Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “cubic”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2SnBr6 by Materials Project

K2SnBr6 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.50–3.74 Å. In the second K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.51–3.74 Å. In the third K1+ site, K1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.49–3.74 Å. In the fourth K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.50 Å) and four longer (3.74 Å) K–Br bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in an octahedral geometry to six Br1- atoms. There are four shorter (2.65 Å) and two longer (2.67 Å) Sn–Br bond lengths. In the second Sn4+ site, Sn4+ is bonded in an octahedral geometry to six Br1- atoms. There are four shorter (2.65 Å) and two longer (2.67 Å) Sn–Br bond lengths. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing BrK4Sn square pyramids. In the second Br1- site, Br1- is bonded to four K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing BrK4Sn square pyramids. In the third Br1- site, Br1- is bonded to four K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing BrK4Sn square pyramids. In the fourth Br1- site, Br1- is bonded to four K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing BrK4Sn square pyramids. In the fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sn4+ atom. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sn4+ atom. In the seventh Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sn4+ atom. In the eighth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSnPd2 by Materials Project

LiPd2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Sn atoms. All Li–Pd bond lengths are 2.75 Å. All Li–Sn bond lengths are 3.18 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.75 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeU5O12 by Materials Project

U5CeO12 is Fluorite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent U+4.20+ sites. In the first U+4.20+ site, U+4.20+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.34 Å) and two longer (2.36 Å) U–O bond lengths. In the second U+4.20+ site, U+4.20+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.35 Å. In the third U+4.20+ site, U+4.20+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.35 Å) U–O bond lengths. Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three U+4.20+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra. In the second O2- site, O2- is bonded to four U+4.20+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to three U+4.20+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra. In the fourth O2- site, O2- is bonded to three U+4.20+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrBiO4 by Materials Project

ZrBiO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.10 Å) and four longer (2.48 Å) Zr–O bond lengths. In the second Zr3+ site, Zr3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.10 Å) and four longer (2.48 Å) Zr–O bond lengths. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.44 Å) Bi–O bond lengths. In the second Bi5+ site, Bi5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.44 Å) Bi–O bond lengths. O2- is bonded to two Zr3+ and two equivalent Bi5+ atoms to form a mixture of distorted corner and edge-sharing OZr2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaI8 by Materials Project

Sr3CaI8 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.46–3.50 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.47–3.49 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.43–3.52 Å. Ca2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.34–3.45 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the second I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the third I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the fourth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the fifth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the sixth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the seventh I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the eighth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMgSnPd by Materials Project

LiMgPdSn is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to four equivalent Mg, six equivalent Pd, and four equivalent Sn atoms. All Li–Mg bond lengths are 2.82 Å. All Li–Pd bond lengths are 3.26 Å. All Li–Sn bond lengths are 2.82 Å. Mg is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pd atoms. All Mg–Pd bond lengths are 2.82 Å. Pd is bonded in a 8-coordinate geometry to six equivalent Li, four equivalent Mg, and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.82 Å. Sn is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCeO4 by Materials Project

TbCeO4 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.38 Å. In the second Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.38 Å. 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 2.34–2.41 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 2.34–2.40 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OTb3Ce tetrahedra. In the second O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OTb3Ce tetrahedra. In the third O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the fourth O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the fifth O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the sixth O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the seventh O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form OTb3Ce tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the eighth O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form OTb3Ce tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeHfO4 by Materials Project

CeHfO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.39 Å) Ce–O bond lengths. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.39 Å) Ce–O bond lengths. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.39 Å) Ce–O bond lengths. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.39 Å) Ce–O bond lengths. There are four inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing HfO8 tetrahedra. There are four shorter (2.04 Å) and four longer (2.58 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing HfO8 tetrahedra. There are four shorter (2.04 Å) and four longer (2.58 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing HfO8 tetrahedra. There are four shorter (2.04 Å) and four longer (2.58 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing HfO8 tetrahedra. There are four shorter (2.04 Å) and four longer (2.58 Å) Hf–O bond lengths. O2- is bonded in a 4-coordinate geometry to two Ce4+ and two Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5U5O19 by Materials Project

