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DOE OSTI2020

Materials Data on LiY3 by Materials Project

LiY3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Y atoms to form LiY12 cuboctahedra that share corners with four equivalent LiY12 cuboctahedra, edges with eight equivalent LiY12 cuboctahedra, edges with sixteen equivalent YLi4Y8 cuboctahedra, faces with four equivalent LiY12 cuboctahedra, and faces with eight equivalent YLi4Y8 cuboctahedra. There are four shorter (3.35 Å) and eight longer (3.56 Å) Li–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Li and eight Y atoms to form YLi4Y8 cuboctahedra that share corners with twelve equivalent YLi4Y8 cuboctahedra, edges with eight equivalent LiY12 cuboctahedra, edges with eight equivalent YLi4Y8 cuboctahedra, faces with four equivalent LiY12 cuboctahedra, and faces with ten equivalent YLi4Y8 cuboctahedra. There are four shorter (3.35 Å) and four longer (3.56 Å) Y–Y bond lengths. In the second Y site, Y is bonded in a distorted square co-planar geometry to four equivalent Li and eight equivalent Y atoms.

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Materials Data on Y2Fe17 by Materials Project

Y2Fe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.29 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.93–3.20 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.78 Å. In the second Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with fourteen FeY2Fe10 cuboctahedra, edges with six equivalent FeY3Fe9 cuboctahedra, and faces with ten FeY2Fe10 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Y and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.59 Å. In the fourth Fe site, Fe is bonded to three Y and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeY3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å.

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Materials Data on LaY3 by Materials Project

LaY3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded to twelve Y atoms to form LaY12 cuboctahedra that share corners with four equivalent LaY12 cuboctahedra, corners with eight equivalent YLa4Y8 cuboctahedra, edges with eight equivalent LaY12 cuboctahedra, edges with sixteen equivalent YLa4Y8 cuboctahedra, faces with four equivalent LaY12 cuboctahedra, and faces with fourteen YLa4Y8 cuboctahedra. There are eight shorter (3.63 Å) and four longer (3.65 Å) La–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent La and eight Y atoms to form YLa4Y8 cuboctahedra that share corners with twelve equivalent YLa4Y8 cuboctahedra, edges with eight equivalent LaY12 cuboctahedra, edges with sixteen YLa4Y8 cuboctahedra, faces with four equivalent LaY12 cuboctahedra, and faces with fourteen YLa4Y8 cuboctahedra. There are four shorter (3.63 Å) and four longer (3.65 Å) Y–Y bond lengths. In the second Y site, Y is bonded to four equivalent La and eight equivalent Y atoms to form YLa4Y8 cuboctahedra that share corners with four equivalent YLa4Y8 cuboctahedra, corners with eight equivalent LaY12 cuboctahedra, edges with twenty-four YLa4Y8 cuboctahedra, faces with six equivalent LaY12 cuboctahedra, and faces with twelve YLa4Y8 cuboctahedra.

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Materials Data on CeY4Mg5 by Materials Project

Mg5CeY4 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Y atoms. All Mg–Ce bond lengths are 3.31 Å. All Mg–Y bond lengths are 3.29 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to eight Y atoms. All Mg–Y bond lengths are 3.31 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Y atoms. All Mg–Y bond lengths are 3.30 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. There are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted body-centered cubic geometry to eight Mg atoms. In the second Y site, Y is bonded in a body-centered cubic geometry to eight Mg atoms.

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Materials Data on Y3SiS2 by Materials Project

Y3SiS2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to two equivalent Si and four equivalent S atoms to form a mixture of edge and corner-sharing YSi2S4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Y–Si bond lengths are 2.82 Å. There are two shorter (2.82 Å) and two longer (2.85 Å) Y–S bond lengths. In the second Y site, Y is bonded to two equivalent Si and four equivalent S atoms to form a mixture of edge and corner-sharing YSi2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Y–Si bond lengths are 2.82 Å. All Y–S bond lengths are 2.83 Å. Si is bonded to six Y atoms to form SiY6 octahedra that share corners with two equivalent SiY6 octahedra, corners with four equivalent SY6 octahedra, edges with two equivalent SiY6 octahedra, and edges with ten equivalent SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. S is bonded to six Y atoms to form SY6 octahedra that share corners with two equivalent SiY6 octahedra, corners with four equivalent SY6 octahedra, edges with five equivalent SiY6 octahedra, and edges with seven equivalent SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

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Materials Data on Y3Zn11 by Materials Project

Y3Zn11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Zn atoms to form distorted YZn12 cuboctahedra that share edges with two equivalent ZnY4Zn8 cuboctahedra and faces with two equivalent YZn12 cuboctahedra. There are four shorter (3.06 Å) and eight longer (3.26 Å) Y–Zn bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Y–Zn bond distances ranging from 3.07–3.47 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Y and eight Zn atoms to form distorted ZnY4Zn8 cuboctahedra that share edges with two equivalent YZn12 cuboctahedra and faces with two equivalent ZnY4Zn8 cuboctahedra. There are four shorter (2.64 Å) and four longer (2.74 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Y and eight Zn atoms. There are two shorter (2.58 Å) and four longer (2.87 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five Y and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.48–2.72 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to four Y and six Zn atoms.

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Materials Data on Y5BiPt2 by Materials Project

Y5Pt2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Pt and two equivalent Bi atoms to form distorted corner-sharing YBi2Pt4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. All Y–Pt bond lengths are 3.03 Å. Both Y–Bi bond lengths are 3.49 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to three equivalent Pt and two equivalent Bi atoms. There are one shorter (2.96 Å) and two longer (2.99 Å) Y–Pt bond lengths. Both Y–Bi bond lengths are 3.35 Å. Pt is bonded in a 8-coordinate geometry to eight Y atoms. Bi is bonded in a 10-coordinate geometry to ten Y atoms.

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Materials Data on GdY3 by Materials Project

GdY3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded to twelve Y atoms to form GdY12 cuboctahedra that share corners with four equivalent GdY12 cuboctahedra, corners with eight equivalent YGd4Y8 cuboctahedra, edges with eight equivalent GdY12 cuboctahedra, edges with sixteen equivalent YGd4Y8 cuboctahedra, faces with four equivalent GdY12 cuboctahedra, and faces with fourteen YGd4Y8 cuboctahedra. All Gd–Y bond lengths are 3.59 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Gd and eight Y atoms to form YGd4Y8 cuboctahedra that share corners with twelve equivalent YGd4Y8 cuboctahedra, edges with eight equivalent GdY12 cuboctahedra, edges with sixteen YGd4Y8 cuboctahedra, faces with four equivalent GdY12 cuboctahedra, and faces with fourteen YGd4Y8 cuboctahedra. All Y–Y bond lengths are 3.59 Å. In the second Y site, Y is bonded to four equivalent Gd and eight equivalent Y atoms to form YGd4Y8 cuboctahedra that share corners with four equivalent YGd4Y8 cuboctahedra, corners with eight equivalent GdY12 cuboctahedra, edges with twenty-four YGd4Y8 cuboctahedra, faces with six equivalent GdY12 cuboctahedra, and faces with twelve YGd4Y8 cuboctahedra.

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Materials Data on Y6FeBi2 by Materials Project

Y6FeBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Bi atoms. Both Y–Fe bond lengths are 2.87 Å. Both Y–Bi bond lengths are 3.29 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to one Fe and four equivalent Bi atoms. The Y–Fe bond length is 3.31 Å. All Y–Bi bond lengths are 3.32 Å. Fe is bonded in a 9-coordinate geometry to nine Y atoms. Bi is bonded in a 9-coordinate geometry to nine Y atoms.

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Materials Data on Y5(SiSb)2 by Materials Project

Y5Si2Sb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Si and three equivalent Sb atoms to form distorted YSi3Sb3 pentagonal pyramids that share corners with three equivalent YSi4Sb2 octahedra, corners with ten equivalent YSi3Sb3 pentagonal pyramids, edges with seven equivalent YSi3Sb3 pentagonal pyramids, faces with two equivalent YSi4Sb2 octahedra, and faces with two equivalent YSi3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Y–Si bond distances ranging from 2.95–3.05 Å. There are a spread of Y–Sb bond distances ranging from 3.15–3.19 Å. In the second Y site, Y is bonded to four equivalent Si and two equivalent Sb atoms to form YSi4Sb2 octahedra that share corners with four equivalent YSi4Sb2 octahedra, corners with twelve equivalent YSi3Sb3 pentagonal pyramids, and faces with eight equivalent YSi3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are two shorter (3.06 Å) and two longer (3.08 Å) Y–Si bond lengths. Both Y–Sb bond lengths are 3.12 Å. Si is bonded in a 8-coordinate geometry to eight Y atoms. Sb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing SbY7 pentagonal bipyramids.

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Materials Data on Rb2Y2(PO4)3 by Materials Project

Rb2Y2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 3.12–3.49 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 3.13–3.50 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.23 Å) and three longer (2.26 Å) Y–O bond lengths. In the second Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Y–O bond lengths are 2.27 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. All P–O bond lengths are 1.55 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to three Rb, one Y, and one P atom. In the second O site, O is bonded in a distorted linear geometry to two Rb, one Y, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Y, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Y, and one P atom.

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Materials Data on Y5(GeSb)2 by Materials Project

Y5(GeSb)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Ge and three equivalent Sb atoms to form distorted YGe3Sb3 pentagonal pyramids that share corners with three equivalent YGe4Sb2 octahedra, corners with ten equivalent YGe3Sb3 pentagonal pyramids, edges with seven equivalent YGe3Sb3 pentagonal pyramids, faces with two equivalent YGe4Sb2 octahedra, and faces with two equivalent YGe3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Y–Ge bond distances ranging from 2.95–3.09 Å. There are a spread of Y–Sb bond distances ranging from 3.14–3.20 Å. In the second Y site, Y is bonded to four equivalent Ge and two equivalent Sb atoms to form YGe4Sb2 octahedra that share corners with four equivalent YGe4Sb2 octahedra, corners with twelve equivalent YGe3Sb3 pentagonal pyramids, and faces with eight equivalent YGe3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (3.07 Å) and two longer (3.09 Å) Y–Ge bond lengths. Both Y–Sb bond lengths are 3.11 Å. Ge is bonded in a 8-coordinate geometry to eight Y atoms. Sb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing SbY7 pentagonal bipyramids.

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Materials Data on Y7Rh3 by Materials Project

Y7Rh3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Y–Rh bond lengths are 2.81 Å. In the second Y site, Y is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. Both Y–Rh bond lengths are 2.84 Å. In the third Y site, Y is bonded in a 3-coordinate geometry to three equivalent Rh atoms. There are one shorter (2.87 Å) and two longer (2.88 Å) Y–Rh bond lengths. Rh is bonded in a 6-coordinate geometry to six Y atoms.

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Materials Data on YU2(BRh)12 by Materials Project

U2Y(RhB)12 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of U–Rh bond distances ranging from 2.96–3.18 Å. There are a spread of U–B bond distances ranging from 3.02–3.18 Å. In the second U site, U is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.96 Å) and eight longer (3.17 Å) U–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.16 Å) U–B bond lengths. In the third U site, U is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.97 Å) and eight longer (3.18 Å) U–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.20 Å) U–B bond lengths. Y is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.98 Å) and eight longer (3.18 Å) Y–Rh bond lengths. There are a spread of Y–B bond distances ranging from 3.03–3.19 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent U, one Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.24 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to three U and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.27 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to one U, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.28 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to one U, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.28 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent U, one Y, and five B atoms. There are two shorter (2.22 Å) and three longer (2.23 Å) Rh–B bond lengths. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to three U and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.26 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three U, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent U, one Y, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the third B site, B is bonded in a 6-coordinate geometry to two equivalent U, one Y, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to three U, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to one U, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to one U, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.80 Å.

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Materials Data on YFe3 by Materials Project

YFe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.95–3.05 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.95 Å) and twelve longer (3.22 Å) Y–Fe bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to five Y and seven Fe atoms to form a mixture of edge, face, and corner-sharing FeY5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.56 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Fe atoms. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Fe atoms. In the fourth Fe site, Fe is bonded to six equivalent Y and six equivalent Fe atoms to form FeY6Fe6 cuboctahedra that share corners with twelve equivalent FeY5Fe7 cuboctahedra, edges with six equivalent FeY6Fe6 cuboctahedra, and faces with eighteen equivalent FeY5Fe7 cuboctahedra.

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Materials Data on Y2Mg by Materials Project

MgY2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form MgY9Mg3 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve equivalent MgY9Mg3 cuboctahedra, edges with six equivalent MgY9Mg3 cuboctahedra, edges with twelve equivalent YY8Mg4 cuboctahedra, faces with four equivalent MgY9Mg3 cuboctahedra, and faces with sixteen YY8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.46 Å. There are six shorter (3.46 Å) and three longer (3.49 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen equivalent YY8Mg4 cuboctahedra, edges with eight equivalent MgY9Mg3 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, faces with eight equivalent MgY9Mg3 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.40–3.50 Å. In the second Y site, Y is bonded to six equivalent Mg and six equivalent Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve equivalent MgY9Mg3 cuboctahedra, edges with eighteen YY8Mg4 cuboctahedra, faces with eight equivalent MgY9Mg3 cuboctahedra, and faces with twelve equivalent YY8Mg4 cuboctahedra.

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Materials Data on Y3Mg by Materials Project

MgY3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to fourteen Y atoms. There are eight shorter (3.39 Å) and six longer (3.92 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Y atoms. All Y–Y bond lengths are 3.39 Å. In the second Y site, Y is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Y atoms.

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Materials Data on Ba3NaCaY(C2O7)3 by Materials Project

NaBa3CaY(C2O7)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.57 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.01 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.19 Å. Ca is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.61 Å. Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.40–2.58 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Ba, one Ca, and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, two Ba, and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ba, one Y, and one C atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na, two Ba, and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Ba, one Y, and one C atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Ba, one Ca, and one C atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Ba, one Ca, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ba, one Y, and one C atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Na, two Ba, and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Na, one Ba, and one C atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Ba, and one C atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Ba, one Y, and one C atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Ba, and one C atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one Ba, one Ca, and two O atoms. There is one shorter (1.36 Å) and one longer (1.41 Å) O–O bond length. In the twentieth O site, O is bonded in a distorted L-shaped geometry to one Ba, one Ca, and one O atom. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to one Ba, one Ca, and one O atom.

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