cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1291618
title: Materials Data on CuS by Materials Project

description: CuS is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cu2+ is bonded to four equivalent S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.25 Å. S2- is bonded to four equivalent Cu2+ atoms to form corner-sharing SCu4 tetrahedra.
DOI: 10.17188/1291619
title: Materials Data on In2Ag by Materials Project

description: AgIn2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ag is bonded to two equivalent Ag and four equivalent In atoms to form corner-sharing AgIn4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. Both Ag–Ag bond lengths are 2.75 Å. All Ag–In bond lengths are 2.86 Å. In is bonded in a 2-coordinate geometry to two equivalent Ag atoms.
DOI: 10.17188/1291620
title: Materials Data on CsClO3 by Materials Project

description: CsO3Cl is Potassium chlorate-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (3.21 Å) and six longer (3.39 Å) Cs–O bond lengths. O is bonded in a distorted single-bond geometry to three equivalent Cs and one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.
DOI: 10.17188/1291621
title: Materials Data on TaAlO4 by Materials Project

description: TaAlO4 is Hydrophilite-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent AlO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent AlO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Al–O bond distances ranging from 1.91–1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Al3+ atoms.
DOI: 10.17188/1291622
title: Materials Data on Mg3NF3 by Materials Project

description: Mg3NF3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to two equivalent N3- and four equivalent F1- atoms to form a mixture of edge and corner-sharing MgN2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Mg–N bond lengths are 2.13 Å. All Mg–F bond lengths are 2.13 Å. N3- is bonded to six equivalent Mg2+ atoms to form corner-sharing NMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded in a square co-planar geometry to four equivalent Mg2+ atoms.
DOI: 10.17188/1291624
title: Materials Data on Nb3O7F by Materials Project

description: Nb3O7F crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of Nb–O bond distances ranging from 1.93–2.24 Å. In the second Nb5+ site, Nb5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.95 Å) and two longer (1.96 Å) Nb–O bond length. Both Nb–F bond lengths are 1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. F1- is bonded in a linear geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1291625
title: Materials Data on TaRhO4 by Materials Project

description: TaRhO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent RhO6 octahedra, and edges with two equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent RhO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Rh–O bond distances ranging from 2.01–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Rh3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Rh3+ atom.
DOI: 10.17188/1291626
title: Materials Data on CaCd3O4 by Materials Project

description: CaCd3O4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.39 Å) and two longer (2.40 Å) Ca–O bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cd–O bond lengths are 2.40 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.40 Å) and four longer (2.41 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and five Cd2+ atoms to form a mixture of edge and corner-sharing OCaCd5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and four Cd2+ atoms to form OCa2Cd4 octahedra that share corners with six equivalent OCa2Cd4 octahedra and edges with twelve OCaCd5 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1291627
title: Materials Data on ErBO3 by Materials Project

description: ErBO3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.22–2.65 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Er3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one B3+ atom.
DOI: 10.17188/1291628
title: Materials Data on LiZnO2 by Materials Project

description: LiZnO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.10 Å) and two longer (2.29 Å) Li–O bond lengths. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent ZnO6 octahedra, edges with four equivalent ZnO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (1.99 Å) and four longer (2.10 Å) Zn–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Li and three equivalent Zn atoms to form a mixture of edge and corner-sharing OLi3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O site, O is bonded to three equivalent Li and three equivalent Zn atoms to form a mixture of edge and corner-sharing OLi3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.10 Å) and one longer (2.29 Å) O–Li bond lengths. There are one shorter (1.99 Å) and two longer (2.10 Å) O–Zn bond lengths. In the third O site, O is bonded to three equivalent Li and three equivalent Zn atoms to form a mixture of edge and corner-sharing OLi3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are one shorter (1.99 Å) and two longer (2.10 Å) O–Zn bond lengths. In the fourth O site, O is bonded to three equivalent Li and three equivalent Zn atoms to form a mixture of edge and corner-sharing OLi3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.
DOI: 10.17188/1291629
title: Materials Data on BePO4 by Materials Project

description: BePO4 is low (alpha) Cristobalite-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Be is bonded to four equivalent O atoms to form BeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All Be–O bond lengths are 1.61 Å. P is bonded to four equivalent O atoms to form PO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All P–O bond lengths are 1.53 Å. O is bonded in a bent 150 degrees geometry to one Be and one P atom.
DOI: 10.17188/1291630
title: Materials Data on Bi2CO5 by Materials Project

description: Bi2O2CO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are two 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 2.33–2.65 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–3.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.
DOI: 10.17188/1291631
title: Materials Data on Ti3PdO by Materials Project

