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 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr6Al7Cu16H9 by Materials Project

Zr6Cu16Al7H9 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Cu and five H atoms. All Zr–Cu bond lengths are 2.99 Å. There are four shorter (2.06 Å) and one longer (2.42 Å) Zr–H bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted single-bond geometry to three equivalent Cu, three equivalent Al, and one H atom. All Cu–Cu bond lengths are 2.66 Å. All Cu–Al bond lengths are 2.48 Å. The Cu–H bond length is 1.71 Å. In the second Cu site, Cu is bonded in a 1-coordinate geometry to three equivalent Zr, six Cu, and four Al atoms. All Cu–Cu bond lengths are 2.89 Å. There are one shorter (2.50 Å) and three longer (2.66 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Cu atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. There are two inequivalent H sites. In the first H site, H is bonded to six equivalent Zr atoms to form face-sharing HZr6 octahedra. In the second H site, H is bonded to three equivalent Zr and one Cu atom to form HZr3Cu tetrahedra that share corners with three equivalent HZr3Cu tetrahedra, edges with three equivalent HZr3Cu tetrahedra, and a faceface with one HZr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrZr3F15 by Materials Project

PrZr3F15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pr–F bond distances ranging from 2.35–2.44 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pr–F bond distances ranging from 2.36–2.41 Å. There are six 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 2.05–2.46 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 2.04–2.38 Å. In the third Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.08 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 2.03–2.35 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 2.05–2.36 Å. In the sixth Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.01–2.08 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to one Pr3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to one Pr3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. 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 one Pr3+ and one Zr4+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the fifteenth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the seventeenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. 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 distorted single-bond geometry to two Zr4+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ 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 distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-fifth F1- site, F1- is bonded in a linear geometry to one Pr3+ and one Zr4+ atom. In the twenty-sixth F1- site, F1- is bonded in a linear geometry to one Pr3+ and one Zr4+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdZr3F15 by Materials Project

GdZr3F15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Gd–F bond distances ranging from 2.29–2.38 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Gd–F bond distances ranging from 2.29–2.35 Å. There are six 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 2.06–2.37 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 2.05–2.32 Å. In the third Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.07 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 2.04–2.32 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 2.06–2.31 Å. In the sixth Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.06 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. 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 one Gd3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ 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 one Gd3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to one Gd3+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. 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 one Gd3+ and one Zr4+ atom. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ 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 Gd3+ and one Zr4+ atom. In the nineteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twentieth F1- site, F1- is bonded in a distorted 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 distorted bent 150 degrees geometry to two Zr4+ atoms. 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 one Gd3+ and one Zr4+ atom. 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 one Gd3+ and one Zr4+ atom. In the twenty-eighth F1- site, F1- is bonded in a linear geometry to one Gd3+ and one Zr4+ atom. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbZr3F15 by Materials Project

YbZr3F15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.29–2.33 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.28–2.32 Å. There are six 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 2.04–2.31 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 2.03–2.26 Å. In the third Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 1.99–2.10 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 2.01–2.29 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 2.03–2.24 Å. In the sixth Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 1.98–2.09 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. 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 one Yb3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Yb3+ and one Zr4+ 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 one Yb3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Yb3+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to one Yb3+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Yb3+ and one Zr4+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Yb3+ and one Zr4+ atom. 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 one Yb3+ and one Zr4+ atom. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Yb3+ and one Zr4+ atom. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Yb3+ and one Zr4+ 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 Yb3+ and one Zr4+ 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 distorted 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 distorted bent 150 degrees geometry to two Zr4+ atoms. 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 one Yb3+ and one Zr4+ atom. 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 one Yb3+ and one Zr4+ atom. In the twenty-eighth F1- site, F1- is bonded in a linear geometry to one Yb3+ and one Zr4+ atom. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Yb3+ and one Zr4+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Yb3+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuZr3F15 by Materials Project

LuZr3F15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.20–2.30 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.20–2.28 Å. There are six 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 2.08–2.28 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 2.07–2.27 Å. In the third Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.06 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 2.06–2.28 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 2.07–2.27 Å. In the sixth Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.05 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. 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 one Lu3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ 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 one Lu3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to one Lu3+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. 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 one Lu3+ and one Zr4+ atom. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ 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 Lu3+ and one Zr4+ 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 distorted 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 distorted bent 150 degrees geometry to two Zr4+ atoms. 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 one Lu3+ and one Zr4+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted 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 one Lu3+ and one Zr4+ atom. In the twenty-eighth F1- site, F1- is bonded in a linear geometry to one Lu3+ and one Zr4+ atom. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZr5Si5PO24 by Materials Project

YZr5Si5PO24 is Zircon-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share corners with four SiO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.27–2.39 Å. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.24 Å) and four longer (2.27 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate 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 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.28 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.18 Å) and four longer (2.29 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.29 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.29 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form distorted SiO4 tetrahedra that share corners with four equivalent YO8 hexagonal bipyramids. All Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO8 hexagonal bipyramids. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. In the sixth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.64 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with two equivalent YO8 hexagonal bipyramids. All P–O bond lengths are 1.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Zr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAlPt by Materials Project

ZrPtAl crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Zr is bonded in a 5-coordinate geometry to five Pt and six equivalent Al atoms. There are a spread of Zr–Pt bond distances ranging from 2.82–2.89 Å. There are a spread of Zr–Al bond distances ranging from 3.04–3.18 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Al atoms. All Pt–Al bond lengths are 2.70 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Al atoms. All Pt–Al bond lengths are 2.60 Å. Al is bonded in a 4-coordinate geometry to six equivalent Zr and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAlNi by Materials Project

ZrNiAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Ni and six equivalent Al atoms. There are four shorter (2.73 Å) and one longer (2.81 Å) Zr–Ni bond lengths. There are two shorter (2.95 Å) and four longer (3.02 Å) Zr–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Al atoms. All Ni–Al bond lengths are 2.46 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Al atoms. All Ni–Al bond lengths are 2.64 Å. Al is bonded in a 4-coordinate geometry to six equivalent Zr and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Cu by Materials Project

Zr3Cu is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Cu atoms to form distorted ZrZr8Cu4 cuboctahedra that share corners with twelve equivalent ZrZr8Cu4 cuboctahedra, edges with eight equivalent CuZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Cu4 cuboctahedra, faces with four equivalent CuZr12 cuboctahedra, and faces with fourteen equivalent ZrZr8Cu4 cuboctahedra. All Zr–Zr bond lengths are 3.05 Å. All Zr–Cu bond lengths are 3.05 Å. Cu is bonded to twelve equivalent Zr atoms to form CuZr12 cuboctahedra that share corners with twelve equivalent CuZr12 cuboctahedra, edges with twenty-four equivalent ZrZr8Cu4 cuboctahedra, faces with six equivalent CuZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGaPt by Materials Project

PtGaZr crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Pt and six equivalent Ga atoms. There are a spread of Zr–Pt bond distances ranging from 2.81–2.89 Å. There are a spread of Zr–Ga bond distances ranging from 3.01–3.17 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Ga atoms. All Pt–Ga bond lengths are 2.68 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Ga atoms. All Pt–Ga bond lengths are 2.63 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Zr and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSnIr by Materials Project

IrZrSn crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are a spread of Zr–Ir bond distances ranging from 2.87–3.03 Å. There are a spread of Zr–Sn bond distances ranging from 3.09–3.26 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.73 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.75 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Zr and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Ni16Ge7 by Materials Project

Zr6Ni16Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to eight Ni and four equivalent Ge atoms. There are four shorter (2.83 Å) and four longer (2.84 Å) Zr–Ni bond lengths. All Zr–Ge bond lengths are 2.97 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to three equivalent Zr, six Ni, and four Ge atoms. There are three shorter (2.62 Å) and three longer (2.77 Å) Ni–Ni bond lengths. There are one shorter (2.40 Å) and three longer (2.58 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Zr, six Ni, and three equivalent Ge atoms. All Ni–Ni bond lengths are 2.68 Å. All Ni–Ge bond lengths are 2.39 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. In the second Ge site, Ge is bonded to four equivalent Zr and eight Ni atoms to form a mixture of corner and face-sharing GeZr4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Co16Ge7 by Materials Project

Zr6Co16Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to eight Co and four equivalent Ge atoms. There are four shorter (2.81 Å) and four longer (2.82 Å) Zr–Co bond lengths. All Zr–Ge bond lengths are 2.94 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 7-coordinate geometry to three equivalent Zr, six Co, and four Ge atoms. There are three shorter (2.55 Å) and three longer (2.80 Å) Co–Co bond lengths. There are one shorter (2.42 Å) and three longer (2.54 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Zr, six Co, and three equivalent Ge atoms. All Co–Co bond lengths are 2.62 Å. All Co–Ge bond lengths are 2.36 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Co atoms. In the second Ge site, Ge is bonded to four equivalent Zr and eight Co atoms to form a mixture of corner and face-sharing GeZr4Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Sc4O12 by Materials Project

Sc4Zr3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.71 Å. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.11–2.69 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.67 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.23 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.70 Å. In the sixth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.25 Å. In the seventh Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.64 Å. In the eighth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.29 Å. There are six inequivalent Zr4+ sites. In the first 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 2.08–2.60 Å. In the second Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.15 Å. In the third 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 2.10–2.57 Å. In the fourth 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 2.09–2.58 Å. In the fifth 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 2.10–2.60 Å. In the sixth Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.16 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Zr4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and three Zr4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr2Sc2 tetrahedra. In the eighth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form distorted OZrSc3 tetrahedra that share corners with six OZr2Sc2 tetrahedra and edges with three OZrSc3 tetrahedra. In the ninth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with six OZrSc3 tetrahedra and edges with three OZr2Sc2 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Zr4+ atoms. In the eleventh O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the thirteenth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the fourteenth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form distorted OZrSc3 tetrahedra that share corners with six OZrSc3 tetrahedra and edges with three OZr2Sc2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the sixteenth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with six OZr2Sc2 tetrahedra and edges with three OZrSc3 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr2Sc2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the twenty-first O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two Zr4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Zr2O7 by Materials Project

Gd2Zr2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.24–2.61 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.11–2.68 Å. In the third Gd3+ site, Gd3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.79 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.19–2.77 Å. In the fifth Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.70 Å. In the sixth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.23–2.82 Å. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four O2- atoms to form corner-sharing ZrO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.84–2.09 Å. In the second Zr4+ site, Zr4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zr–O bond distances ranging from 1.90–2.23 Å. In the third Zr4+ site, Zr4+ is bonded to five O2- atoms to form distorted ZrO5 square pyramids that share corners with two equivalent ZrO4 tetrahedra and a cornercorner with one ZrO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 1.88–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to five O2- atoms to form distorted ZrO5 square pyramids that share corners with two equivalent ZrO6 octahedra and a cornercorner with one ZrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Zr–O bond distances ranging from 1.95–2.19 Å. In the fifth Zr4+ site, Zr4+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two ZrO5 square pyramids, and a cornercorner with one ZrO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zr–O bond distances ranging from 1.95–2.23 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. There are a spread of Zr–O bond distances ranging from 2.00–2.38 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Gd3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two Zr4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Zr4+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Gd3+ and one Zr4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Zr4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Zr4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Zr4+ atoms. In the thirteenth O2- site, O2- is bonded to two Gd3+ and two Zr4+ atoms to form distorted OGd2Zr2 trigonal pyramids that share corners with two equivalent OGd4 tetrahedra and an edgeedge with one OGd2Zr2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Gd3+ and two Zr4+ atoms to form distorted OGd2Zr2 tetrahedra that share an edgeedge with one OGd4 tetrahedra and an edgeedge with one OGd2Zr2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Gd3+ and two Zr4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and two Zr4+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Gd3+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Gd3+ and one Zr4+ atom. In the nineteenth O2- site, O2- is bonded in a water-like geometry to one Gd3+ and one Zr4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Gd3+ and one Zr4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZr2SN2Cl by Materials Project

NaZr2N2SCl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to three equivalent S2- and three equivalent Cl1- atoms to form edge-sharing NaS3Cl3 octahedra. There are a spread of Na–S bond distances ranging from 2.81–2.87 Å. There are a spread of Na–Cl bond distances ranging from 2.74–2.82 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to four N3-, two equivalent S2-, and one Cl1- atom. There are a spread of Zr–N bond distances ranging from 2.17–2.20 Å. There are one shorter (2.72 Å) and one longer (2.77 Å) Zr–S bond lengths. The Zr–Cl bond length is 2.97 Å. In the second Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to four N3-, one S2-, and two equivalent Cl1- atoms. There are a spread of Zr–N bond distances ranging from 2.13–2.18 Å. The Zr–S bond length is 2.73 Å. There are one shorter (2.91 Å) and one longer (3.01 Å) Zr–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four equivalent SNa3Zr3 octahedra, corners with six NZr4 tetrahedra, an edgeedge with one SNa3Zr3 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–50°. In the second N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share corners with two equivalent SNa3Zr3 octahedra, corners with six NZr4 tetrahedra, edges with two equivalent SNa3Zr3 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–49°. S2- is bonded to three equivalent Na1+ and three Zr4+ atoms to form distorted SNa3Zr3 octahedra that share corners with two equivalent SNa3Zr3 octahedra, corners with six NZr4 tetrahedra, edges with three equivalent SNa3Zr3 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. Cl1- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3MgZr(PO4)3 by Materials Project

Na3MgZr(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.65 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.01 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.65 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–3.03 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.66 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.67 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.92 Å. In the ninth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.67 Å. In the tenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.05 Å. In the eleventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–3.04 Å. In the twelfth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.69 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.99 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.68 Å. In the fifteenth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.73 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.87 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–3.05 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.07 Å. There are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.24 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.18 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.22 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.23 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.15 Å. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.15 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.16 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.15 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.18 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.18 Å. There are eighteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–39°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–41°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–43°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–40°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–39°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–41°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventeenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eighteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. There are seventy-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to three Na1+, one Mg2+, and one P5+ atom to form a mixture of distorted edge, corner, and face-sharing ONa3MgP trigonal bipyramids. In the t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Zn3C by Materials Project

Zr3Zn3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a distorted bent 150 degrees geometry to six Zn and two equivalent C atoms. There are a spread of Zr–Zn bond distances ranging from 2.95–3.16 Å. Both Zr–C bond lengths are 2.31 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Zr and six Zn atoms to form distorted ZnZr6Zn6 cuboctahedra that share corners with nine ZnZr6Zn6 cuboctahedra, corners with three equivalent CZr6 octahedra, faces with thirteen ZnZr6Zn6 cuboctahedra, and faces with three equivalent CZr6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.64 Å) and three longer (2.80 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Zr and six equivalent Zn atoms to form ZnZr6Zn6 cuboctahedra that share corners with six equivalent ZnZr6Zn6 cuboctahedra, edges with six equivalent CZr6 octahedra, and faces with fourteen ZnZr6Zn6 cuboctahedra. C is bonded to six equivalent Zr atoms to form CZr6 octahedra that share corners with six equivalent ZnZr6Zn6 cuboctahedra, corners with six equivalent CZr6 octahedra, edges with six equivalent ZnZr6Zn6 cuboctahedra, and faces with six equivalent ZnZr6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 40°.

36 MATERIALS SCIENCE↗