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At least 865 records · Page 48
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DOE OSTI2020

Materials Data on HoLuAg2 by Materials Project

LuHoAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Lu–Ag bond lengths are 3.10 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Ho–Ag bond lengths are 3.10 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoHfRu2 by Materials Project

HoHfRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ho–Ru bond lengths are 2.87 Å. Hf is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Hf–Ru bond lengths are 2.87 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2PmGa by Materials Project

Li2PmGa 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 four equivalent Pm and four equivalent Ga atoms. All Li–Pm bond lengths are 2.91 Å. All Li–Ga bond lengths are 2.91 Å. Pm is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent Ga atoms. All Pm–Ga bond lengths are 3.37 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Li and six equivalent Pm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScGeRh2 by Materials Project

ScRh2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Rh and six equivalent Ge atoms. All Sc–Rh bond lengths are 2.71 Å. All Sc–Ge bond lengths are 3.13 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Ge atoms. All Rh–Ge bond lengths are 2.71 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Sc and eight equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSc2Al by Materials Project

MgSc2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. All Mg–Sc bond lengths are 3.00 Å. Sc is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Sc–Al bond lengths are 3.00 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmLuHg2 by Materials Project

LuSmHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Lu–Hg bond lengths are 3.23 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Sm–Hg bond lengths are 3.23 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCaHg2 by Materials Project

SrCaHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Sr–Hg bond lengths are 3.40 Å. Ca is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ca–Hg bond lengths are 3.40 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrYTl2 by Materials Project

PrYTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pr–Tl bond lengths are 3.35 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Y–Tl bond lengths are 3.35 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2AgAu by Materials Project

Ca2AuAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Ag atoms. All Ca–Au bond lengths are 3.18 Å. All Ca–Ag bond lengths are 3.18 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce8U2O21 by Materials Project

U2Ce8O21 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a distorted body-centered cubic geometry to ten O2- atoms. There are eight shorter (2.34 Å) and two longer (2.72 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded in a distorted body-centered cubic geometry to ten O2- atoms. There are eight shorter (2.34 Å) and two longer (2.72 Å) U–O bond lengths. There are three inequivalent Ce+3.75+ sites. In the first Ce+3.75+ site, Ce+3.75+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.63 Å. In the second Ce+3.75+ site, Ce+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.36 Å. In the third Ce+3.75+ site, Ce+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.34 Å) Ce–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.75+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ce+3.75+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to two U6+, two Ce+3.75+, and one O2- atom to form OCe2U2O tetrahedra that share corners with fourteen OCe4 tetrahedra, edges with six OCe2U2O tetrahedra, and faces with three equivalent OCe2U2O tetrahedra. The O–O bond length is 2.42 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four U6+, two equivalent Ce+3.75+, and eight equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Zr8O19 by Materials Project

Ho2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.10–2.32 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 2.14–2.31 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 2.15–2.30 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 2.17–2.29 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 2.19–2.26 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OHo2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OHo2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Zr4+ atoms to form OHo2Zr2 tetrahedra that share corners with fourteen OZr4 tetrahedra and edges with five OHo2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eleventh 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 Nd16Zr16O49 by Materials Project

Nd16Zr16O49 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Nd sites. In the first Nd site, Nd is bonded to six O atoms to form distorted NdO6 octahedra that share corners with two NdO7 hexagonal pyramids, a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, a cornercorner with one ZrO4 tetrahedra, an edgeedge with one NdO7 hexagonal pyramid, and edges with two ZrO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Nd–O bond distances ranging from 2.31–2.59 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.61 Å. In the third Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO4 tetrahedra, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one NdO6 octahedra, and edges with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Nd–O bond distances ranging from 2.33–2.69 Å. In the fourth Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.79 Å. In the fifth Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO4 tetrahedra, edges with two equivalent NdO7 hexagonal pyramids, an edgeedge with one NdO6 octahedra, edges with two equivalent ZrO6 octahedra, and an edgeedge with one ZrO5 square pyramid. The corner-sharing octahedral tilt angles are 72°. There are a spread of Nd–O bond distances ranging from 2.33–2.64 Å. In the sixth Nd site, Nd is bonded to six O atoms to form distorted NdO6 octahedra that share corners with two NdO7 hexagonal pyramids, corners with two ZrO5 square pyramids, edges with two NdO7 hexagonal pyramids, and edges with two ZrO5 square pyramids. There are a spread of Nd–O bond distances ranging from 2.33–2.63 Å. In the seventh Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO4 tetrahedra, edges with two equivalent NdO7 hexagonal pyramids, an edgeedge with one NdO6 octahedra, edges with two equivalent ZrO6 octahedra, and an edgeedge with one ZrO5 square pyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Nd–O bond distances ranging from 2.32–2.68 Å. In the eighth Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.81 Å. In the ninth Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO5 square pyramid, edges with three NdO7 hexagonal pyramids, edges with two equivalent ZrO6 octahedra, an edgeedge with one ZrO5 square pyramid, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Nd–O bond distances ranging from 2.34–2.61 Å. In the tenth Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO5 square pyramid, a cornercorner with one ZrO5 trigonal bipyramid, edges with three NdO7 hexagonal pyramids, edges with two equivalent ZrO6 octahedra, an edgeedge with one ZrO5 square pyramid, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Nd–O bond distances ranging from 2.33–2.59 Å. In the eleventh Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO5 square pyramid, edges with three NdO7 hexagonal pyramids, edges with three ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Nd–O bond distances ranging from 2.32–2.65 Å. In the twelfth Nd site, Nd is bonded to six O atoms to form distorted NdO6 octahedra that share corners with two NdO7 hexagonal pyramids, corners with two ZrO5 square pyramids, a cornercorner with one ZrO5 trigonal bipyramid, edges with two NdO7 hexagonal pyramids, and edges with two ZrO5 square pyramids. There are a spread of Nd–O bond distances ranging from 2.31–2.58 Å. In the thirteenth Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.74 Å. In the fourteenth Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO5 square pyramid, edges with two NdO7 hexagonal pyramids, an edgeedge with one NdO6 octahedra, edges with two equivalent ZrO6 octahedra, and an edgeedge with one ZrO5 square pyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Nd–O bond distances ranging from 2.31–2.62 Å. In the fifteenth Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO5 square pyramid, edges with two NdO7 hexagonal pyramids, an edgeedge with one NdO6 octahedra, edges with two ZrO6 octahedra, an edgeedge with one ZrO5 square pyramid, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Nd–O bond distances ranging from 2.31–2.65 Å. In the sixteenth Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.80 Å. There are sixteen inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share a cornercorner with one NdO7 hexagonal pyramid, corners with two ZrO6 octahedra, corners with two equivalent ZrO4 tetrahedra, an edgeedge with one NdO6 octahedra, and edges with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Zr–O bond distances ranging from 2.13–2.38 Å. In the second Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share a cornercorner with one NdO7 hexagonal pyramid, corners with two ZrO6 octahedra, corners with two equivalent ZrO4 tetrahedra, an edgeedge with one NdO7 hexagonal pyramid, and edges with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Zr–O bond distances ranging from 2.12–2.25 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two ZrO6 octahedra, corners with two ZrO5 square pyramids, a cornercorner with one ZrO4 tetrahedra, and edges with four NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Zr–O bond distances ranging from 2.09–2.24 Å. In the fourth Zr site, Zr is bonded to five O atoms to form distorted ZrO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with two ZrO6 octahedra, corners with two equivalent ZrO5 square pyramids, an edgeedge with one NdO7 hexagonal pyramid, and an edgeedge with one NdO6 octahedra. The corner-sharing octahedra tilt angles range from 48–72°. There are a spread of Zr–O bond distances ranging from 2.09–2.25 Å. In the fifth Zr site, Zr is bonded to four O atoms to form ZrO4 tetrahedra that share corners with three NdO7 hexagonal pyramids, a cornercorner with one NdO6 octahedra, and corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–72°. There are a spread of Zr–O bond distances ranging from 2.02–2.09 Å. In the sixth Zr site, Zr is bonded to five O atoms to form distorted ZrO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with two ZrO6 octahedra, corners with two equivalent ZrO5 square pyramids, an edgeedge with one NdO7 hexagonal pyramid, and an edgeedge with one NdO6 octahedra. The corner-sharing octahedra tilt angles range from 49–74°. There are a spread of Zr–O bond distances ranging from 2.11–2.27 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with three ZrO5 square pyramids, a cornercorner with one ZrO5 trigonal bipyramid, and edges with four NdO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Zr–O bond distances ranging from 2.10–2.25 Å. In the eighth Zr site, Zr is bonded to five O atoms to form distorted ZrO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, a cornercorner with one ZrO5 trigonal bipyramid, and edges with two NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Zr–O bond distances ranging from 2.07–2.19 Å. In the ninth Zr site, Zr is bonded in a see-saw-like geometry to four O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.16 Å. In the tenth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with three ZrO5 square pyramids, corners with two equivalent ZrO5 trigonal bipyramids, and edges with four NdO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Zr–O bond distances ranging from 2.09–2.23 Å. In the eleventh Zr site, Zr is bonded to five O atoms to form ZrO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with two ZrO6 octahedra, corners with two ZrO5 square pyramids, a cornercorner with one ZrO5 trigonal bipyramid, an edgeedge with one NdO7 hexagonal pyramid, and an edgeedge with one NdO6 octahedra. The corner-sharing octahedra tilt angles range from 48–73°. There are a spread of Zr–O bond distances ranging from 2.09–2.25 Å. In the twelfth Zr site, Zr is bonded to five O atoms to form distorted ZrO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, an edgeedge with one NdO7 hexagonal pyramid, and an edgeedge with one NdO6 octahedra. The corner-sharing octahedra tilt angles range from 42–73°. There are a spread of Zr–O bond distances ranging from 2.09–2.30 Å. In the thirteenth Zr site, Zr is bonded to five O atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, corners with two ZrO5 square pyramids, and edges with four NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. In the fourteenth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with three ZrO5 square pyramids, and edges with four NdO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Zr–O bond distances ranging from 2.10–2.24 Å. In the fifteenth Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 oc

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li13(Mn3As4)2 by Materials Project

Li13(Mn3As4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Li sites. In the first Li site, Li is bonded to three Li and four As atoms to form distorted LiLi3As4 tetrahedra that share corners with four equivalent LiLi2As4 tetrahedra, edges with two equivalent LiLi2As4 tetrahedra, and faces with two equivalent LiLi3As4 tetrahedra. All Li–Li bond lengths are 2.64 Å. There are a spread of Li–As bond distances ranging from 2.52–2.71 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to one Li and four As atoms. The Li–Li bond length is 2.69 Å. There are a spread of Li–As bond distances ranging from 2.59–2.76 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to one Li and four As atoms. The Li–Li bond length is 2.78 Å. There are a spread of Li–As bond distances ranging from 2.59–2.74 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to six Li, two Mn, and six As atoms. There are a spread of Li–Li bond distances ranging from 2.64–2.79 Å. Both Li–Mn bond lengths are 2.74 Å. There are a spread of Li–As bond distances ranging from 2.92–3.10 Å. In the fifth Li site, Li is bonded to two Li and four As atoms to form distorted LiLi2As4 tetrahedra that share corners with four equivalent LiLi3As4 tetrahedra, edges with three LiLi3As4 tetrahedra, and a faceface with one LiLi2As4 tetrahedra. There are one shorter (2.77 Å) and one longer (2.78 Å) Li–Li bond lengths. There are a spread of Li–As bond distances ranging from 2.57–2.76 Å. In the sixth Li site, Li is bonded in a 4-coordinate geometry to one Li and four As atoms. There are a spread of Li–As bond distances ranging from 2.59–2.75 Å. In the seventh Li site, Li is bonded in a 4-coordinate geometry to two Li and four As atoms. The Li–Li bond length is 2.69 Å. There are a spread of Li–As bond distances ranging from 2.56–2.79 Å. In the eighth Li site, Li is bonded in a 4-coordinate geometry to one Li and four As atoms. The Li–Li bond length is 2.69 Å. There are a spread of Li–As bond distances ranging from 2.59–2.77 Å. In the ninth Li site, Li is bonded to three Li and four As atoms to form distorted LiLi3As4 tetrahedra that share corners with four equivalent LiLi2As4 tetrahedra, edges with two equivalent LiLi2As4 tetrahedra, and faces with two equivalent LiLi3As4 tetrahedra. Both Li–Li bond lengths are 2.64 Å. There are a spread of Li–As bond distances ranging from 2.53–2.70 Å. In the tenth Li site, Li is bonded in a 4-coordinate geometry to six Li, two Mn, and six As atoms. There are one shorter (2.69 Å) and one longer (2.78 Å) Li–Li bond lengths. Both Li–Mn bond lengths are 2.73 Å. There are a spread of Li–As bond distances ranging from 2.93–3.15 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to six Li, two Mn, and six As atoms. The Li–Li bond length is 2.76 Å. Both Li–Mn bond lengths are 2.74 Å. There are a spread of Li–As bond distances ranging from 2.92–3.11 Å. In the twelfth Li site, Li is bonded in a 4-coordinate geometry to two Li and four As atoms. There are a spread of Li–As bond distances ranging from 2.56–2.78 Å. In the thirteenth Li site, Li is bonded to two Li and four As atoms to form distorted LiLi2As4 tetrahedra that share corners with four equivalent LiLi3As4 tetrahedra, edges with three LiLi3As4 tetrahedra, and a faceface with one LiLi2As4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.57–2.76 Å. There are six inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to one Li and four As atoms. There are a spread of Mn–As bond distances ranging from 2.55–2.64 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two Li and four As atoms. There are a spread of Mn–As bond distances ranging from 2.51–2.63 Å. In the third Mn site, Mn is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Mn–As bond distances ranging from 2.57–2.60 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to one Li and four As atoms. There are a spread of Mn–As bond distances ranging from 2.55–2.66 Å. In the fifth Mn site, Mn is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Mn–As bond distances ranging from 2.57–2.61 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to two Li and four As atoms. There are a spread of Mn–As bond distances ranging from 2.51–2.64 Å. There are eight inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to nine Li and two Mn atoms. In the second As site, As is bonded in a distorted body-centered cubic geometry to five Li and four Mn atoms. In the third As site, As is bonded in a distorted body-centered cubic geometry to five Li and four Mn atoms. In the fourth As site, As is bonded in a 8-coordinate geometry to nine Li and two Mn atoms. In the fifth As site, As is bonded in a 8-coordinate geometry to eight Li and two Mn atoms. In the sixth As site, As is bonded in a distorted body-centered cubic geometry to six Li and four Mn atoms. In the seventh As site, As is bonded in a 12-coordinate geometry to ten Li and two Mn atoms. In the eighth As site, As is bonded in a distorted body-centered cubic geometry to six Li and four Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Zr8O19 by Materials Project

