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At least 559 records · Page 31
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DOE OSTI2020

Materials Data on Li2MgSi5O12 by Materials Project

Li2MgSi5O12 is Esseneite-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Li1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.40 Å. Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.17 Å) and four longer (2.36 Å) Mg–O bond lengths. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form corner-sharing SiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.78–1.81 Å. In the second Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form corner-sharing SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. All Si–O bond lengths are 1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mg2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mg2+, and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Bi(Ru2O7)2 by Materials Project

Y3Bi(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.21 Å) and six longer (2.49 Å) Y–O bond lengths. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ru–O bond lengths are 2.02 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Ru–O bond lengths are 2.01 Å. Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.30 Å) and six longer (2.51 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Bi3+ atom to form a mixture of edge and corner-sharing OY3Bi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing OY2Ru2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two equivalent Ru4+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Bi(Ru2O7)2 by Materials Project

Lu3Bi(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.44 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ru–O bond lengths are 2.01 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ru–O bond lengths. Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.31 Å) and six longer (2.47 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one Bi3+ atom to form OLu3Bi tetrahedra that share corners with ten OLu3Bi tetrahedra and edges with three equivalent OLu2Ru2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Lu3+ and two Ru4+ atoms to form a mixture of distorted corner and edge-sharing OLu2Ru2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two equivalent Ru4+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Bi(Ru2O7)2 by Materials Project

Dy3Bi(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.21–2.49 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ru–O bond lengths are 2.02 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Ru–O bond lengths are 2.01 Å. Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.30 Å) and six longer (2.51 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Dy3+ and one Bi3+ atom to form a mixture of corner and edge-sharing ODy3Bi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Dy3+ and two Ru4+ atoms to form a mixture of distorted corner and edge-sharing ODy2Ru2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Dy3+, two equivalent Ru4+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Prenatal exposure to mixtures of persistent endocrine disrupting chemicals and postnatal body size in British girls

Endocrine disrupting chemical (EDC) exposure is ubiquitous. EDC exposure during critical windows of development may interfere with the body's endocrine system, affecting growth. Previous human studies have examined one EDC at a time in relation to infant growth. By studying mixtures, the human experience can be better approximated. We investigated the association of prenatal exposure to persistent EDCs (per- and polyfluoroalkyl substances (PFAS), polychlorinated biphenyls (PCBs), and organochlorine pesticides (OCPs)) as mixtures with postnatal body size among female offspring. We used a sub-sample of the Avon Longitudinal Study of Parents and Children (N = 425), based in the United Kingdom. We quantified 52 EDCs in maternal serum collected during pregnancy. We used Bayesian kernel machine regression with a random intercept to examine the association of prenatal concentrations of EDC mixtures with longitudinal postnatal body size measures for each EDC class separately (PFAS, PCBs, and OCPs) and for all three classes combined. Weight and height measures at 0, 2, 9, and 19 months were obtained by health professionals as part of routine child health surveillance. The mixture representing all three classes combined (31 chemicals) (n = 301) was inversely associated with postnatal body size. Holding all EDCs in the 31-chemical mixture at the 75th percentile compared to the 50th percentile was associated with 0.15 lower weight-for-age z-score (95% credible interval –0.26, –0.03). Weak inverse associations were also seen for height-for-age and body mass index-for-age scores. Furthermore, these results suggest that prenatal exposure to mixtures of persistent EDCs may affect postnatal body size.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on Ba(Cu2As)4 by Materials Project

Ba(Cu2As)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.43 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 3-coordinate geometry to three equivalent As3- atoms. There are one shorter (2.44 Å) and two longer (2.51 Å) Cu–As bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are a spread of Cu–As bond distances ranging from 2.43–2.60 Å. As3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLu(Pd3O4)2 by Materials Project

LuNaPd6O8 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Na–O bond lengths are 2.66 Å. Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Lu–O bond lengths are 2.38 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Lu3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaLuPd3 trigonal bipyramids. All O–Pd bond lengths are 2.06 Å. In the second O2- site, O2- is bonded to one Na1+, one Lu3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaLuPd3 trigonal bipyramids. In the third O2- site, O2- is bonded to one Na1+, one Lu3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaLuPd3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2UO6 by Materials Project

Ce2UO6 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.25–2.35 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.41 Å. In the second Ce3+ site, Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one U6+ and three Ce3+ atoms to form a mixture of corner and edge-sharing OCe3U tetrahedra. In the second O2- site, O2- is bonded to two equivalent U6+ and two Ce3+ atoms to form a mixture of corner and edge-sharing OCe2U2 tetrahedra. In the third O2- site, O2- is bonded to one U6+ and three Ce3+ atoms to form a mixture of corner and edge-sharing OCe3U tetrahedra. In the fourth O2- site, O2- is bonded to one U6+ and three Ce3+ atoms to form a mixture of corner and edge-sharing OCe3U tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent U6+ and two Ce3+ atoms to form a mixture of corner and edge-sharing OCe2U2 tetrahedra. In the sixth O2- site, O2- is bonded to one U6+ and three Ce3+ atoms to form a mixture of corner and edge-sharing OCe3U tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrU2O6 by Materials Project

SrU2O6 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.49 Å. U5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.22–2.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three equivalent U5+ atoms to form a mixture of edge and corner-sharing OSrU3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent U5+ atoms to form a mixture of edge and corner-sharing OSr2U2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZr7O16 by Materials Project

CeZr7O16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.20–2.46 Å. There are five 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 2.10–2.46 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 2.09–2.45 Å. In the third 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 2.08–2.52 Å. In the fourth 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 2.10–2.47 Å. In the fifth 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 2.10–2.45 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted corner and edge-sharing OCeZr3 tetrahedra. In the second O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with twelve OZr4 tetrahedra and edges with five OCeZr3 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted corner and edge-sharing OCeZr3 tetrahedra. In the fifth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted corner and edge-sharing OCeZr3 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with fourteen OCeZr3 tetrahedra and edges with four OZr4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the eleventh O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted corner and edge-sharing OCeZr3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with thirteen OCeZr3 tetrahedra and edges with five OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbZr4O10 by Materials Project

TbZr4O10 is Fluorite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Tb4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tb–O bond lengths are 2.33 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Tb4+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OTbZr3 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2UO6 by Materials Project

La2UO6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.16 Å) and four longer (2.34 Å) U–O bond lengths. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one U6+ and three equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLa3U tetrahedra. In the second O2- site, O2- is bonded to two equivalent U6+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2U2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbPrO4 by Materials Project

TbPrO4 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.43 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Tb4+ and three equivalent Pr4+ atoms to form a mixture of edge and corner-sharing OTbPr3 tetrahedra. In the second O2- site, O2- is bonded to one Tb4+ and three equivalent Pr4+ atoms to form a mixture of edge and corner-sharing OTbPr3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Tb4+ and one Pr4+ atom to form a mixture of distorted edge and corner-sharing OTb3Pr tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Tb4+ and one Pr4+ atom to form a mixture of distorted edge and corner-sharing OTb3Pr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZr4O10 by Materials Project

YZr4O10 is Fluorite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Y–O bond lengths are 2.33 Å. Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.23–2.26 Å. There are two inequivalent O sites. In the first O site, O is bonded to one Y and three equivalent Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the second O site, O is bonded to four equivalent Zr atoms to form OZr4 tetrahedra that share corners with sixteen equivalent OYZr3 tetrahedra and edges with six OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHo(Pd3O4)2 by Materials Project

NaHo(Pd3O4)2 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Na–O bond lengths are 2.63 Å. Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ho–O bond lengths are 2.42 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Ho3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaHoPd3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Na1+, one Ho3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaHoPd3 trigonal bipyramids. All O–Pd bond lengths are 2.06 Å. In the third O2- site, O2- is bonded to one Na1+, one Ho3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaHoPd3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4UO10 by Materials Project

UCe4O10 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.14 Å) and six longer (2.33 Å) U–O bond lengths. There are two inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.48 Å. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.46 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one U6+ and three equivalent Ce+3.50+ atoms to form OCe3U tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCeU3 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent U6+ and one Ce+3.50+ atom to form OCeU3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCeU3 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZr2O6 by Materials Project

CeZr2O6 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.32 Å) and two longer (2.39 Å) Ce–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three equivalent Zr4+ atoms to form OCeZr3 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OZr4 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ce4+ and one Zr4+ atom to form a mixture of corner and edge-sharing OCe3Zr tetrahedra. In the third O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Ce4+ and one Zr4+ atom to form a mixture of corner and edge-sharing OCe3Zr tetrahedra. The O–Zr bond length is 2.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbPrO4 by Materials Project

TbPrO4 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.43 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Tb4+ and three equivalent Pr4+ atoms to form a mixture of edge and corner-sharing OTbPr3 tetrahedra. In the second O2- site, O2- is bonded to one Tb4+ and three equivalent Pr4+ atoms to form a mixture of edge and corner-sharing OTbPr3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Tb4+ and one Pr4+ atom to form a mixture of distorted edge and corner-sharing OTb3Pr tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Tb4+ and one Pr4+ atom to form a mixture of distorted edge and corner-sharing OTb3Pr tetrahedra.

36 MATERIALS SCIENCE↗