Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Zr”

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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr5CuBi3 by Materials Project

Zr5CuBi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to two equivalent Cu and five equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing ZrCu2Bi5 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.74 Å. There are a spread of Zr–Bi bond distances ranging from 3.01–3.15 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Bi atoms. Both Zr–Zr bond lengths are 2.96 Å. All Zr–Bi bond lengths are 3.12 Å. Cu is bonded to six equivalent Zr atoms to form face-sharing CuZr6 octahedra. Bi is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5In3Ag by Materials Project

Zr5AgIn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Ag and five equivalent In atoms. Both Zr–Ag bond lengths are 2.99 Å. There are a spread of Zr–In bond distances ranging from 2.98–3.07 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Zr and six equivalent In atoms. Both Zr–Zr bond lengths are 2.99 Å. All Zr–In bond lengths are 3.18 Å. Ag is bonded to six equivalent Zr atoms to form distorted face-sharing AgZr6 octahedra. In is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZrSi3O11 by Materials Project

Na2ZrSi3O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent ZrO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.69 Å. In the second Na site, Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent ZrO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.70 Å. In the third Na site, Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent ZrO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.69 Å. In the fourth Na site, Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent ZrO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.71 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and edges with four NaO8 hexagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.13 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and edges with four NaO8 hexagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.13 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra, corners with two SiO4 tetrahedra, and edges with three NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra, corners with two SiO4 tetrahedra, and edges with two NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 22°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra, corners with two SiO4 tetrahedra, and edges with three NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Na atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na and two Si atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the eleventh O site, O is bonded in a water-like geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5ZnSn3 by Materials Project

Zr5ZnSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Sn atoms. Both Zr–Zr bond lengths are 2.95 Å. All Zr–Sn bond lengths are 3.09 Å. In the second Zr site, Zr is bonded to two equivalent Zn and five equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing ZrZn2Sn5 pentagonal bipyramids. Both Zr–Zn bond lengths are 2.77 Å. There are a spread of Zr–Sn bond distances ranging from 2.98–3.12 Å. Zn is bonded to six equivalent Zr atoms to form distorted face-sharing ZnZr6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9Pd11 by Materials Project

Zr9Pd11 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Zr–Pd bond distances ranging from 2.82–3.16 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight Pd atoms. There are a spread of Zr–Pd bond distances ranging from 2.76–2.88 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight equivalent Pd atoms. All Zr–Pd bond lengths are 2.99 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to seven Zr atoms. In the second Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Zr atoms. In the third Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCu by Materials Project

CuZr crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.68–2.99 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.71–2.88 Å. In the third Zr site, Zr is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.76–2.91 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to seven Zr and three Cu atoms. There are one shorter (2.62 Å) and two longer (2.66 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to seven Zr and three Cu atoms. Both Cu–Cu bond lengths are 2.58 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to seven Zr and two Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrPRu by Materials Project

ZrRuP crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five P atoms. There are two shorter (2.92 Å) and four longer (3.02 Å) Zr–Ru bond lengths. There are one shorter (2.69 Å) and four longer (2.73 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five P atoms. There are two shorter (2.93 Å) and four longer (3.01 Å) Zr–Ru bond lengths. There are a spread of Zr–P bond distances ranging from 2.71–2.73 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six Zr, two equivalent Ru, and four P atoms to form a mixture of distorted edge, face, and corner-sharing RuZr6P4Ru2 cuboctahedra. Both Ru–Ru bond lengths are 2.76 Å. There are two shorter (2.48 Å) and two longer (2.53 Å) Ru–P bond lengths. In the second Ru site, Ru is bonded to six Zr, two Ru, and four P atoms to form a mixture of distorted edge, face, and corner-sharing RuZr6P4Ru2 cuboctahedra. The Ru–Ru bond length is 2.76 Å. There are two shorter (2.46 Å) and two longer (2.52 Å) Ru–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six Zr and three Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to three Zr and six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Ga3Ni by Materials Project

Zr2NiGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. There are one shorter (3.02 Å) and two longer (3.09 Å) Zr–Ni bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.89–3.09 Å. In the second Zr site, Zr is bonded in a 11-coordinate geometry to three equivalent Ni and nine Ga atoms. There are two shorter (2.88 Å) and one longer (2.94 Å) Zr–Ni bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.86–3.32 Å. Ni is bonded in a 10-coordinate geometry to six Zr and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.38–2.55 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to six Zr, one Ni, and three Ga atoms. There are two shorter (2.54 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, two equivalent Ni, and two Ga atoms. The Ga–Ga bond length is 2.58 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, one Ni, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Si4 by Materials Project

Zr5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Zr+3.20+ sites. In the first Zr+3.20+ site, Zr+3.20+ is bonded to six Si4- atoms to form distorted ZrSi6 pentagonal pyramids that share corners with three equivalent ZrSi6 octahedra, corners with five equivalent ZrSi7 pentagonal bipyramids, corners with four equivalent ZrSi6 pentagonal pyramids, edges with two equivalent ZrSi7 pentagonal bipyramids, edges with four equivalent ZrSi6 pentagonal pyramids, faces with two equivalent ZrSi6 octahedra, and faces with four equivalent ZrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Zr–Si bond distances ranging from 2.65–2.80 Å. In the second Zr+3.20+ site, Zr+3.20+ is bonded to seven Si4- atoms to form distorted ZrSi7 pentagonal bipyramids that share corners with four equivalent ZrSi6 octahedra, corners with six equivalent ZrSi7 pentagonal bipyramids, corners with five equivalent ZrSi6 pentagonal pyramids, edges with three equivalent ZrSi7 pentagonal bipyramids, edges with two equivalent ZrSi6 pentagonal pyramids, faces with two equivalent ZrSi6 octahedra, faces with two equivalent ZrSi7 pentagonal bipyramids, and faces with four equivalent ZrSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Zr–Si bond distances ranging from 2.77–3.15 Å. In the third Zr+3.20+ site, Zr+3.20+ is bonded to six Si4- atoms to form ZrSi6 octahedra that share corners with four equivalent ZrSi6 octahedra, corners with eight equivalent ZrSi7 pentagonal bipyramids, corners with six equivalent ZrSi6 pentagonal pyramids, faces with four equivalent ZrSi7 pentagonal bipyramids, and faces with four equivalent ZrSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zr–Si bond distances ranging from 2.77–2.89 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Zr+3.20+ and one Si4- atom. The Si–Si bond length is 2.51 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Zr+3.20+ and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Al3 by Materials Project

Zr5Al3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and four equivalent Al atoms. Both Zr–Zr bond lengths are 2.70 Å. All Zr–Al bond lengths are 2.90 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Zr–Al bond distances ranging from 2.92–3.14 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Al atoms. Both Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded in a distorted q6 geometry to ten Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Al by Materials Project

Zr2Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Zr and six equivalent Al atoms. There are two shorter (2.98 Å) and six longer (3.20 Å) Zr–Zr bond lengths. All Zr–Al bond lengths are 3.20 Å. In the second Zr site, Zr is bonded to six equivalent Zr and five equivalent Al atoms to form a mixture of distorted face and corner-sharing ZrZr6Al5 trigonal bipyramids. There are three shorter (2.83 Å) and two longer (2.98 Å) Zr–Al bond lengths. Al is bonded in a 5-coordinate geometry to eleven Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(Zr3I7)2 by Materials Project

Cs(Zr3I7)2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Cs(Zr3I7)2 sheets oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 12-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.96–4.21 Å. There are two inequivalent Zr+2.17+ sites. In the first Zr+2.17+ site, Zr+2.17+ is bonded to five I1- atoms to form corner-sharing ZrI5 square pyramids. There are a spread of Zr–I bond distances ranging from 2.88–3.10 Å. In the second Zr+2.17+ site, Zr+2.17+ is bonded in a distorted see-saw-like geometry to four I1- atoms. All Zr–I bond lengths are 2.93 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.17+ atoms. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.17+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.17+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.17+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two Zr+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3TlF15 by Materials Project

TlZr3F15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.13–2.17 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.13–2.16 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.30 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.14–2.16 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.27 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.12–2.25 Å. In the seventh Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.01–2.06 Å. In the eighth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.14–2.17 Å. In the ninth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.08–2.18 Å. In the tenth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.13–2.16 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.08–2.19 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.07–2.18 Å. There are four inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in an octahedral geometry to six F1- atoms. All Tl–F bond lengths are 2.19 Å. In the second Tl3+ site, Tl3+ is bonded in an octahedral geometry to six F1- atoms. All Tl–F bond lengths are 2.19 Å. In the third Tl3+ site, Tl3+ is bonded in an octahedral geometry to six F1- atoms. There are two shorter (2.18 Å) and four longer (2.19 Å) Tl–F bond lengths. In the fourth Tl3+ site, Tl3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.24–2.32 Å. There are sixty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the seventeenth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-seventh F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the twenty-eighth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Tl3+ atom. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirty-third F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the thirty-fourth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the thirty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fortieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the forty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-fourth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the forty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the forty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fiftieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-fourth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the fifty-fifth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the fifty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifty-ninth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Tl3+ atom. In the sixtieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Zr3O12 by Materials Project

Zr3Yb4O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.26–2.53 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.53 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share a cornercorner with one ZrO7 pentagonal bipyramid and an edgeedge with one YbO7 hexagonal pyramid. There are a spread of Yb–O bond distances ranging from 2.21–2.30 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.58 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.60 Å. In the sixth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one ZrO6 octahedra, and edges with two ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Yb–O bond distances ranging from 2.32–2.45 Å. In the seventh Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.59 Å. In the eighth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.61 Å. In the ninth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one ZrO6 octahedra, and edges with two ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Yb–O bond distances ranging from 2.32–2.45 Å. In the tenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 hexagonal pyramids that share a cornercorner with one ZrO6 octahedra, an edgeedge with one YbO6 octahedra, and edges with two equivalent ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Yb–O bond distances ranging from 2.29–2.47 Å. In the eleventh Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.60 Å. In the twelfth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.54 Å. In the thirteenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.76 Å. In the fourteenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.60 Å. In the fifteenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, and edges with two ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Yb–O bond distances ranging from 2.28–2.49 Å. In the sixteenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.45 Å. There are twelve 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, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–O bond distances ranging from 2.09–2.26 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one YbO7 pentagonal bipyramid, and edges with two ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.15 Å. In the third Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–O bond distances ranging from 2.08–2.26 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one YbO7 hexagonal pyramid, a cornercorner with one YbO7 pentagonal bipyramid, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one YbO7 pentagonal bipyramid, and edges with two ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.15 Å. In the fifth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zr–O bond distances ranging from 2.11–2.25 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.33 Å. In the seventh Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zr–O bond distances ranging from 2.11–2.24 Å. In the eighth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Zr–O bond distances ranging from 2.09–2.25 Å. In the ninth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one YbO7 pentagonal bipyramid, and edges with two ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.01–2.20 Å. In the tenth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one YbO6 octahedra, edges with two equivalent YbO7 hexagonal pyramids, an edgeedge with one ZrO6 octahedra, and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Zr–O bond distances ranging from 2.11–2.24 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.40 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.26 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Zr2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Zr4+ atoms. In the third O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Zr4+ atoms. In the sixth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form distorted OYb2Zr2 tetrahedra that share corners with ten OYb3Zr tetrahedra and edges with two OYb2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with six OYb3Zr tetrahedra and edges with four OYb2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Zr4+ atoms. In the ninth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with ten OYb3Zr tetrahedra and edges with three OYb2Zr2 tetrahedra. In the tenth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form distorted OYb2Zr2 tetrahedra that share corners with nine OYb3Zr tetrahedra and edges with three OYb2Zr2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with seven OYb3Zr tetrahedra and edges with five OYb2Zr2 tetrahedra. In the thirteenth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OYb3Zr tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Zr4+ atoms. In the fifteenth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OYb2Zr2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and three Zr4+ atoms. In the seventeenth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OYb3Zr tetrahedra. In the eighteenth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Zr2 tetrahedra. In the nineteenth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OYb3Zr tetrahedra. In the twentieth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OYb3Zr tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Zr4+ atoms. In the twenty-second O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OYb2Zr2 tetrahedra. In the twenty-third O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OYb3Zr tetrahedra. In the twenty-fourth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OYb3Zr tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form distorted OYb2Zr2 tetrahedra that share corners with six OYb3Zr tetrahedra and edges with four OYb2Zr2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OYb2Zr2 tetrahedra. In the twenty-seventh O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2In5Ni by Materials Project

Zr2NiIn5 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 1-coordinate geometry to one Ni and ten In atoms. The Zr–Ni bond length is 2.70 Å. There are a spread of Zr–In bond distances ranging from 3.11–3.18 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Ni and ten In atoms. Both Zr–Ni bond lengths are 2.85 Å. There are a spread of Zr–In bond distances ranging from 3.09–3.25 Å. Ni is bonded in a 9-coordinate geometry to three Zr and six In atoms. There are two shorter (2.60 Å) and four longer (2.73 Å) Ni–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four Zr, one Ni, and four In atoms. There are a spread of In–In bond distances ranging from 3.01–3.10 Å. In the second In site, In is bonded in a 11-coordinate geometry to four Zr, two equivalent Ni, and five In atoms. The In–In bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3O by Materials Project

Zr3O is Upper Bainite-like structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both Zr–O bond lengths are 2.28 Å. In the second Zr site, Zr is bonded in a distorted bent 120 degrees geometry to two O atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) Zr–O bond lengths. In the third Zr site, Zr is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both Zr–O bond lengths are 2.28 Å. There are two inequivalent O sites. In the first O site, O is bonded to six Zr atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. In the second O site, O is bonded to six Zr atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 47°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Zr7CI18 by Materials Project

Cs2Zr7I18C crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with three equivalent ZrI6 octahedra and edges with three equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cs–I bond distances ranging from 4.15–4.33 Å. There are two inequivalent Zr+2.86+ sites. In the first Zr+2.86+ site, Zr+2.86+ is bonded in a 1-coordinate geometry to one C4- and five I1- atoms. The Zr–C bond length is 2.29 Å. There are a spread of Zr–I bond distances ranging from 2.91–3.47 Å. In the second Zr+2.86+ site, Zr+2.86+ is bonded to six equivalent I1- atoms to form ZrI6 octahedra that share corners with six equivalent CsI12 cuboctahedra. All Zr–I bond lengths are 2.90 Å. C4- is bonded in an octahedral geometry to six equivalent Zr+2.86+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Zr+2.86+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.86+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Cs1+ and two Zr+2.86+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2HBr2 by Materials Project

Zr2HBr2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Zr2HBr2 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to one H and three Br atoms. The Zr–H bond length is 2.20 Å. There are one shorter (2.74 Å) and two longer (2.81 Å) Zr–Br bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent H and three Br atoms. There are two shorter (2.09 Å) and one longer (2.10 Å) Zr–H bond lengths. There are one shorter (2.74 Å) and two longer (2.75 Å) Zr–Br bond lengths. H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to three Zr atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three Zr atoms.

36 MATERIALS SCIENCE↗