Dy2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.11–2.33 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 2.14–2.31 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 2.15–2.31 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 2.17–2.29 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 2.19–2.26 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six ODy2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing ODy2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Zr4+ atoms to form ODy2Zr2 tetrahedra that share corners with fourteen OZr4 tetrahedra and edges with five ODy2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to four equivalent Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eleventh 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 Li9CrN5 by Materials Project

Li9CrN5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three equivalent CrN4 tetrahedra, corners with thirteen LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.96–2.34 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.96–2.18 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent CrN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.12–2.35 Å. In the fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra, corners with fourteen LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.98–2.34 Å. In the sixth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.13 Å. In the seventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.97–2.19 Å. In the ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.20 Å. Cr6+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.76–1.81 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the second N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Cr6+ atom. In the third N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Cr6+ atom. In the fourth N3- site, N3- is bonded in a 8-coordinate geometry to seven Li1+ and one Cr6+ atom. In the fifth N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Cr6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZr5O12 by Materials Project

YZr5O12 is Fluorite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.27–2.40 Å. There are three inequivalent Zr sites. In the first 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 2.14–2.40 Å. In the second 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 2.15–2.38 Å. In the third 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 2.13–2.37 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the second O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the third O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the fourth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the fifth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the sixth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Th8O19 by Materials Project

Th8Sm2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.45 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.42 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.40 Å. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.40 Å. Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.48 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OSm2Th2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form OSm2Th2 tetrahedra that share corners with twelve OSm4 tetrahedra and edges with six OSm2Th2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form OSm2Th2 tetrahedra that share corners with fourteen OSm2Th2 tetrahedra and edges with five OTh4 tetrahedra. In the seventh O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the eighth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the tenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Zr8O19 by Materials Project

Tb2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.11–2.33 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 2.14–2.31 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 2.17–2.29 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 2.20–2.26 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 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. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-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 OTb2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OTb2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to four equivalent Tb3+ atoms to form OTb4 tetrahedra that share corners with sixteen OTb4 tetrahedra and edges with two equivalent OTb2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Zr4+ atoms to form OTb2Zr2 tetrahedra that share corners with fourteen OTb4 tetrahedra and edges with five OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