Sr5U5O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.89 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.90 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.72 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. In the fifth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with two UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.48–2.59 Å. There are five inequivalent U+5.60+ sites. In the first U+5.60+ site, U+5.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.63 Å. In the second U+5.60+ site, U+5.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.97–2.40 Å. In the third U+5.60+ site, U+5.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.39 Å. In the fourth U+5.60+ site, U+5.60+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid and a cornercorner with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 2.00–2.32 Å. In the fifth U+5.60+ site, U+5.60+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid, a cornercorner with one UO7 pentagonal bipyramid, and an edgeedge with one SrO7 hexagonal pyramid. There are a spread of U–O bond distances ranging from 2.01–2.31 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra. In the second O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with twelve OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the third O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with twelve OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the fourth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSrU3 tetrahedra and edges with three OSr3U tetrahedra. In the fifth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSrU3 tetrahedra and edges with four OSr3U tetrahedra. In the sixth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with twelve OSrU3 tetrahedra and edges with four OSr3U tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.60+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.60+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.60+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.60+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and three U+5.60+ atoms. In the twelfth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form distorted OSrU3 tetrahedra that share corners with eight OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.60+ atoms. In the fourteenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with thirteen OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the fifteenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the sixteenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the seventeenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the eighteenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSrU3 tetrahedra and edges with five OSr3U tetrahedra. In the nineteenth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6Y2O15 by Materials Project

Ce6Y2O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six 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 2.30–2.46 Å. In the second Ce4+ site, Ce4+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.29–2.34 Å. In the third 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 2.28–2.52 Å. In the fourth 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 2.31–2.51 Å. In the fifth Ce4+ site, Ce4+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.25–2.37 Å. In the sixth 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 2.30–2.51 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with two CeO7 pentagonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.28–2.41 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with two CeO7 pentagonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.42 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with fourteen OCe3Y tetrahedra and edges with six OCe2Y2 tetrahedra. In the second O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with sixteen OCe3Y tetrahedra and edges with five OCe2Y2 tetrahedra. In the third O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of corner and edge-sharing OCe3Y tetrahedra. In the fourth O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form a mixture of corner and edge-sharing OCe2Y2 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OCe3Y tetrahedra. In the seventh O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form a mixture of corner and edge-sharing OCe2Y2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing OCe2Y2 tetrahedra. In the ninth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with fourteen OCe3Y tetrahedra and edges with six OCe4 tetrahedra. In the tenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the eleventh O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of corner and edge-sharing OCe3Y tetrahedra. In the twelfth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OCe3Y tetrahedra. In the thirteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifteenth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of corner and edge-sharing OCe3Y tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10Bi8O27 by Materials Project

