Search NASA⌕ Search

SEARCH · Search NASA

Results for “zircon”

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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaPS3 by Materials Project

CaPS3 is Zircon-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.89–3.22 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.03 Å) and one longer (2.04 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSiO4 by Materials Project

TiSiO4 is Zircon-like structured and crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ti4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.14 Å) and four longer (2.15 Å) Ti–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.64 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePO4 by Materials Project

CePO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.51 Å) Ce–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaPO4 by Materials Project

LaPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.50 Å) and four longer (2.53 Å) La–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaU(PS4)2 by Materials Project

BaU(PS4)2 is Zircon-derived structured and crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Ba2+ is bonded to eight S2- atoms to form distorted BaS8 hexagonal bipyramids that share edges with two equivalent BaS8 hexagonal bipyramids and edges with four equivalent PS4 tetrahedra. There are four shorter (3.23 Å) and four longer (3.37 Å) Ba–S bond lengths. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.76 Å) and four longer (2.99 Å) U–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent BaS8 hexagonal bipyramids. There are one shorter (2.01 Å) and three longer (2.07 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent U4+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ba2+, one U4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Th(MoO4)3 by Materials Project

Na2Th(MoO4)3 is Zircon-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.54–2.65 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.46 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.77 Å) and two longer (1.85 Å) Mo–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Th4+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Th4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Th4+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNd(WO4)2 by Materials Project

LiNd(WO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.53 Å) Li–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.49 Å) Nd–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nd3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLa(WO4)2 by Materials Project

NaLa(WO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.61 Å) Na–O bond lengths. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.55 Å) La–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one La3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdAsO4 by Materials Project

NdAsO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.51 Å) Nd–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.73 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Lu3Te4(IO4)3 by Materials Project

Na2Lu3Te4(O4I)3 is Zircon-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to four O2- and four I1- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.93 Å. There are a spread of Na–I bond distances ranging from 3.32–3.42 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.49 Å. In the second Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.47 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.93 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, two Lu3+, and one Te4+ atom to form distorted corner-sharing ONaLu2Te tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Lu3+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded to one Na1+, two equivalent Lu3+, and one Te4+ atom to form a mixture of edge and corner-sharing ONaLu2Te tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Lu3+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Lu3+ and one Te4+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Na1+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ho3(MoO4)8 by Materials Project

Li7Ho3(MoO4)8 is Zircon-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.62 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.59 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.63 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.62 Å. In the seventh Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.35–2.60 Å. There are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.32–2.46 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.48 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.46 Å. There are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.90 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the fourth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the fifth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the sixth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. In the seventh Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the eighth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMoO4 by Materials Project

YbMoO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.44 Å) Yb–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb2+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGd(WO4)2 by Materials Project

LiGd(WO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.47 Å) Li–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.43 Å) Gd–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Gd3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Gd3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCe(MoO4)2 by Materials Project

NaCe(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.53 Å) and four longer (2.61 Å) Na–O bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.53 Å) Ce–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ce3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ce3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuVO4 by Materials Project

EuVO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.48 Å) Eu–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.75 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Eu3+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YV2BiO8 by Materials Project

YV2BiO8 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.46 Å) Y–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.75 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.52 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, one V5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, one V5+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuMoO4 by Materials Project

EuMoO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.54 Å) and four longer (2.58 Å) Eu–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.82 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Eu2+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YLu3Cr4O16 by Materials Project

Lu3YCr4O16 is Zircon-derived structured and crystallizes in the orthorhombic C222 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 O2- atoms. There are four shorter (2.26 Å) and four longer (2.41 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.41 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.44 Å) Y–O bond lengths. There are three inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.72 Å. In the second Cr5+ site, Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.73 Å. In the third Cr5+ site, Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. All Cr–O bond lengths are 1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Lu3+, one Y3+, and one Cr5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Lu3+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Lu3+, one Y3+, and one Cr5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Lu3+ and one Cr5+ atom.

36 MATERIALS SCIENCE↗