cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741776
title: Materials Data on NaV2Bi3O10 by Materials Project

description: NaBi3V2O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.98 Å. There are two 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 1.71–1.78 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.69–1.79 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.89 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.95 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.80 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Bi3+ atoms to form distorted edge-sharing ONaBi3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Bi3+ atoms to form edge-sharing ONaBi3 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one V5+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Bi3+ atoms.
DOI: 10.17188/1741777
title: Materials Data on La2UAs3 by Materials Project

description: ULa2As3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U3+ is bonded to six As3- atoms to form UAs6 octahedra that share corners with two equivalent UAs6 octahedra, corners with four equivalent LaAs6 octahedra, edges with two equivalent UAs6 octahedra, and edges with ten equivalent LaAs6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.92 Å) and two longer (3.03 Å) U–As bond lengths. La3+ is bonded to six As3- atoms to form LaAs6 octahedra that share corners with two equivalent UAs6 octahedra, corners with four equivalent LaAs6 octahedra, edges with five equivalent UAs6 octahedra, and edges with seven equivalent LaAs6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of La–As bond distances ranging from 3.03–3.12 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to two equivalent U3+ and four equivalent La3+ atoms to form a mixture of corner and edge-sharing AsLa4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second As3- site, As3- is bonded to two equivalent U3+ and four equivalent La3+ atoms to form a mixture of corner and edge-sharing AsLa4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.
DOI: 10.17188/1741779
title: Materials Data on Zr2P4O17 by Materials Project

description: (Zr(PO4)2)4O2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two water molecules and two Zr(PO4)2 sheets oriented in the (0, 0, 1) direction. In each Zr(PO4)2 sheet, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.12 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–19°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a distorted linear geometry to one Zr and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.
DOI: 10.17188/1741780
title: Materials Data on SiTc2Sb by Materials Project

description: Tc2SiSb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Tc2SiSb ribbons oriented in the (1, 0, 0) direction. Tc+0.50- is bonded in a linear geometry to one Si4+ and one Sb3- atom. The Tc–Si bond length is 2.27 Å. The Tc–Sb bond length is 2.56 Å. Si4+ is bonded in a linear geometry to two equivalent Tc+0.50- atoms. Sb3- is bonded in a linear geometry to two equivalent Tc+0.50- atoms.
DOI: 10.17188/1741781
title: Materials Data on Li6V3P8O29 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: 10.17188/1741785
title: Materials Data on LaHoSi2O7 by Materials Project

description: HoLaSi2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.77 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.93 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ho3+, two equivalent La3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ho3+, two equivalent La3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one La3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ho3+, one La3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+, one La3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+, one La3+, and one Si4+ atom.
DOI: 10.17188/1741786
title: Materials Data on Sc2CdOs by Materials Project

description: Sc2OsCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2OsCd ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Os and one Cd atom. The Sc–Os bond length is 2.24 Å. The Sc–Cd bond length is 3.16 Å. Os is bonded in a linear geometry to two equivalent Sc atoms. Cd is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1741787
title: Materials Data on TlIn5S8 by Materials Project

description: TlIn5S8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.69 Å. There are five inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of In–S bond distances ranging from 2.60–2.79 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of In–S bond distances ranging from 2.57–2.82 Å. In the third In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.47–3.21 Å. In the fourth In3+ site, In3+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.48–3.22 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of In–S bond distances ranging from 2.65–2.67 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five In3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to five In3+ atoms. In the third S2- site, S2- is bonded to four In3+ atoms to form SIn4 trigonal pyramids that share corners with four SIn4 trigonal pyramids and an edgeedge with one STlIn4 trigonal pyramid. In the fourth S2- site, S2- is bonded to one Tl1+ and four In3+ atoms to form a mixture of distorted edge and corner-sharing STlIn4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms.
DOI: 10.17188/1741788
title: Materials Data on Li2Mn3(BO3)3 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: 10.17188/1741789
title: Materials Data on Cs2CuBrCl3 by Materials Project

description: Cs2CuBrCl3 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to four equivalent Br1- and five Cl1- atoms. All Cs–Br bond lengths are 3.64 Å. There are four shorter (3.48 Å) and one longer (3.78 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to one Br1- and eight Cl1- atoms. The Cs–Br bond length is 3.73 Å. There are four shorter (3.44 Å) and four longer (3.64 Å) Cs–Cl bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to one Br1- and five Cl1- atoms to form corner-sharing CuBrCl5 octahedra. The corner-sharing octahedral tilt angles are 2°. The Cu–Br bond length is 2.52 Å. There are one shorter (2.34 Å) and four longer (2.57 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded to one Br1- and five Cl1- atoms to form corner-sharing CuBrCl5 octahedra. The corner-sharing octahedral tilt angles are 2°. The Cu–Br bond length is 2.52 Å. There are one shorter (2.34 Å) and four longer (2.57 Å) Cu–Cl bond lengths. Br1- is bonded to five Cs1+ and one Cu2+ atom to form distorted BrCs5Cu octahedra that share corners with four equivalent BrCs5Cu octahedra, corners with twelve equivalent ClCs4Cu2 octahedra, edges with four equivalent BrCs5Cu octahedra, and faces with four equivalent ClCs4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–57°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Cu2+ atoms to form distorted ClCs4Cu2 octahedra that share corners with two equivalent ClCs4Cu2 octahedra, corners with six equivalent BrCs5Cu octahedra, edges with two equivalent ClCs4Cu2 octahedra, faces with two equivalent BrCs5Cu octahedra, and faces with four equivalent ClCs4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu2+ atom.
DOI: 10.17188/1741790
title: Materials Data on Na2B4O11 by Materials Project

description: Na2B4O11 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.88 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.87 Å. In the third Na site, Na is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.62 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.32–1.43 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na and one O atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to two Na and one B atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Na atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Na and one B atom. In the ninth O site, O is bonded in a single-bond geometry to one Na atom. In the tenth O site, O is bonded in a linear geometry to two equivalent B atoms. In the eleventh O site, O is bonded in a linear geometry to two equivalent B atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms.
DOI: 10.17188/1741791
title: Materials Data on Ca2Hg by Materials Project

description: Ca2Hg is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five equivalent Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.30–3.69 Å. In the second Ca site, Ca is bonded to four equivalent Hg atoms to form a mixture of distorted edge and corner-sharing CaHg4 tetrahedra. There are a spread of Ca–Hg bond distances ranging from 3.20–3.24 Å. Hg is bonded in a 9-coordinate geometry to nine Ca atoms.
DOI: 10.17188/1741792
title: Materials Data on Tl2HgSe by Materials Project

description: HgTl2Se is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two mercury molecules and two thallium(i) selenide molecules.
DOI: 10.17188/1741793
title: Materials Data on CuRh by Materials Project

description: RhCu crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent Rh and six Cu atoms to form distorted RhCu6Rh6 cuboctahedra that share corners with twelve RhCu6Rh6 cuboctahedra, edges with twelve RhCu6Rh6 cuboctahedra, edges with twelve CuCu6Rh6 cuboctahedra, faces with six equivalent RhCu6Rh6 cuboctahedra, and faces with twelve CuCu6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.69 Å. All Rh–Cu bond lengths are 2.64 Å. In the second Rh site, Rh is bonded to ten equivalent Rh and six Cu atoms to form distorted RhCu6Rh10 cuboctahedra that share corners with ten CuCu6Rh6 cuboctahedra, corners with twelve RhCu6Rh6 cuboctahedra, edges with eight CuCu6Rh6 cuboctahedra, edges with sixteen RhCu6Rh6 cuboctahedra, faces with sixteen equivalent RhCu6Rh10 cuboctahedra, and faces with eighteen CuCu6Rh6 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.69–5.39 Å. All Rh–Cu bond lengths are 2.64 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Rh and six equivalent Cu atoms to form distorted CuCu6Rh6 cuboctahedra that share corners with twelve CuCu6Rh6 cuboctahedra, edges with twelve equivalent RhCu6Rh6 cuboctahedra, edges with twelve CuCu6Rh6 cuboctahedra, faces with six equivalent CuCu6Rh6 cuboctahedra, and faces with twelve equivalent RhCu6Rh6 cuboctahedra. All Cu–Cu bond lengths are 2.69 Å. In the second Cu site, Cu is bonded to six Rh and six equivalent Cu atoms to form distorted CuCu6Rh6 cuboctahedra that share corners with five equivalent RhCu6Rh10 cuboctahedra, corners with twelve CuCu6Rh6 cuboctahedra, edges with ten RhCu6Rh6 cuboctahedra, edges with twelve CuCu6Rh6 cuboctahedra, faces with six equivalent CuCu6Rh6 cuboctahedra, and faces with fifteen RhCu6Rh6 cuboctahedra. All Cu–Rh bond lengths are 2.64 Å. All Cu–Cu bond lengths are 2.69 Å. In the third Cu site, Cu is bonded to six Rh and six equivalent Cu atoms to form distorted CuCu6Rh6 cuboctahedra that share corners with five equivalent RhCu6Rh10 cuboctahedra, corners with twelve CuCu6Rh6 cuboctahedra, edges with ten RhCu6Rh6 cuboctahedra, edges with twelve CuCu6Rh6 cuboctahedra, faces with six equivalent CuCu6Rh6 cuboctahedra, and faces with fifteen RhCu6Rh6 cuboctahedra. All Cu–Cu bond lengths are 2.69 Å.
DOI: 10.17188/1741794
title: Materials Data on LiMn2(BO3)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: 10.17188/1741795
title: Materials Data on DyCr2Si2C by Materials Project

description: DyCr2Si2C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a distorted linear geometry to eight equivalent Si4- and two equivalent C4- atoms. All Dy–Si bond lengths are 3.06 Å. Both Dy–C bond lengths are 2.62 Å. Cr+4.50+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent C4- atoms. All Cr–Si bond lengths are 2.44 Å. Both Cr–C bond lengths are 1.99 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Dy3+, four equivalent Cr+4.50+, and one Si4- atom. The Si–Si bond length is 2.40 Å. C4- is bonded to two equivalent Dy3+ and four equivalent Cr+4.50+ atoms to form corner-sharing CDy2Cr4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1741796
title: Materials Data on LiFePO4 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: 10.17188/1741797
title: Materials Data on BaGe3Pd by Materials Project

description: BaPdGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to five equivalent Pd and twelve Ge atoms. There are four shorter (3.61 Å) and one longer (3.76 Å) Ba–Pd bond lengths. There are a spread of Ba–Ge bond distances ranging from 3.43–3.54 Å. Pd is bonded in a 5-coordinate geometry to five equivalent Ba and five Ge atoms. There are four shorter (2.56 Å) and one longer (2.63 Å) Pd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ba, two equivalent Pd, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.78 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent Ba, one Pd, and four equivalent Ge atoms.
DOI: 10.17188/1741799
title: Materials Data on Y4Ti3SnO14 by Materials Project

description: Y4Ti3SnO14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six equivalent TiO6 octahedra. There are two shorter (2.21 Å) and six longer (2.53 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.59 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–53°. There is four shorter (1.97 Å) and two longer (1.99 Å) Ti–O bond length. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sn–O bond lengths are 2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with ten OY4 tetrahedra and edges with three equivalent OY2TiSn tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+, one Ti4+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OY2TiSn tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two equivalent Ti4+ atoms.