Bi8La10O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.65 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted edge-sharing LaO7 hexagonal pyramids. There are a spread of La–O bond distances ranging from 2.33–2.66 Å. In the third La3+ site, La3+ is bonded to seven O2- atoms to form distorted edge-sharing LaO7 hexagonal pyramids. There are a spread of La–O bond distances ranging from 2.43–2.51 Å. In the fourth La3+ site, La3+ is bonded to seven O2- atoms to form distorted edge-sharing LaO7 hexagonal pyramids. There are a spread of La–O bond distances ranging from 2.45–2.54 Å. In the fifth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.52–3.06 Å. In the sixth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.52–3.02 Å. In the seventh La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two BiO4 trigonal pyramids and edges with two LaO7 hexagonal pyramids. There are a spread of La–O bond distances ranging from 2.42–2.54 Å. In the eighth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.76 Å. In the ninth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.72 Å. In the tenth La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two BiO4 trigonal pyramids and edges with two LaO7 hexagonal pyramids. There are a spread of La–O bond distances ranging from 2.42–2.54 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share corners with two LaO7 pentagonal bipyramids and corners with two equivalent BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.33 Å. In the second Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share corners with two LaO7 pentagonal bipyramids and corners with two equivalent BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.33 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.24 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.73 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.73 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–3.02 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.07 Å) and one longer (2.13 Å) Bi–O bond lengths. In the eighth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.07 Å) and one longer (2.13 Å) Bi–O bond lengths. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form distorted OLa3Bi tetrahedra that share corners with eleven OLa4 tetrahedra, edges with four OLa4 tetrahedra, and an edgeedge with one OLaBi3 trigonal pyramid. In the second O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form distorted OLa3Bi tetrahedra that share corners with ten OLa4 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa4 tetrahedra. In the third O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form distorted OLa3Bi tetrahedra that share corners with ten OLa4 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa4 tetrahedra. In the fourth O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form distorted OLa3Bi tetrahedra that share corners with eleven OLa4 tetrahedra, edges with four OLa4 tetrahedra, and an edgeedge with one OLaBi3 trigonal pyramid. In the fifth O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with nine OLa4 tetrahedra and edges with four OLa3Bi tetrahedra. In the sixth O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with nine OLa4 tetrahedra, edges with four OLa2Bi2 tetrahedra, and an edgeedge with one OLaBi3 trigonal pyramid. In the seventh O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with nine OLa4 tetrahedra and edges with four OLa2Bi2 tetrahedra. In the eighth O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with nine OLa4 tetrahedra and edges with five OLa3Bi tetrahedra. In the ninth O2- site, O2- is bonded to one La3+ and three Bi3+ atoms to form distorted OLaBi3 tetrahedra that share corners with nine OLa4 tetrahedra, corners with two equivalent OLaBi3 trigonal pyramids, and edges with three OLa3Bi tetrahedra. In the tenth O2- site, O2- is bonded to one La3+ and three Bi3+ atoms to form distorted OLaBi3 trigonal pyramids that share corners with eleven OLa4 tetrahedra and edges with three OLa3Bi tetrahedra. In the eleventh O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twelfth O2- site, O2- is bonded to two La3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Bi2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two La3+ and two Bi3+ atoms to form distorted OLa2Bi2 tetrahedra that share corners with seven OLa3Bi tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with twelve OLa4 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with four OLa3Bi tetrahedra. In the sixteenth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with thirteen OLa4 tetrahedra and edges with four OLa2Bi2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two La3+ and two Bi3+ atoms to form distorted OLa2Bi2 tetrahedra that share corners with seven OLa2Bi2 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa4 tetrahedra. In the eighteenth O2- site, O2- is bonded to two La3+ and two Bi3+ atoms to form distorted OLa2Bi2 tetrahedra that share corners with six OLa2Bi2 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa3Bi tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Bi3+ atoms. In the twentieth O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with nine OLa4 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa3Bi tetrahedra. In the twenty-first O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with ten OLa4 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa2Bi2 tetrahedra. In the twenty-second O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with ten OLa4 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa3Bi tetrahedra. In the twenty-third O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with ten OLa4 tetrahedra and edges with five OLa2Bi2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Bi3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Bi23O40 by Materials Project

Sr7Bi23O40 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Sr7Bi23O40 sheets oriented in the (1, 0, 0) direction. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.04 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.08 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. There are eight inequivalent Bi+2.87+ sites. In the first Bi+2.87+ site, Bi+2.87+ is bonded to six O2- atoms to form distorted corner-sharing BiO6 octahedra. There are two shorter (2.41 Å) and four longer (2.43 Å) Bi–O bond lengths. In the second Bi+2.87+ site, Bi+2.87+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share a cornercorner with one BiO6 octahedra and corners with six BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Bi–O bond distances ranging from 2.08–2.41 Å. In the third Bi+2.87+ site, Bi+2.87+ is bonded to four O2- atoms to form corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.07–2.50 Å. In the fourth Bi+2.87+ site, Bi+2.87+ is bonded to six O2- atoms to form distorted corner-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.32–2.53 Å. In the fifth Bi+2.87+ site, Bi+2.87+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share a cornercorner with one BiO6 octahedra and corners with six BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Bi–O bond distances ranging from 2.09–2.40 Å. In the sixth Bi+2.87+ site, Bi+2.87+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share a cornercorner with one BiO6 octahedra and corners with six BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Bi–O bond distances ranging from 2.08–2.45 Å. In the seventh Bi+2.87+ site, Bi+2.87+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share a cornercorner with one BiO6 octahedra and corners with six BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Bi–O bond distances ranging from 2.09–2.39 Å. In the eighth Bi+2.87+ site, Bi+2.87+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share a cornercorner with one BiO6 octahedra and corners with six BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–O bond distances ranging from 2.10–2.47 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Bi+2.87+ atoms to form distorted OSrBi3 trigonal pyramids that share corners with three OSr2Bi2 tetrahedra, corners with four OSrBi3 trigonal pyramids, and edges with three OSr2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two Sr2+ and two Bi+2.87+ atoms to form distorted OSr2Bi2 tetrahedra that share corners with nine OSr2Bi2 tetrahedra, corners with two OSrBi3 trigonal pyramids, edges with three OSr2Bi2 tetrahedra, and edges with two OSrBi3 trigonal pyramids. In the third O2- site, O2- is bonded to two Sr2+ and two Bi+2.87+ atoms to form OSr2Bi2 tetrahedra that share corners with nine OSr2Bi2 tetrahedra, corners with two OSrBi3 trigonal pyramids, edges with three OSr2Bi2 tetrahedra, and edges with two OSrBi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+2.87+ atoms. In the fifth O2- site, O2- is bonded to two Sr2+ and two Bi+2.87+ atoms to form OSr2Bi2 tetrahedra that share corners with nine OSr2Bi2 tetrahedra, corners with two OSrBi3 trigonal pyramids, edges with three OSr2Bi2 tetrahedra, and edges with two OSrBi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Sr2+ and three Bi+2.87+ atoms to form distorted OSrBi3 trigonal pyramids that share corners with three OSr2Bi2 tetrahedra, corners with four OSrBi3 trigonal pyramids, and edges with three OSr2Bi2 tetrahedra. In the seventh O2- site, O2- is bonded to one Sr2+ and three Bi+2.87+ atoms to form distorted OSrBi3 trigonal pyramids that share corners with three OSr2Bi2 tetrahedra, corners with five OSrBi3 trigonal pyramids, and edges with three OSr3Bi tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Sr2+ and two Bi+2.87+ atoms to form OSr2Bi2 tetrahedra that share corners with nine OSr2Bi2 tetrahedra, corners with two equivalent OSrBi3 trigonal pyramids, edges with three OSr2Bi2 tetrahedra, and edges with two equivalent OSrBi3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Sr2+ and three Bi+2.87+ atoms to form distorted OSrBi3 trigonal pyramids that share corners with three OSr2Bi2 tetrahedra, corners with five OSrBi3 trigonal pyramids, and edges with three OSr2Bi2 tetrahedra. In the tenth O2- site, O2- is bonded to two Sr2+ and two Bi+2.87+ atoms to form distorted OSr2Bi2 tetrahedra that share corners with nine OSr2Bi2 tetrahedra, corners with two OSrBi3 trigonal pyramids, edges with three OSr2Bi2 tetrahedra, and edges with two OSrBi3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Bi+2.87+ atoms. In the twelfth O2- site, O2- is bonded to three Sr2+ and one Bi+2.87+ atom to form OSr3Bi tetrahedra that share corners with nine OSr2Bi2 tetrahedra, corners with three OSrBi3 trigonal pyramids, edges with three OSr3Bi tetrahedra, and edges with three OSrBi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl16O15F17 by Materials Project

Tl16O15F17 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Tl sites. In the first Tl site, Tl is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Tl–O bond distances ranging from 2.18–2.71 Å. The Tl–F bond length is 2.59 Å. In the second Tl site, Tl is bonded in a body-centered cubic geometry to two O and six F atoms. There are one shorter (2.16 Å) and one longer (2.19 Å) Tl–O bond lengths. There are a spread of Tl–F bond distances ranging from 2.36–2.56 Å. In the third Tl site, Tl is bonded in a distorted body-centered cubic geometry to six O and two F atoms. There are a spread of Tl–O bond distances ranging from 2.27–2.66 Å. There are one shorter (2.44 Å) and one longer (2.72 Å) Tl–F bond lengths. In the fourth Tl site, Tl is bonded in a 4-coordinate geometry to three O and two F atoms. There are two shorter (2.21 Å) and one longer (2.61 Å) Tl–O bond lengths. There are one shorter (2.23 Å) and one longer (2.26 Å) Tl–F bond lengths. In the fifth Tl site, Tl is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of Tl–O bond distances ranging from 2.26–2.34 Å. There are one shorter (2.42 Å) and one longer (2.53 Å) Tl–F bond lengths. In the sixth Tl site, Tl is bonded in a 7-coordinate geometry to three O and four F atoms. There are a spread of Tl–O bond distances ranging from 2.24–2.33 Å. There are a spread of Tl–F bond distances ranging from 2.37–2.54 Å. In the seventh Tl site, Tl is bonded in a distorted body-centered cubic geometry to two O and six F atoms. There are one shorter (2.18 Å) and one longer (2.34 Å) Tl–O bond lengths. There are a spread of Tl–F bond distances ranging from 2.32–2.61 Å. In the eighth Tl site, Tl is bonded in a 8-coordinate geometry to three O and five F atoms. There are a spread of Tl–O bond distances ranging from 2.25–2.29 Å. There are a spread of Tl–F bond distances ranging from 2.37–2.68 Å. In the ninth Tl site, Tl is bonded in a body-centered cubic geometry to one O and seven F atoms. The Tl–O bond length is 2.16 Å. There are a spread of Tl–F bond distances ranging from 2.20–2.51 Å. In the tenth Tl site, Tl is bonded in a 6-coordinate geometry to three O and three F atoms. There are one shorter (2.21 Å) and two longer (2.26 Å) Tl–O bond lengths. There are two shorter (2.30 Å) and one longer (2.42 Å) Tl–F bond lengths. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to four Tl atoms. In the second O site, O is bonded to four Tl atoms to form distorted OTl4 tetrahedra that share a cornercorner with one FTl4 tetrahedra, corners with six OTl4 tetrahedra, edges with two equivalent OTl4 tetrahedra, and edges with two equivalent FTl4 tetrahedra. In the third O site, O is bonded in a distorted trigonal planar geometry to three Tl atoms. In the fourth O site, O is bonded to four Tl atoms to form OTl4 tetrahedra that share corners with three FTl4 tetrahedra, corners with six OTl4 tetrahedra, an edgeedge with one FTl4 tetrahedra, and edges with three OTl4 tetrahedra. In the fifth O site, O is bonded to four Tl atoms to form OTl4 tetrahedra that share corners with two equivalent FTl4 tetrahedra, corners with five OTl4 tetrahedra, edges with two FTl4 tetrahedra, and edges with three OTl4 tetrahedra. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Tl atoms. In the seventh O site, O is bonded to four Tl atoms to form OTl4 tetrahedra that share corners with four FTl4 tetrahedra, corners with five OTl4 tetrahedra, and edges with three OTl4 tetrahedra. In the eighth O site, O is bonded to four Tl atoms to form distorted OTl4 tetrahedra that share corners with five OTl4 tetrahedra, corners with six FTl4 tetrahedra, and edges with three OTl4 tetrahedra. In the ninth O site, O is bonded to four Tl atoms to form distorted OTl4 tetrahedra that share corners with five FTl4 tetrahedra, corners with six OTl4 tetrahedra, an edgeedge with one OTl4 tetrahedra, and edges with two equivalent FTl4 tetrahedra. There are eleven inequivalent F sites. In the first F site, F is bonded in a trigonal non-coplanar geometry to three Tl atoms. In the second F site, F is bonded to four Tl atoms to form distorted FTl4 tetrahedra that share corners with five OTl4 tetrahedra and corners with six FTl4 tetrahedra. In the third F site, F is bonded in a distorted water-like geometry to two Tl atoms. In the fourth F site, F is bonded in a trigonal non-coplanar geometry to three Tl atoms. In the fifth F site, F is bonded to four Tl atoms to form FTl4 tetrahedra that share corners with three FTl4 tetrahedra, corners with six OTl4 tetrahedra, an edgeedge with one OTl4 tetrahedra, and an edgeedge with one FTl4 tetrahedra. In the sixth F site, F is bonded to four Tl atoms to form distorted FTl4 tetrahedra that share corners with three FTl4 tetrahedra, corners with six OTl4 tetrahedra, an edgeedge with one FTl4 tetrahedra, and edges with two OTl4 tetrahedra. In the seventh F site, F is bonded in a distorted trigonal non-coplanar geometry to three Tl atoms. In the eighth F site, F is bonded in a 4-coordinate geometry to four Tl atoms. In the ninth F site, F is bonded to four Tl atoms to form distorted FTl4 tetrahedra that share a cornercorner with one FTl4 tetrahedra, corners with six OTl4 tetrahedra, edges with two FTl4 tetrahedra, and edges with three OTl4 tetrahedra. In the tenth F site, F is bonded in a 2-coordinate geometry to two Tl atoms. In the eleventh F site, F is bonded in a distorted trigonal non-coplanar geometry to three Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6O11 by Materials Project

Zr6O11 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Zr+3.67+ sites. In the first Zr+3.67+ site, Zr+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.42 Å. In the second Zr+3.67+ site, Zr+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.43 Å. In the third Zr+3.67+ site, Zr+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.42 Å. In the fourth Zr+3.67+ site, Zr+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.46 Å. In the fifth Zr+3.67+ site, Zr+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.42 Å. In the sixth Zr+3.67+ site, Zr+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.10 Å) and four longer (2.39 Å) Zr–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.67+ atoms. In the second O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr32N17O39 by Materials Project

Zr32N17O39 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Zr sites. In the first Zr site, Zr is bonded to three N and four O atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.19 Å) and one longer (2.26 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.29 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to one N and seven O atoms. The Zr–N bond length is 2.20 Å. There are a spread of Zr–O bond distances ranging from 2.19–2.35 Å. In the third Zr site, Zr is bonded to four N and two O atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN2O5 pentagonal bipyramids and edges with six ZrN3O4 pentagonal bipyramids. There are two shorter (2.15 Å) and two longer (2.17 Å) Zr–N bond lengths. There are one shorter (2.30 Å) and one longer (2.31 Å) Zr–O bond lengths. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.32 Å. In the fifth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.17 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.24 Å. In the sixth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are one shorter (2.17 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.31 Å. In the seventh Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.16 Å) and one longer (2.25 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.24 Å. In the eighth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.16 Å) and one longer (2.25 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.25 Å. In the ninth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.16 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the tenth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.16 Å) and one longer (2.24 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the eleventh Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are one shorter (2.17 Å) and one longer (2.20 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.30 Å. In the twelfth Zr site, Zr is bonded to three N and four O atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Zr–N bond distances ranging from 2.18–2.23 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.31 Å. In the thirteenth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are one shorter (2.17 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.30 Å. In the fourteenth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.16 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the fifteenth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.17 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the sixteenth Zr site, Zr is bonded to four N and two O atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. There are a spread of Zr–N bond distances ranging from 2.13–2.18 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Zr–O bond lengths. In the seventeenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.20 Å) and four longer (2.30 Å) Zr–O bond lengths. In the eighteenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.30 Å. In the nineteenth Zr site, Zr is bonded to four N and two O atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN3O4 pentagonal bipyramids and edges with six ZrN2O5 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.14–2.18 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Zr–O bond lengths. In the twentieth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.16 Å) and one longer (2.24 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the twenty-first Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.15 Å) and one longer (2.22 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.19–2.26 Å. In the twenty-second Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are one shorter (2.17 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.31 Å. In the twenty-third Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are one shorter (2.17 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.30 Å. In the twenty-fourth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are one shorter (2.17 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.30 Å. In the twenty-fifth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.17 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.24 Å. In the twenty-sixth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.16 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the twenty-seventh Zr site, Zr is bonded to three N and four O atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Zr–N bond distances ranging from 2.19–2.26 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.24 Å. In the twenty-eighth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. Th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNd14(Cu3O14)2 by Materials Project

LiNd14(Cu3O14)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Li–O bond lengths. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.71 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.71 Å. In the third Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.71 Å. In the fourth Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.71 Å. There are three inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.03 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.02 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ and two Cu+2.17+ atoms to form distorted ONd4Cu2 octahedra that share corners with two ONd4Cu2 octahedra, corners with twelve ONd4 tetrahedra, edges with two ONd4Cu2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four ONd4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to one Li1+, four Nd3+, and one Cu+2.17+ atom to form distorted OLiNd4Cu octahedra that share corners with two OLiNd4Cu octahedra, corners with twelve ONd4 tetrahedra, edges with two ONd4Cu2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve ONd4Cu2 octahedra, corners with four ONd4 tetrahedra, edges with two ONd4Cu2 octahedra, and edges with four ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–71°. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve ONd4Cu2 octahedra, corners with four ONd4 tetrahedra, edges with two ONd4Cu2 octahedra, and edges with four ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–71°. In the fifth O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Cu+2.17+ atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent ONd4Cu2 octahedra, corners with twelve ONd4 tetrahedra, edges with two equivalent OLiNd4Cu octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four OLiNd4Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve ONd4Cu2 octahedra, corners with four ONd4 tetrahedra, edges with two OLiNd4Cu octahedra, and edges with four ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–69°. In the seventh O2- site, O2- is bonded to four Nd3+ and two Cu+2.17+ atoms to form distorted ONd4Cu2 octahedra that share corners with two ONd4Cu2 octahedra, corners with twelve ONd4 tetrahedra, edges with two OLiNd4Cu octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to one Li1+, four Nd3+, and one Cu+2.17+ atom to form distorted OLiNd4Cu octahedra that share corners with two OLiNd4Cu octahedra, corners with twelve ONd4 tetrahedra, edges with two ONd4Cu2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to four Nd3+ and two Cu+2.17+ atoms to form distorted ONd4Cu2 octahedra that share corners with two ONd4Cu2 octahedra, corners with twelve ONd4 tetrahedra, edges with two ONd4Cu2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded to four Nd3+ and two Cu+2.17+ atoms to form distorted ONd4Cu2 octahedra that share corners with two ONd4Cu2 octahedra, corners with twelve ONd4 tetrahedra, edges with two ONd4Cu2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eleventh O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve OLiNd4Cu octahedra, corners with four ONd4 tetrahedra, edges with two ONd4Cu2 octahedra, and edges with four ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–71°. In the twelfth O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Cu+2.17+ atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent ONd4Cu2 octahedra, corners with twelve ONd4 tetrahedra, edges with two equivalent ONd4Cu2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Th4O14 by Materials Project

Th4Ce3O14 is Fluorite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.42 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.41 Å) and six longer (2.42 Å) Th–O bond lengths. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 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 2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Th4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Th2 tetrahedra. In the third O2- site, O2- is bonded to two Th4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Th2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Th2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Zr7O16 by Materials Project

Sr2Zr7O16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.66 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.66 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.66 Å. In the fourth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.66 Å. There are seven inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two equivalent ZrO7 pentagonal bipyramids, and edges with seven ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–O bond distances ranging from 2.07–2.33 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two equivalent ZrO7 pentagonal bipyramids, and edges with seven ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–O bond distances ranging from 2.07–2.33 Å. In the third Zr4+ site, Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. All Zr–O bond lengths are 2.14 Å. In the fourth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two equivalent ZrO7 pentagonal bipyramids, and edges with seven equivalent ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–O bond distances ranging from 2.07–2.33 Å. In the fifth Zr4+ site, Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. All Zr–O bond lengths are 2.14 Å. In the sixth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two equivalent ZrO7 pentagonal bipyramids, and edges with seven ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–O bond distances ranging from 2.07–2.33 Å. In the seventh Zr4+ site, Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. All Zr–O bond lengths are 2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three equivalent Zr4+ atoms to form distorted OSrZr3 tetrahedra that share corners with ten OSrZr3 tetrahedra and edges with three equivalent OZr4 tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three equivalent Zr4+ atoms to form distorted OSrZr3 tetrahedra that share corners with ten OSrZr3 tetrahedra and edges with three equivalent OZr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