cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1350809
title: Materials Data on Ce3Zr5O16 by Materials Project

description: Ce3Zr5O16 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.39 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.36 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.59 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.62 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.21 Å) and four longer (2.30 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and three Zr4+ atoms. In the second O2- site, O2- is bonded to two Ce4+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two Ce4+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ce4+ and three Zr4+ atoms.
DOI: 10.17188/1350811
title: Materials Data on Ca2B2O5 by Materials Project

description: Ca2B2O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 63–74°. There are a spread of Ca–O bond distances ranging from 2.35–2.44 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.65 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one B3+ atom to form distorted corner-sharing OCa3B tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms.
DOI: 10.17188/1350812
title: Materials Data on Li14P2(N2O)3 by Materials Project

description: Li14P2O3N6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent PN3O tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one PN3O tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.14 Å. In the second Li1+ site, Li1+ is bonded to one N3- and three O2- atoms to form LiNO3 tetrahedra that share a cornercorner with one PN3O tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one PN3O tetrahedra, and edges with four LiN3O tetrahedra. The Li–N bond length is 1.99 Å. There are a spread of Li–O bond distances ranging from 2.03–2.11 Å. In the third Li1+ site, Li1+ is bonded to three equivalent N3- and one O2- atom to form LiN3O tetrahedra that share corners with three equivalent PN3O tetrahedra, corners with ten LiN4 tetrahedra, and edges with six LiN4 tetrahedra. All Li–N bond lengths are 2.07 Å. The Li–O bond length is 2.02 Å. P5+ is bonded to three equivalent N3- and one O2- atom to form PN3O tetrahedra that share corners with twelve LiN4 tetrahedra and edges with six LiN4 tetrahedra. All P–N bond lengths are 1.63 Å. The P–O bond length is 1.78 Å. N3- is bonded in a 7-coordinate geometry to six Li1+ and one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Li1+ and one P5+ atom to form distorted edge-sharing OLi6P hexagonal pyramids. In the second O2- site, O2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.
DOI: 10.17188/1350813
title: Materials Data on LiMg3P3O11 by Materials Project

description: LiMg3(PO4)P2O7 crystallizes in the orthorhombic Pnma 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 1.91–2.40 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra, edges with three MgO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.24 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.20 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 five MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MgO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+, two equivalent Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom.
DOI: 10.17188/1350814
title: Materials Data on Ba2P2O7 by Materials Project

description: Ba2P2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.14 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is three shorter (1.54 Å) and one longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1350815
title: Materials Data on Ga3BN4 by Materials Project

description: Ga3BN4 is Lavarevi\'{c}ite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ga3+ is bonded to four equivalent N3- atoms to form GaN4 tetrahedra that share corners with four equivalent BN4 tetrahedra and corners with eight equivalent GaN4 tetrahedra. All Ga–N bond lengths are 1.95 Å. B3+ is bonded to four equivalent N3- atoms to form BN4 tetrahedra that share corners with twelve equivalent GaN4 tetrahedra. All B–N bond lengths are 1.65 Å. N3- is bonded to three equivalent Ga3+ and one B3+ atom to form corner-sharing NGa3B tetrahedra.
DOI: 10.17188/1350816
title: Materials Data on KNa2BN2 by Materials Project

description: KNa2BN2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two kalium molecules and one Na2BN2 framework. In the Na2BN2 framework, Na1+ is bonded to four equivalent N3- atoms to form a mixture of edge and corner-sharing NaN4 tetrahedra. All Na–N bond lengths are 2.47 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded in a 1-coordinate geometry to four equivalent Na1+ and one B3+ atom.
DOI: 10.17188/1350817
title: Materials Data on ThBiTe by Materials Project

description: ThBiTe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to four equivalent Bi and five equivalent Te atoms. All Th–Bi bond lengths are 3.44 Å. There are one shorter (3.29 Å) and four longer (3.30 Å) Th–Te bond lengths. Bi is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.20 Å. Te is bonded to five equivalent Th atoms to form a mixture of distorted corner and edge-sharing TeTh5 trigonal bipyramids.
DOI: 10.17188/1350818
title: Materials Data on K3LiP2O7 by Materials Project

description: LiK3P2O7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.84–2.87 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.92 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one P5+ atom.
DOI: 10.17188/1350819
title: Materials Data on SmSbTe by Materials Project

description: SmSbTe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to four equivalent Sb1- and five equivalent Te2- atoms. All Sm–Sb bond lengths are 3.39 Å. There are four shorter (3.21 Å) and one longer (3.29 Å) Sm–Te bond lengths. Sb1- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Sb1- atoms. All Sb–Sb bond lengths are 3.06 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent Sm3+ atoms.
DOI: 10.17188/1350820
title: Materials Data on CeZrO4 by Materials Project

description: CeZrO4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.35 Å. Zr4+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.08 Å) and four longer (2.54 Å) Zr–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent Ce4+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1350821
title: Materials Data on Li8N3O by Materials Project

description: Li8N3O is Fluorite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to three equivalent N2- and one O2- atom to form a mixture of corner and edge-sharing LiN3O tetrahedra. All Li–N bond lengths are 2.10 Å. The Li–O bond length is 2.02 Å. N2- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms.
DOI: 10.17188/1350822
title: Materials Data on SmTlZn by Materials Project

description: SmZnTl is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to six equivalent Zn and six equivalent Tl atoms to form a mixture of edge and face-sharing SmTl6Zn6 cuboctahedra. All Sm–Zn bond lengths are 3.33 Å. All Sm–Tl bond lengths are 3.33 Å. Zn is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Tl atoms. All Zn–Tl bond lengths are 2.74 Å. Tl is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Zn atoms.
DOI: 10.17188/1350823
title: Materials Data on BaSr2Mg(SiO4)2 by Materials Project

description: BaSr2Mg(SiO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent SiO4 tetrahedra, and faces with two equivalent MgO6 octahedra. There are six shorter (2.84 Å) and six longer (3.21 Å) Ba–O bond lengths. Sr2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.86 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. All Mg–O bond lengths are 2.10 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Sr2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three equivalent Sr2+, one Mg2+, and one Si4+ atom.
DOI: 10.17188/1350824
title: Materials Data on GaB3N4 by Materials Project

description: GaB3N4 is Lavarevi\'{c}ite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ga3+ is bonded to four equivalent N3- atoms to form GaN4 tetrahedra that share corners with twelve equivalent BN4 tetrahedra. All Ga–N bond lengths are 1.83 Å. B3+ is bonded to four equivalent N3- atoms to form BN4 tetrahedra that share corners with four equivalent GaN4 tetrahedra and corners with eight equivalent BN4 tetrahedra. All B–N bond lengths are 1.63 Å. N3- is bonded to one Ga3+ and three equivalent B3+ atoms to form corner-sharing NGaB3 tetrahedra.
DOI: 10.17188/1350825
title: Materials Data on AlPO4 by Materials Project

description: AlPO4 is quartz (alpha)-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. 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 AlO4 tetrahedra. All P–O bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1350826
title: Materials Data on Li2Ca2Si2O7 by Materials Project

description: Li2Ca2Si2O7 is Hausmannite-derived structured and crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent LiO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Li–O bond distances ranging from 1.91–2.13 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.42 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ca–O bond distances ranging from 2.33–2.67 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–78°. There are a spread of Si–O bond distances ranging from 1.63–1.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two Ca2+, and one Si4+ atom to form distorted corner-sharing OLiCa2Si trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ca2+, and one Si4+ atom.
DOI: 10.17188/1350827
title: Materials Data on Li2PNO2 by Materials Project

description: Li2PO2N crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Li1+ is bonded to one N3- and three equivalent O2- atoms to form distorted LiNO3 tetrahedra that share corners with five equivalent PN2O2 tetrahedra and corners with seven equivalent LiNO3 tetrahedra. The Li–N bond length is 2.10 Å. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. P5+ is bonded to two equivalent N3- and two equivalent O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent PN2O2 tetrahedra and corners with ten equivalent LiNO3 tetrahedra. Both P–N bond lengths are 1.64 Å. Both P–O bond lengths are 1.57 Å. N3- is bonded to two equivalent Li1+ and two equivalent P5+ atoms to form NLi2P2 tetrahedra that share corners with two equivalent NLi2P2 tetrahedra and corners with ten equivalent OLi3P tetrahedra. O2- is bonded to three equivalent Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with five equivalent NLi2P2 tetrahedra and corners with seven equivalent OLi3P tetrahedra.
DOI: 10.17188/1350828
title: Materials Data on Ca6Ge2O by Materials Project

description: Ca6Ge2O crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a single-bond geometry to four equivalent Ge and one O atom. All Ca–Ge bond lengths are 3.40 Å. The Ca–O bond length is 2.37 Å. Ge is bonded to twelve equivalent Ca atoms to form GeCa12 cuboctahedra that share corners with twelve equivalent GeCa12 cuboctahedra, faces with six equivalent GeCa12 cuboctahedra, and faces with four equivalent OCa6 octahedra. O is bonded to six equivalent Ca atoms to form OCa6 octahedra that share faces with eight equivalent GeCa12 cuboctahedra.
DOI: 10.17188/1350830
title: Materials Data on Ce5Zr3O16 by Materials Project

description: Ce5Zr3O16 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.43 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.46 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.46 Å) Ce–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.10 Å) and four longer (2.49 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ce4+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ce4+ and two Zr4+ atoms. In the third O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OCe3Zr tetrahedra. In the fourth O2- site, O2- is bonded to three Ce4+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OCe3Zr tetrahedra.