cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1206567
title: Materials Data on LiYS2 by Materials Project

description: LiYS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with two equivalent YS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.73 Å) and two longer (2.83 Å) Li–S bond lengths. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent YS6 octahedra, edges with four equivalent YS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Y–S bond lengths are 2.73 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Y3+ atoms to form a mixture of corner and edge-sharing SLi3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Y3+ atoms to form a mixture of corner and edge-sharing SLi3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.73 Å) and one longer (2.83 Å) S–Li bond lengths.
DOI: 10.17188/1206568
title: Materials Data on CeGaO3 by Materials Project

description: CeGaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share corners with twelve equivalent CeO12 cuboctahedra, faces with six equivalent CeO12 cuboctahedra, and faces with eight equivalent GaO6 octahedra. All Ce–O bond lengths are 2.75 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with eight equivalent CeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to four equivalent Ce3+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1206569
title: Materials Data on Ti6Si7Ni16 by Materials Project

description: Ni16Ti6Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Ti–Si bond lengths are 2.84 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.28 Å. In the second Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing NiSi4 tetrahedra. There are one shorter (2.28 Å) and three longer (2.47 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight equivalent Ni1+ atoms. In the second Si4- site, Si4- is bonded to four equivalent Ti2+ and eight Ni1+ atoms to form a mixture of corner and face-sharing SiTi4Ni8 cuboctahedra.
DOI: 10.17188/1206570
title: Materials Data on NaGaO2 by Materials Project

description: NaGaO2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra and corners with eight equivalent GaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.36 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra and corners with eight equivalent NaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Ga3+ atoms to form distorted corner-sharing ONa2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Ga3+ atoms to form distorted corner-sharing ONa2Ga2 tetrahedra.
DOI: 10.17188/1206571
title: Materials Data on Sr(CeS2)2 by Materials Project

description: Sr(CeS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent S2- atoms to form distorted SrS8 hexagonal bipyramids that share corners with eight equivalent CeS8 hexagonal bipyramids, edges with four equivalent SrS8 hexagonal bipyramids, and faces with eight equivalent CeS8 hexagonal bipyramids. There are four shorter (2.96 Å) and four longer (3.14 Å) Sr–S bond lengths. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with four equivalent SrS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, faces with four equivalent SrS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.87–3.11 Å. S2- is bonded to two equivalent Sr2+ and four equivalent Ce3+ atoms to form a mixture of distorted edge, corner, and face-sharing SSr2Ce4 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.
DOI: 10.17188/1206572
title: Materials Data on Cd(GaSe2)2 by Materials Project

description: CdGa2Se4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Cd2+ is bonded to six Se2- atoms to form CdSe6 octahedra that share corners with two equivalent GaSe6 octahedra, corners with four equivalent CdSe6 octahedra, and edges with eight GaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.80 Å) and two longer (2.87 Å) Cd–Se bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six Se2- atoms to form GaSe6 octahedra that share corners with four equivalent GaSe6 octahedra, edges with four equivalent CdSe6 octahedra, and edges with four equivalent GaSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.46 Å) and four longer (2.80 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to six Se2- atoms to form GaSe6 octahedra that share corners with two equivalent CdSe6 octahedra, corners with four equivalent GaSe6 octahedra, edges with four equivalent CdSe6 octahedra, and edges with four equivalent GaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.46 Å) and four longer (2.80 Å) Ga–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cd2+ and three Ga3+ atoms to form a mixture of edge and corner-sharing SeCd2Ga3 square pyramids. In the second Se2- site, Se2- is bonded in a square co-planar geometry to one Cd2+ and three Ga3+ atoms.
DOI: 10.17188/1206573
title: Materials Data on LaF3 by Materials Project

description: LaF3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of La–F bond distances ranging from 2.42–2.87 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent La3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent La3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent La3+ atoms.
DOI: 10.17188/1206574
title: Materials Data on TaAlCo2 by Materials Project

description: TaCo2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Ta–Co bond lengths are 2.58 Å. Co is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent Al atoms. All Co–Al bond lengths are 2.58 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Co atoms.
DOI: 10.17188/1206575
title: Materials Data on La2PbSe4 by Materials Project

description: La2PbSe4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. La3+ is bonded to eight equivalent Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with four equivalent LaSe8 hexagonal bipyramids, corners with four equivalent PbSe8 hexagonal bipyramids, edges with four equivalent LaSe8 hexagonal bipyramids, faces with four equivalent LaSe8 hexagonal bipyramids, and faces with four equivalent PbSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.29 Å. Pb2+ is bonded to eight equivalent Se2- atoms to form distorted PbSe8 hexagonal bipyramids that share corners with eight equivalent LaSe8 hexagonal bipyramids, edges with four equivalent PbSe8 hexagonal bipyramids, and faces with eight equivalent LaSe8 hexagonal bipyramids. There are four shorter (3.12 Å) and four longer (3.30 Å) Pb–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1206576
title: Materials Data on ZnPS3 by Materials Project

description: ZnPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one ZnPS3 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six S2- atoms to form edge-sharing ZnS6 octahedra. There are four shorter (2.58 Å) and two longer (2.59 Å) Zn–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one P4+ atom.
DOI: 10.6084/m9.figshare.13662272
title: Table S2.docx

description: <b>Supplemental material: Genetic parameters for rectal temperature, respiration rate, and drooling</b><b>score in Holstein cattle and their relationships with various fertility,</b><b>production, body conformation, and health traits</b>
DOI: 10.17188/1206577
title: Materials Data on Mg(FeO2)2 by Materials Project

description: MgFe2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.09 Å) and two longer (2.10 Å) Mg–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent MgO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.91 Å) and two longer (1.97 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent MgO6 octahedra. There are two shorter (2.04 Å) and four longer (2.07 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two Fe3+ atoms.
DOI: 10.17188/1206578
title: Materials Data on Tl(WO3)6 by Materials Project

description: Tl(WO3)6 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and edges with two equivalent TlO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–29°. There is four shorter (1.93 Å) and two longer (1.96 Å) W–O bond length. Tl1+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra. All Tl–O bond lengths are 3.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.83+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms.
DOI: 10.17188/1206579
title: Materials Data on CeAlRh by Materials Project

description: CeRhAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Rh and six Al atoms. There are a spread of Ce–Rh bond distances ranging from 2.93–3.11 Å. There are a spread of Ce–Al bond distances ranging from 3.16–3.32 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Rh atoms. There are a spread of Ce–Rh bond distances ranging from 2.71–3.02 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are a spread of Rh–Al bond distances ranging from 2.62–2.66 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are a spread of Rh–Al bond distances ranging from 2.65–2.80 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to three equivalent Ce and four Rh atoms. In the second Al site, Al is bonded to three equivalent Ce and four Rh atoms to form a mixture of distorted face and edge-sharing AlCe3Rh4 tetrahedra.
DOI: 10.17188/1206580
title: Materials Data on Sr5(BiO4)3 by Materials Project

description: Sr5(BiO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to six O atoms to form SrO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of Sr–O bond distances ranging from 2.40–2.45 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.97 Å. In the third Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.17 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent SrO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Bi–O bond distances ranging from 2.09–2.24 Å. In the second Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are four shorter (2.27 Å) and two longer (2.29 Å) Bi–O bond lengths. In the third Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of Bi–O bond distances ranging from 2.10–2.28 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Sr and one Bi atom to form distorted corner-sharing OSr3Bi tetrahedra. In the second O site, O is bonded in a 4-coordinate geometry to two Sr and two Bi atoms. In the third O site, O is bonded in a 5-coordinate geometry to four Sr and one Bi atom. In the fourth O site, O is bonded in a 5-coordinate geometry to three Sr and two Bi atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to four Sr and one Bi atom. In the sixth O site, O is bonded to two Sr and two Bi atoms to form distorted corner-sharing OSr2Bi2 tetrahedra.
DOI: 10.17188/1206581
title: Materials Data on Tb5AgS8 by Materials Project

description: Tb5AgS8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.08 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.76 Å) and four longer (2.98 Å) Tb–S bond lengths. Ag1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.78 Å) and four longer (3.14 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Ag1+ atom.
DOI: 10.17188/1206582
title: Materials Data on Cu3AsS4 by Materials Project

description: Cu3AsS4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent AsS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.32 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent AsS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.30 Å. As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with twelve CuS4 tetrahedra. There are a spread of As–S bond distances ranging from 2.27–2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form corner-sharing SCu3As tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form corner-sharing SCu3As tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form corner-sharing SCu3As tetrahedra.
DOI: 10.17188/1206583
title: Materials Data on HoZrSb by Materials Project

description: HoZrSb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to five equivalent Sb atoms to form a mixture of distorted corner and edge-sharing HoSb5 trigonal bipyramids. There are four shorter (3.10 Å) and one longer (3.14 Å) Ho–Sb bond lengths. Zr is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Zr–Sb bond lengths are 3.08 Å. Sb is bonded in a 9-coordinate geometry to five equivalent Ho and four equivalent Zr atoms.
DOI: 10.17188/1206592
title: Materials Data on Li3Mn3O8 by Materials Project

description: Li3Mn3O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are three shorter (1.97 Å) and one longer (2.07 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Li–O bond lengths are 2.09 Å. Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There is four shorter (1.91 Å) and two longer (1.97 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Mn+4.33+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with twelve OLiMn3 trigonal pyramids and edges with three equivalent OLi2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Mn+4.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2 trigonal pyramids.
DOI: 10.17188/1206593
title: Materials Data on Be2SiO4 by Materials Project

description: Be2SiO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.64–1.67 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.67 Å) Be–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight BeO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one Si4+ atom.
DOI: 10.17188/1206594
title: Materials Data on LiBIr by Materials Project

description: LiIrB crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Li is bonded in a 2-coordinate geometry to two equivalent Ir and four equivalent B atoms. Both Li–Ir bond lengths are 2.59 Å. There are two shorter (2.39 Å) and two longer (2.71 Å) Li–B bond lengths. Ir is bonded in a 6-coordinate geometry to two equivalent Li and four equivalent B atoms. There are two shorter (2.09 Å) and two longer (2.15 Å) Ir–B bond lengths. B is bonded in a 8-coordinate geometry to four equivalent Li and four equivalent Ir atoms.
DOI: 10.17188/1206595
title: Materials Data on Sr3Ti2O7 by Materials Project

description: Sr3Ti2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.79 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Sr–O bond lengths are 2.79 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five equivalent TiO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is five shorter (1.97 Å) and one longer (2.01 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OSr5Ti octahedra. The corner-sharing octahedral tilt angles are 8°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms.