cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1301569
title: Materials Data on KNb2PO8 by Materials Project

description: KNb2PO8 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.29 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–38°. There are a spread of Nb–O bond distances ranging from 1.89–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–39°. There are a spread of Nb–O bond distances ranging from 1.90–2.13 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1301571
title: Materials Data on Li2Zr2(PO4)3 by Materials Project

description: LiZr2(PO4)3Li crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.22 Å. Zr+3.50+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.19 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–40°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Zr+3.50+ and one P5+ atom.
DOI: 10.17188/1301575
title: Materials Data on KTa2PO8 by Materials Project

description: KTa2PO8 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.98–3.41 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–38°. There are a spread of Ta–O bond distances ranging from 1.90–2.09 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–39°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ta5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ta5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ta5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1301576
title: Materials Data on Er3TaO7 by Materials Project

description: Er3TaO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.38 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent ErO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Er–O bond distances ranging from 2.22–2.62 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent ErO7 pentagonal bipyramids, and edges with four equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one Ta5+ atom to form distorted OEr3Ta tetrahedra that share corners with four equivalent OEr4 tetrahedra and edges with four OEr3Ta tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Er3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.
DOI: 10.17188/1301577
title: Materials Data on LiZr2(PO4)3 by Materials Project

description: LiZr2(PO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.50 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.18 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.16 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 four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. All P–O bond lengths are 1.54 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one P5+ atom.
DOI: 10.17188/1301578
title: Materials Data on ErTa3O9 by Materials Project

description: ErTa3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Er–O bond distances ranging from 2.33–2.74 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There is two shorter (1.98 Å) and four longer (2.01 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ta–O bond distances ranging from 1.94–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Ta5+ atoms.
DOI: 10.17188/1301587
title: Materials Data on Li2MgCu2(SiO3)4 by Materials Project

description: Li2MgCu2(SiO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.68 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four equivalent CuO5 square pyramids. There are four shorter (2.04 Å) and two longer (2.25 Å) Mg–O bond lengths. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with five SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.48 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent CuO5 square pyramids, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with three equivalent CuO5 square pyramids, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Mg2+, one Cu2+, and one Si4+ atom to form distorted corner-sharing OLiMgCuSi tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Cu2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mg2+, one Cu2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two Si4+ atoms.
DOI: 10.17188/1301588
title: Materials Data on K3Li2Nb6(PO8)3 by Materials Project

description: K3Li2Nb6(PO8)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.27 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.02 Å) and three longer (2.46 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.01 Å) and three longer (2.46 Å) Li–O bond lengths. There are two inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–36°. There are a spread of Nb–O bond distances ranging from 1.91–2.29 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of Nb–O bond distances ranging from 1.92–2.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Nb+4.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb+4.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and two equivalent Nb+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb+4.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb+4.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Nb+4.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and two equivalent Nb+4.67+ atoms.
DOI: 10.17188/1301591
title: Materials Data on La2BiO5 by Materials Project

description: La2BiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.21–2.78 Å. In the second La+2.50+ site, La+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.67 Å. In the third La+2.50+ site, La+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.24–2.73 Å. In the fourth La+2.50+ site, La+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.29–3.03 Å. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.25 Å. In the second Bi5+ site, Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.63 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three La+2.50+ and one Bi5+ atom to form a mixture of corner and edge-sharing OLa3Bi tetrahedra. In the second O2- site, O2- is bonded to three La+2.50+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OLa3Bi tetrahedra. In the third O2- site, O2- is bonded to three La+2.50+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OLa3Bi tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La+2.50+ and one Bi5+ atom. In the fifth O2- site, O2- is bonded to three La+2.50+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OLa3Bi tetrahedra. In the sixth O2- site, O2- is bonded to three La+2.50+ and one Bi5+ atom to form a mixture of corner and edge-sharing OLa3Bi tetrahedra. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two La+2.50+ and one Bi5+ atom. In the eighth O2- site, O2- is bonded to three La+2.50+ and one Bi5+ atom to form a mixture of corner and edge-sharing OLa3Bi tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La+2.50+ and one Bi5+ atom. In the tenth O2- site, O2- is bonded to two La+2.50+ and two Bi5+ atoms to form a mixture of corner and edge-sharing OLa2Bi2 tetrahedra.
DOI: 10.17188/1301592
title: Materials Data on K3Li2Ta6(PO8)3 by Materials Project

description: K3Li2Ta6(PO8)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.97–3.44 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.02 Å) and three longer (2.40 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.02 Å) and three longer (2.41 Å) Li–O bond lengths. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–36°. There are a spread of Ta–O bond distances ranging from 1.92–2.26 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–36°. There are a spread of Ta–O bond distances ranging from 1.91–2.28 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta+4.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta+4.67+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ta+4.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and two equivalent Ta+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ta+4.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ta+4.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Ta+4.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and two equivalent Ta+4.67+ atoms.
DOI: 10.17188/1301593
title: Materials Data on Ce4YO9 by Materials Project

description: Ce4YO9 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ce+3.75+ sites. In the first Ce+3.75+ site, Ce+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.65 Å. In the second Ce+3.75+ site, Ce+3.75+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.43 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.33 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with fourteen OCe4 tetrahedra, a cornercorner with one OCe3Y trigonal pyramid, edges with four equivalent OCe4 tetrahedra, and edges with two equivalent OCe3Y trigonal pyramids. In the second O2- site, O2- is bonded to three Ce+3.75+ and one Y3+ atom to form distorted OCe3Y trigonal pyramids that share corners with thirteen OCe4 tetrahedra, corners with three equivalent OCe3Y trigonal pyramids, and edges with four OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with ten OCe4 tetrahedra, corners with five equivalent OCe3Y trigonal pyramids, and edges with six OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to three Ce+3.75+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with nine OCe4 tetrahedra, corners with three equivalent OCe3Y trigonal pyramids, edges with four OCe2Y2 tetrahedra, and edges with two equivalent OCe3Y trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Ce+3.75+ and two equivalent Y3+ atoms to form OCe2Y2 tetrahedra that share corners with six OCe2Y2 tetrahedra, corners with eight equivalent OCe3Y trigonal pyramids, and edges with four equivalent OCe3Y tetrahedra.