti6 cuboctahedra, faces with seven equivalent MgMg6Ti6 cuboctahedra, and faces with thirteen TiMg3Ti9 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.98 Å) Ti–Ti bond lengths.
DOI: 10.17188/1758322
title: Materials Data on Pr(Ga4Co)2 by Materials Project

description: PrCo2Ga8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to thirteen Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.13–3.39 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.36–2.67 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.32–2.62 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Pr, two Co, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.83–2.92 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–2.95 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Co, and eight Ga atoms. There are four shorter (2.80 Å) and four longer (2.95 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Co, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–3.12 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Co, and six Ga atoms. There are one shorter (2.69 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Co, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–3.03 Å. In the seventh Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Co, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–3.06 Å. In the eighth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Co, and eight Ga atoms. In the ninth Ga site, Ga is bonded in a 1-coordinate geometry to three Co and eight Ga atoms.
DOI: 10.17188/1758323
title: Materials Data on LiSc(GeO3)2 by Materials Project

description: LiScGe2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six GeO4 tetrahedra, edges with three equivalent ScO6 octahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.07–2.62 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six GeO4 tetrahedra, edges with two equivalent ScO6 octahedra, and edges with three equivalent LiO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.00–2.25 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent ScO6 octahedra, corners with two equivalent GeO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–62°. There are a spread of Ge–O bond distances ranging from 1.73–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent ScO6 octahedra, corners with four equivalent LiO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–74°. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Sc3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Sc3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Sc3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sc3+, and one Ge4+ atom.
DOI: 10.17188/1758324
title: Materials Data on Sr2TmCu2(BiO4)2 by Materials Project

description: Sr2TmCu2(BiO4)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.79 Å. Tm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tm–O bond lengths are 2.37 Å. Cu+1.50+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one BiO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.89 Å) and one longer (2.50 Å) Cu–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra, a cornercorner with one CuO5 square pyramid, and edges with eight equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–O bond distances ranging from 2.14–2.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Tm3+, and two equivalent Cu+1.50+ atoms. In the second O2- site, O2- is bonded to one Sr2+ and five equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.50+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OSr4CuBi octahedra. The corner-sharing octahedra tilt angles range from 0–25°.
DOI: 10.17188/1758325
title: Materials Data on KLiMoO4 by Materials Project

description: LiKMoO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. K1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All K–O bond lengths are 3.47 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.94 Å) Li–O bond length. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent K1+, one Li1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one Mo6+ atom.
DOI: 10.17188/1758326
title: Materials Data on Cs2AsH3SeO8 by Materials Project

description: Cs2AsH3SeO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to one H1+ and ten O2- atoms. The Cs–H bond length is 3.27 Å. There are a spread of Cs–O bond distances ranging from 3.15–3.64 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.45 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.66–1.78 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one Cs1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.73 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cs1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one H1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one H1+, and one Se6+ atom.
DOI: 10.17188/1758327
title: Materials Data on InGaN2 by Materials Project

description: InGaN2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. In3+ is bonded to four N3- atoms to form InN4 tetrahedra that share corners with six equivalent InN4 tetrahedra and corners with six equivalent GaN4 tetrahedra. There are three shorter (2.13 Å) and one longer (2.20 Å) In–N bond lengths. Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with six equivalent InN4 tetrahedra and corners with six equivalent GaN4 tetrahedra. There is one shorter (1.94 Å) and three longer (2.05 Å) Ga–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent In3+ and one Ga3+ atom to form corner-sharing NIn3Ga tetrahedra. In the second N3- site, N3- is bonded to one In3+ and three equivalent Ga3+ atoms to form corner-sharing NInGa3 tetrahedra.
DOI: 10.17188/1758328
title: Materials Data on La4MgRh by Materials Project

description: MgLa4Rh crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine La atoms to form a mixture of face and corner-sharing MgLa9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.26 Å. There are a spread of Mg–La bond distances ranging from 3.49–3.73 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Rh atoms. All La–Rh bond lengths are 2.96 Å. In the second La site, La is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Rh atoms. Both La–Rh bond lengths are 2.98 Å. In the third La site, La is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg and two equivalent Rh atoms. Both La–Rh bond lengths are 3.68 Å. Rh is bonded in a 6-coordinate geometry to nine La atoms.
DOI: 10.17188/1758330
title: Materials Data on La2Sc2O5 by Materials Project

description: La2Sc2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.73 Å. In the second La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.71 Å. There are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ScO6 octahedra and corners with two ScO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Sc–O bond distances ranging from 2.09–2.12 Å. In the second Sc2+ site, Sc2+ is bonded to four O2- atoms to form ScO4 trigonal pyramids that share corners with two equivalent ScO6 octahedra and corners with two equivalent ScO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sc–O bond distances ranging from 2.06–2.13 Å. In the third Sc2+ site, Sc2+ is bonded to four O2- atoms to form ScO4 trigonal pyramids that share corners with two equivalent ScO6 octahedra and corners with two equivalent ScO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sc–O bond distances ranging from 2.06–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Sc2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Sc2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Sc2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Sc2+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two Sc2+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two Sc2+ atoms.
DOI: 10.17188/1758331
title: Materials Data on TlCu(PO3)3 by Materials Project

description: CuTl(PO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.48 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.69 Å. Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.06 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, one Tl1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, one Tl1+, and one P5+ atom.
DOI: 10.17188/1758332
title: Materials Data on YAgSb2 by Materials Project

description: YAgSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.19 Å) and four longer (3.29 Å) Y–Sb bond lengths. Ag1+ is bonded in a 8-coordinate geometry to four equivalent Ag1+ and four equivalent Sb2- atoms. All Ag–Ag bond lengths are 3.07 Å. All Ag–Sb bond lengths are 2.91 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.07 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent Ag1+ atoms.
DOI: 10.17188/1758333
title: Materials Data on Ti4Fe(BiO3)6 by Materials Project

description: Ti4Fe(BiO3)6 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ti–O bond distances ranging from 1.79–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Ti–O bond distances ranging from 1.83–2.25 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.60 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–3.01 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.93 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Fe2+, and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Fe2+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti4+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and three equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra.