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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm2Zr2O7 by Materials Project

Sm2Zr2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with four ZrO6 octahedra, edges with two equivalent ZrO6 octahedra, and edges with two equivalent ZrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Sm–O bond distances ranging from 2.27–2.52 Å. In the second Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.90 Å. In the third Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.63 Å. In the fourth Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with two equivalent ZrO7 pentagonal bipyramids, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are two shorter (2.35 Å) and four longer (2.43 Å) Sm–O bond lengths. In the fifth Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.62 Å. In the sixth Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.62 Å. In the seventh Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.59 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with five ZrO6 octahedra, a cornercorner with one SmO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with five ZrO6 octahedra and a cornercorner with one SmO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Zr–O bond distances ranging from 2.10–2.16 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent SmO6 octahedra, corners with four ZrO6 octahedra, corners with two equivalent ZrO7 pentagonal bipyramids, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–67°. There are two shorter (2.03 Å) and four longer (2.13 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one SmO6 octahedra, corners with two equivalent ZrO6 octahedra, edges with two equivalent ZrO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Zr–O bond distances ranging from 2.07–2.42 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two equivalent SmO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.08 Å) and four longer (2.19 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Zr–O bond distances ranging from 2.11–2.13 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are two shorter (2.11 Å) and four longer (2.12 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.11 Å) and four longer (2.12 Å) Zr–O bond lengths. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sm3+ and two Zr4+ atoms to form distorted OSm2Zr2 tetrahedra that share corners with six OSm2Zr2 tetrahedra and edges with four OSmZr3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sm3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded to three Sm3+ and one Zr4+ atom to form OSm3Zr tetrahedra that share corners with nine OSm2Zr2 tetrahedra and edges with three OSm3Zr tetrahedra. In the sixth O2- site, O2- is bonded to one Sm3+ and three Zr4+ atoms to form distorted OSmZr3 tetrahedra that share corners with six OSm4 tetrahedra and edges with three OSm2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sm3+ and two equivalent Zr4+ atoms. In the eighth O2- site, O2- is bonded to two Sm3+ and two Zr4+ atoms to form distorted OSm2Zr2 tetrahedra that share corners with seven OSmZr3 tetrahedra and edges with three OSm2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Zr4+ atoms. In the tenth O2- site, O2- is bonded to three Sm3+ and one Zr4+ atom to form OSm3Zr tetrahedra that share corners with ten OSm2Zr2 tetrahedra and edges with four OSm3Zr tetrahedra. In the eleventh O2- site, O2- is bonded to three Sm3+ and one Zr4+ atom to form OSm3Zr tetrahedra that share corners with eight OSm3Zr tetrahedra and edges with three OSm2Zr2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Zr4+ atoms. In the thirteenth O2- site, O2- is bonded to three Sm3+ and one Zr4+ atom to form OSm3Zr tetrahedra that share corners with nine OSmZr3 tetrahedra and edges with three OSm2Zr2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Sm3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Zr2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two Zr4+ atoms. In the sixteenth O2- site, O2- is bonded to two Sm3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Zr2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Sm3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Zr2 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the nineteenth O2- site, O2- is bonded to two equivalent Sm3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Zr2 tetrahedra. In the twentieth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Zr8O19 by Materials Project

Sm2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.20–2.32 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing SmO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Sm–O bond distances ranging from 2.13–2.50 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.37 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.37 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.32 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.31 Å. In the fifth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.27 Å. In the sixth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.27 Å. In the seventh Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.29 Å. In the eighth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.29 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OSm2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OSm2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form distorted OSm2Zr2 tetrahedra that share corners with fourteen OSm4 tetrahedra and edges with five OSm2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form OSm2Zr2 tetrahedra that share corners with fourteen OSm4 tetrahedra and edges with five OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmZr4O9 by Materials Project

SmZr4O9 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.68 Å. There are two inequivalent Zr+3.75+ sites. In the first Zr+3.75+ site, Zr+3.75+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.11–2.23 Å. In the second Zr+3.75+ site, Zr+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sm3+ and three Zr+3.75+ atoms to form a mixture of edge and corner-sharing OSmZr3 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two equivalent Zr+3.75+ atoms. In the third O2- site, O2- is bonded to four Zr+3.75+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to one Sm3+ and three Zr+3.75+ atoms to form a mixture of edge and corner-sharing OSmZr3 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr+3.75+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Zr2O7 by Materials Project

Sm2Zr2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.73 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 pentagonal pyramids that share corners with three equivalent ZrO6 pentagonal pyramids, corners with two equivalent ZrO5 trigonal bipyramids, an edgeedge with one ZrO6 pentagonal pyramid, and an edgeedge with one ZrO5 trigonal bipyramid. There are a spread of Sm–O bond distances ranging from 2.30–2.45 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share corners with two equivalent SmO6 pentagonal pyramids, corners with two equivalent ZrO6 pentagonal pyramids, an edgeedge with one SmO6 pentagonal pyramid, and an edgeedge with one ZrO6 pentagonal pyramid. There are a spread of Zr–O bond distances ranging from 2.01–2.20 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 pentagonal pyramids that share corners with three equivalent SmO6 pentagonal pyramids, corners with two equivalent ZrO5 trigonal bipyramids, an edgeedge with one SmO6 pentagonal pyramid, an edgeedge with one ZrO6 pentagonal pyramid, and an edgeedge with one ZrO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.02–2.29 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sm3+ and three Zr4+ atoms to form distorted OSmZr3 trigonal pyramids that share corners with two equivalent OSm3Zr tetrahedra, a cornercorner with one OSm3Zr trigonal pyramid, and edges with two OSmZr3 trigonal pyramids. In the second O2- site, O2- is bonded to three Sm3+ and one Zr4+ atom to form distorted OSm3Zr tetrahedra that share corners with two equivalent OSm3Zr tetrahedra, corners with five OSmZr3 trigonal pyramids, and an edgeedge with one OSm3Zr trigonal pyramid. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sm3+ and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Zr4+ atom. In the sixth O2- site, O2- is bonded to three Sm3+ and one Zr4+ atom to form distorted OSm3Zr trigonal pyramids that share corners with three equivalent OSm3Zr tetrahedra, a cornercorner with one OSmZr3 trigonal pyramid, an edgeedge with one OSm3Zr tetrahedra, and edges with two OSmZr3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Sm3+ and two Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Zr2O7 by Materials Project

Sm2Zr2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.62 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.95 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.62 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.96 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Zr–O bond distances ranging from 2.03–2.20 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of Zr–O bond distances ranging from 2.01–2.32 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Zr–O bond distances ranging from 1.99–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of Zr–O bond distances ranging from 2.01–2.41 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+ and one Zr4+ atom to form distorted OSm3Zr tetrahedra that share corners with two equivalent OSm3Zr tetrahedra and an edgeedge with one OSm2Zr2 trigonal pyramid. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sm3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Zr4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and two equivalent Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and two Zr4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Zr4+ atom. In the ninth O2- site, O2- is bonded to two Sm3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Zr2 tetrahedra. In the tenth O2- site, O2- is bonded to two Sm3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Sm3+ and two Zr4+ atoms to form distorted OSm2Zr2 trigonal pyramids that share a cornercorner with one OSm2Zr2 tetrahedra and edges with two OSm3Zr tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Zr4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and two equivalent Zr4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Zr8O19 by Materials Project

Sm2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.15–2.36 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.32 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.31 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.30 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.27 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OSm2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OSm2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with sixteen OSm4 tetrahedra and edges with two equivalent OSm2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form OSm2Zr2 tetrahedra that share corners with fourteen OSm4 tetrahedra and edges with five OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