description: Ti3PdO crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted bent 150 degrees geometry to four equivalent Pd and two equivalent O atoms. There are two shorter (2.71 Å) and two longer (3.18 Å) Ti–Pd bond lengths. Both Ti–O bond lengths are 2.05 Å. In the second Ti site, Ti is bonded in a linear geometry to four equivalent Pd and two equivalent O atoms. All Ti–Pd bond lengths are 2.86 Å. Both Ti–O bond lengths are 2.12 Å. Pd is bonded to twelve Ti atoms to form distorted PdTi12 cuboctahedra that share corners with twelve equivalent PdTi12 cuboctahedra, faces with six equivalent PdTi12 cuboctahedra, and faces with eight equivalent OTi6 octahedra. O is bonded to six Ti atoms to form OTi6 octahedra that share corners with six equivalent OTi6 octahedra and faces with eight equivalent PdTi12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°.
DOI: 10.17188/1291632
title: Materials Data on Li3SbS4 by Materials Project

description: Li3SbS4 is Lavarevi\'{c}ite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. All Li–S bond lengths are 2.50 Å. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight LiS4 tetrahedra. All Li–S bond lengths are 2.44 Å. Sb5+ is bonded to four equivalent S2- atoms to form SbS4 tetrahedra that share corners with twelve LiS4 tetrahedra. All Sb–S bond lengths are 2.38 Å. S2- is bonded to three Li1+ and one Sb5+ atom to form corner-sharing SLi3Sb tetrahedra.
DOI: 10.17188/1291633
title: Materials Data on Rb4I2O by Materials Project

description: Rb4OI2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent I1- atoms. Both Rb–O bond lengths are 2.83 Å. All Rb–I bond lengths are 3.91 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and five equivalent I1- atoms. The Rb–O bond length is 2.72 Å. There are one shorter (3.87 Å) and four longer (4.00 Å) Rb–I bond lengths. O2- is bonded to six Rb1+ atoms to form corner-sharing ORb6 octahedra. The corner-sharing octahedral tilt angles are 0°. I1- is bonded in a 9-coordinate geometry to nine Rb1+ atoms.
DOI: 10.17188/1291634
title: Materials Data on Ba2SrI6 by Materials Project

description: Ba2SrI6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are three shorter (3.52 Å) and six longer (3.79 Å) Ba–I bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are six shorter (3.44 Å) and three longer (3.72 Å) Sr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of distorted edge and corner-sharing IBa2Sr2 tetrahedra.
DOI: 10.17188/1291635
title: Materials Data on Li2BiF5 by Materials Project

description: Li2BiF5 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent BiF6 octahedra and edges with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. All Li–F bond lengths are 1.86 Å. Bi3+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with two equivalent BiF6 octahedra and corners with eight equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–F bond distances ranging from 2.27–2.39 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Bi3+ atom.
DOI: 10.17188/1291636
title: Materials Data on Zr6BI12 by Materials Project

description: Zr6BI12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr+2.50+ is bonded in a 5-coordinate geometry to one B3- and five I1- atoms. The Zr–B bond length is 2.33 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.57 Å. B3- is bonded in an octahedral geometry to six equivalent Zr+2.50+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr+2.50+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.50+ atoms.
DOI: 10.17188/1291637
title: Materials Data on Tb2Zr2O7 by Materials Project

description: Tb2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.30 Å) and six longer (2.53 Å) Tb–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Zr–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tb3+ atoms to form OTb4 tetrahedra that share corners with sixteen OTb4 tetrahedra and edges with six equivalent OTb2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OTb2Zr2 tetrahedra.
DOI: 10.17188/1291639
title: Materials Data on TaTiO4 by Materials Project

description: TiTaO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 2.03–2.06 Å. Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ta–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Ta4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Ta4+ atoms.
DOI: 10.17188/1291641
title: Materials Data on YBO3 by Materials Project

description: YBO3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. 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 2.24–2.69 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Y3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one B3+ atom.
DOI: 10.17188/1291642
title: Materials Data on LuBO3 by Materials Project

description: LuBO3 is Calcite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.23 Å) and two longer (2.24 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.23 Å) and two longer (2.24 Å) Lu–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Lu3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one B3+ atom.
DOI: 10.17188/1291643
title: Materials Data on Li5Ti(SiO4)2 by Materials Project

description: Li5Ti(SiO4)2 is beta beryllia-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.23 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are two shorter (1.90 Å) and two longer (2.12 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.02 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.02 Å) Li–O bond length. Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.95 Å) Ti–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with eight LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.70 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ti3+, and one Si4+ atom to form OLi2TiSi tetrahedra that share corners with six OLi3Si tetrahedra, corners with four equivalent OLi2TiSi trigonal pyramids, and an edgeedge with one OLi2TiSi tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted OLi3Si tetrahedra that share corners with six OLi2TiSi tetrahedra, corners with four equivalent OLi2TiSi trigonal pyramids, and an edgeedge with one OLi3Si tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Ti3+, and one Si4+ atom to form distorted OLi2TiSi trigonal pyramids that share corners with eight OLi2TiSi tetrahedra, corners with two equivalent OLi2TiSi trigonal pyramids, and an edgeedge with one OLi3Si tetrahedra. In the fourth O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form a mixture of edge and corner-sharing OLi3Si tetrahedra.