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DOE OSTI2020

Materials Data on Nd12Zr12O37 by Materials Project

Nd12Zr12O37 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.69 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.80 Å. In the third Nd3+ site, Nd3+ is bonded to six O2- atoms to form distorted NdO6 octahedra that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, corners with three ZrO5 trigonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 80°. There are a spread of Nd–O bond distances ranging from 2.33–2.60 Å. In the fourth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO5 trigonal bipyramid, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one NdO6 octahedra, edges with three ZrO6 octahedra, and an edgeedge with one ZrO5 square pyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Nd–O bond distances ranging from 2.30–2.72 Å. In the fifth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, corners with two ZrO5 trigonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, edges with two equivalent ZrO6 octahedra, and edges with two ZrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Nd–O bond distances ranging from 2.32–2.67 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.77 Å. In the seventh Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, corners with two ZrO5 trigonal bipyramids, edges with two NdO7 hexagonal pyramids, edges with two equivalent ZrO6 octahedra, and edges with two ZrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Nd–O bond distances ranging from 2.33–2.57 Å. In the eighth Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.72 Å. In the ninth Nd3+ site, Nd3+ is bonded to six O2- atoms to form distorted NdO6 octahedra that share corners with two NdO7 hexagonal pyramids, corners with three ZrO5 trigonal bipyramids, edges with two NdO7 hexagonal pyramids, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.31–2.52 Å. In the tenth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one ZrO5 square pyramid, edges with two NdO7 hexagonal pyramids, an edgeedge with one NdO6 octahedra, edges with two equivalent ZrO6 octahedra, and an edgeedge with one ZrO5 square pyramid. There are a spread of Nd–O bond distances ranging from 2.30–2.69 Å. In the eleventh Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO5 trigonal bipyramid, edges with two NdO7 hexagonal pyramids, an edgeedge with one NdO6 octahedra, an edgeedge with one ZrO6 octahedra, an edgeedge with one ZrO5 square pyramid, and edges with two ZrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Nd–O bond distances ranging from 2.32–2.57 Å. In the twelfth Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.84 Å. There are twelve inequivalent Zr+3.17+ sites. In the first Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO6 octahedra, corners with three ZrO5 trigonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one NdO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–80°. There are a spread of Zr–O bond distances ranging from 2.09–2.38 Å. In the second Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two ZrO6 octahedra, corners with four ZrO5 trigonal bipyramids, and edges with two equivalent NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Zr–O bond distances ranging from 2.11–2.19 Å. In the third Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share corners with two NdO7 hexagonal pyramids, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, corners with two equivalent ZrO5 trigonal bipyramids, an edgeedge with one NdO6 octahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Zr–O bond distances ranging from 2.05–2.20 Å. In the fourth Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, corners with two equivalent NdO6 octahedra, corners with three ZrO6 octahedra, corners with two equivalent ZrO5 trigonal bipyramids, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–78°. There are a spread of Zr–O bond distances ranging from 2.09–2.20 Å. In the fifth Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with five ZrO5 trigonal bipyramids, and edges with three NdO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Zr–O bond distances ranging from 2.10–2.24 Å. In the sixth Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with two ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, corners with two ZrO5 trigonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, and an edgeedge with one NdO6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Zr–O bond distances ranging from 2.10–2.20 Å. In the seventh Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, corners with two ZrO5 trigonal bipyramids, and edges with two NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Zr–O bond distances ranging from 2.05–2.18 Å. In the eighth Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, corners with two ZrO5 trigonal bipyramids, and edges with three NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Zr–O bond distances ranging from 2.06–2.15 Å. In the ninth Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form ZrO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, corners with three ZrO6 octahedra, a cornercorner with one ZrO5 trigonal bipyramid, and edges with three NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Zr–O bond distances ranging from 2.08–2.26 Å. In the tenth Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, a cornercorner with one ZrO5 trigonal bipyramid, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Zr–O bond distances ranging from 2.11–2.21 Å. In the eleventh Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with two equivalent ZrO5 square pyramids, a cornercorner with one ZrO5 trigonal bipyramid, edges with three NdO7 hexagonal pyramids, and an edgeedge with one NdO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Zr–O bond distances ranging from 2.08–2.28 Å. In the twelfth Zr+3.17+ site, Zr+3.17+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.14 Å. There are thirty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form ONd2Zr2 tetrahedra that share corners with five ONd2Zr2 tetrahedra and edges with two OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr+3.17+ atoms to form distorted edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fifth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form ONd2Zr2 tetrahedra that share corners with five ONd2Zr2 tetrahedra and edges with two ONd4 tetrahedra. In the sixth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form ONd2Zr2 tetrahedra that share corners with six ONd2Zr2 tetrahedra and edges with two OZr4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the eighth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form distorted ONd2Zr2 tetrahedra that share corners with seven ONd2Zr2 tetrahedra and edges with two ONd4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the tenth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form distorted ONd2Zr2 tetrahedra that share corners with eight ONd4 tetrahedra and edges with two ONd2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the thirteenth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form distorted ONd2Zr2 tetrahedra that share corners with eight ONd2Zr2 tetrahedra and edges with two ONd4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form a mixture of distorted edge and corner-sharing ONd2Zr2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the seventeenth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form distorted ONd2Zr2 tetrahedra that share corners with nine ONd2Zr2 tetrahedra and an edgeedge with one ONd4 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ at

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Zr7Fe(PO4)12 by Materials Project

Li8Zr7Fe(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two ZrO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two ZrO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two ZrO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two ZrO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two ZrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two ZrO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. There are seven inequivalent Zr+3.71+ sites. In the first Zr+3.71+ site, Zr+3.71+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.04–2.21 Å. In the second Zr+3.71+ site, Zr+3.71+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.05–2.19 Å. In the third Zr+3.71+ site, Zr+3.71+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.22 Å. In the fourth Zr+3.71+ site, Zr+3.71+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.19 Å. In the fifth Zr+3.71+ site, Zr+3.71+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Zr–O bond distances ranging from 2.05–2.21 Å. In the sixth Zr+3.71+ site, Zr+3.71+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Zr–O bond distances ranging from 2.08–2.20 Å. In the seventh Zr+3.71+ site, Zr+3.71+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Zr–O bond distances ranging from 2.03–2.22 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.07–2.23 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three ZrO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–46°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–45°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three ZrO6 octahedra, and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–37°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–36°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three ZrO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–44°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three ZrO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–46°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three ZrO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–45°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three ZrO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–37°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.71+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.71+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Zr+3.71+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Zr+3.71+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Zr+3.71+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Zr+3.71+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.71+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.71+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.71+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.71+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to one Zr+3.71+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to one Fe2+ and on

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Cr3Fe by Materials Project

Zr2Cr3Fe is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, eight Cr, and four equivalent Fe atoms. There are a spread of Zr–Zr bond distances ranging from 3.03–3.09 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–2.97 Å. All Zr–Fe bond lengths are 2.94 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, ten Cr, and two equivalent Fe atoms. There are two shorter (3.09 Å) and one longer (3.12 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.88–2.98 Å. Both Zr–Fe bond lengths are 2.90 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, ten Cr, and two equivalent Fe atoms. There are one shorter (3.06 Å) and two longer (3.09 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.88–2.98 Å. Both Zr–Fe bond lengths are 2.90 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, eight Cr, and four equivalent Fe atoms. There are a spread of Zr–Cr bond distances ranging from 2.93–2.97 Å. All Zr–Fe bond lengths are 2.94 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, eight Cr, and four equivalent Fe atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–2.97 Å. All Zr–Fe bond lengths are 2.94 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, ten Cr, and two equivalent Fe atoms. The Zr–Zr bond length is 3.12 Å. There are a spread of Zr–Cr bond distances ranging from 2.88–2.98 Å. Both Zr–Fe bond lengths are 2.90 Å. In the seventh Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, eight Cr, and four equivalent Fe atoms. There are a spread of Zr–Cr bond distances ranging from 2.93–2.97 Å. All Zr–Fe bond lengths are 2.94 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr, two equivalent Cr, and four equivalent Fe atoms to form CrZr6Cr2Fe4 cuboctahedra that share corners with eighteen CrZr6Cr2Fe4 cuboctahedra, edges with six CrZr6Cr2Fe4 cuboctahedra, faces with eight equivalent FeZr6Cr4Fe2 cuboctahedra, and faces with ten CrZr6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.50 Å. There are two shorter (2.47 Å) and two longer (2.56 Å) Cr–Fe bond lengths. In the second Cr site, Cr is bonded to six Zr and six Cr atoms to form CrZr6Cr6 cuboctahedra that share corners with six equivalent FeZr6Cr4Fe2 cuboctahedra, corners with twelve CrZr6Cr2Fe4 cuboctahedra, edges with two equivalent CrZr6Cr6 cuboctahedra, edges with four equivalent FeZr6Cr4Fe2 cuboctahedra, faces with two equivalent FeZr6Cr4Fe2 cuboctahedra, and faces with sixteen CrZr6Cr2Fe4 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.49–2.57 Å. In the third Cr site, Cr is bonded to six Zr and six Cr atoms to form CrZr6Cr6 cuboctahedra that share corners with eight equivalent FeZr6Cr4Fe2 cuboctahedra, corners with ten CrZr6Cr2Fe4 cuboctahedra, edges with six CrZr6Cr2Fe4 cuboctahedra, faces with four equivalent FeZr6Cr4Fe2 cuboctahedra, and faces with fourteen CrZr6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.52 Å. In the fourth Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Fe atoms to form CrZr6Cr4Fe2 cuboctahedra that share corners with four equivalent FeZr6Cr4Fe2 cuboctahedra, corners with eight CrZr6Cr2Fe4 cuboctahedra, edges with six equivalent CrZr6Cr4Fe2 cuboctahedra, faces with six equivalent FeZr6Cr4Fe2 cuboctahedra, and faces with fourteen CrZr6Cr2Fe4 cuboctahedra. Both Cr–Fe bond lengths are 2.50 Å. Fe is bonded to six Zr, four Cr, and two equivalent Fe atoms to form distorted FeZr6Cr4Fe2 cuboctahedra that share corners with four equivalent FeZr6Cr4Fe2 cuboctahedra, corners with fourteen CrZr6Cr6 cuboctahedra, edges with two equivalent FeZr6Cr4Fe2 cuboctahedra, edges with four equivalent CrZr6Cr6 cuboctahedra, faces with four equivalent FeZr6Cr4Fe2 cuboctahedra, and faces with fourteen CrZr6Cr2Fe4 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.57 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMn2 by Materials Project

ZrMn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the seventh Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the eighth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.51 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.47 Å. In the third Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdZr9O20 by Materials Project

NdZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.53 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.53 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.52 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.62 Å. In the fourth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.49 Å. In the fifth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.51 Å. In the sixth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.52 Å. In the seventh Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.53 Å. In the eighth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.58 Å. In the ninth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.50 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the third O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the fourth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixth O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the seventh O site, O is bonded to one Nd and three Zr atoms to form a mixture of distorted corner and edge-sharing ONdZr3 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with four ONdZr3 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eleventh O site, O is bonded to one Nd and three Zr atoms to form a mixture of distorted corner and edge-sharing ONdZr3 tetrahedra. In the twelfth O site, O is bonded to one Nd and three Zr atoms to form ONdZr3 tetrahedra that share corners with fourteen OZr4 tetrahedra and edges with six ONdZr3 tetrahedra. In the thirteenth O site, O is bonded to one Nd and three Zr atoms to form a mixture of corner and edge-sharing ONdZr3 tetrahedra. In the fourteenth O site, O is bonded to one Nd and three Zr atoms to form a mixture of distorted corner and edge-sharing ONdZr3 tetrahedra. In the fifteenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixteenth O site, O is bonded to one Nd and three Zr atoms to form ONdZr3 tetrahedra that share corners with fifteen OZr4 tetrahedra and edges with five ONdZr3 tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with fifteen OZr4 tetrahedra and edges with five ONdZr3 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one Nd and three Zr atoms to form a mixture of corner and edge-sharing ONdZr3 tetrahedra. In the twentieth O site, O is bonded to one Nd and three Zr atoms to form a mixture of distorted corner and edge-sharing ONdZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9ScO20 by Materials Project

ScZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Sc–O bond distances ranging from 2.13–2.42 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.39 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.39 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.42 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.40 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.41 Å. In the sixth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.40 Å. In the seventh Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.40 Å. In the eighth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.41 Å. In the ninth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.41 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the eleventh O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the twelfth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the thirteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the fourteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the fifteenth O site, O is bonded to one Sc and three Zr atoms to form OZr3Sc tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OZr3Sc tetrahedra. In the sixteenth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OZr3Sc tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the twentieth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZr9O20 by Materials Project

LaZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.34–2.55 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.54 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.51 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.61 Å. In the fourth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.48 Å. In the fifth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.51 Å. In the sixth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.52 Å. In the seventh Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.53 Å. In the eighth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.60 Å. In the ninth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.47 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the third O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the fourth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixth O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the seventh O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with four OLaZr3 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eleventh O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra. In the twelfth O site, O is bonded to one La and three Zr atoms to form distorted OLaZr3 tetrahedra that share corners with fourteen OZr4 tetrahedra and edges with six OLaZr3 tetrahedra. In the thirteenth O site, O is bonded to one La and three Zr atoms to form a mixture of corner and edge-sharing OLaZr3 tetrahedra. In the fourteenth O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra. In the fifteenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixteenth O site, O is bonded to one La and three Zr atoms to form OLaZr3 tetrahedra that share corners with fifteen OZr4 tetrahedra and edges with five OLaZr3 tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with fifteen OZr4 tetrahedra and edges with five OLaZr3 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one La and three Zr atoms to form a mixture of corner and edge-sharing OLaZr3 tetrahedra. In the twentieth O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZr9O20 by Materials Project

YZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.26–2.43 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.39 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.40 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.42 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.40 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.40 Å. In the sixth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.41 Å. In the seventh Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.41 Å. In the eighth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.39 Å. In the ninth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.39 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the eleventh O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the twelfth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the thirteenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the fourteenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the fifteenth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the sixteenth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the twentieth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCrNi by Materials Project

ZrCrNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Ni atoms. There are a spread of Zr–Zr bond distances ranging from 3.05–3.08 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–3.01 Å. There are a spread of Zr–Ni bond distances ranging from 2.86–2.93 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Ni atoms. The Zr–Zr bond length is 3.01 Å. There are a spread of Zr–Cr bond distances ranging from 2.88–3.08 Å. There are a spread of Zr–Ni bond distances ranging from 2.85–2.98 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Ni atoms. There are two shorter (3.07 Å) and one longer (3.08 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.88–3.08 Å. There are a spread of Zr–Ni bond distances ranging from 2.85–2.98 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Ni atoms. The Zr–Zr bond length is 3.08 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–3.01 Å. There are a spread of Zr–Ni bond distances ranging from 2.86–2.93 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Ni atoms. The Zr–Zr bond length is 3.01 Å. There are a spread of Zr–Cr bond distances ranging from 2.88–3.08 Å. There are a spread of Zr–Ni bond distances ranging from 2.85–2.98 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Ni atoms. There are one shorter (3.05 Å) and two longer (3.07 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–3.01 Å. There are a spread of Zr–Ni bond distances ranging from 2.86–2.93 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr, two equivalent Cr, and four Ni atoms to form distorted CrZr6Cr2Ni4 cuboctahedra that share corners with four equivalent CrZr6Cr4Ni2 cuboctahedra, corners with eight NiZr6Cr6 cuboctahedra, edges with six equivalent CrZr6Cr2Ni4 cuboctahedra, faces with eight CrZr6Cr2Ni4 cuboctahedra, and faces with twelve NiZr6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.38 Å. There are a spread of Cr–Ni bond distances ranging from 2.50–2.53 Å. In the second Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Ni atoms to form distorted CrZr6Cr4Ni2 cuboctahedra that share corners with eight CrZr6Cr2Ni4 cuboctahedra, corners with ten NiZr6Cr2Ni4 cuboctahedra, edges with two equivalent CrZr6Cr4Ni2 cuboctahedra, edges with four equivalent NiZr6Cr2Ni4 cuboctahedra, faces with eight NiZr6Cr6 cuboctahedra, and faces with ten CrZr6Cr2Ni4 cuboctahedra. Both Cr–Cr bond lengths are 2.50 Å. There are one shorter (2.51 Å) and one longer (2.58 Å) Cr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Zr and six Cr atoms to form NiZr6Cr6 cuboctahedra that share corners with four equivalent CrZr6Cr2Ni4 cuboctahedra, corners with fourteen NiZr6Cr6 cuboctahedra, edges with six NiZr6Cr6 cuboctahedra, faces with four equivalent NiZr6Cr2Ni4 cuboctahedra, and faces with fourteen CrZr6Cr2Ni4 cuboctahedra. In the second Ni site, Ni is bonded to six Zr, two equivalent Cr, and four Ni atoms to form NiZr6Cr2Ni4 cuboctahedra that share corners with eight NiZr6Cr6 cuboctahedra, corners with ten CrZr6Cr2Ni4 cuboctahedra, edges with two equivalent NiZr6Cr2Ni4 cuboctahedra, edges with four equivalent CrZr6Cr4Ni2 cuboctahedra, faces with eight CrZr6Cr2Ni4 cuboctahedra, and faces with ten NiZr6Cr6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.56 Å. In the third Ni site, Ni is bonded to six Zr, two equivalent Cr, and four equivalent Ni atoms to form NiZr6Cr2Ni4 cuboctahedra that share corners with six NiZr6Cr6 cuboctahedra, corners with twelve CrZr6Cr2Ni4 cuboctahedra, edges with six NiZr6Cr6 cuboctahedra, faces with eight equivalent NiZr6Cr2Ni4 cuboctahedra, and faces with ten CrZr6Cr2Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrVNi by Materials Project

ZrVNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five V, and seven Ni atoms. There are one shorter (3.04 Å) and three longer (3.09 Å) Zr–Zr bond lengths. There are a spread of Zr–V bond distances ranging from 2.97–3.04 Å. There are a spread of Zr–Ni bond distances ranging from 2.84–3.03 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Ni atoms. There are two shorter (3.09 Å) and one longer (3.25 Å) Zr–Zr bond lengths. There are a spread of Zr–V bond distances ranging from 2.97–3.02 Å. There are a spread of Zr–Ni bond distances ranging from 2.92–2.96 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Ni atoms. All Zr–Zr bond lengths are 3.09 Å. There are a spread of Zr–V bond distances ranging from 2.97–3.02 Å. There are a spread of Zr–Ni bond distances ranging from 2.92–2.96 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five V, and seven Ni atoms. Both Zr–Zr bond lengths are 3.09 Å. There are a spread of Zr–V bond distances ranging from 2.97–3.04 Å. There are a spread of Zr–Ni bond distances ranging from 2.84–3.03 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five V, and seven Ni atoms. The Zr–Zr bond length is 3.04 Å. There are a spread of Zr–V bond distances ranging from 2.97–3.04 Å. There are a spread of Zr–Ni bond distances ranging from 2.84–3.03 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Ni atoms. There are one shorter (3.09 Å) and one longer (3.25 Å) Zr–Zr bond lengths. There are a spread of Zr–V bond distances ranging from 2.97–3.02 Å. There are a spread of Zr–Ni bond distances ranging from 2.92–2.96 Å. There are three inequivalent V sites. In the first V site, V is bonded to six Zr and six Ni atoms to form distorted VZr6Ni6 cuboctahedra that share corners with four equivalent NiZr6V4Ni2 cuboctahedra, corners with fourteen VZr6Ni6 cuboctahedra, edges with six VZr6Ni6 cuboctahedra, faces with four equivalent VZr6V4Ni2 cuboctahedra, and faces with fourteen NiZr6V4Ni2 cuboctahedra. There are a spread of V–Ni bond distances ranging from 2.44–2.52 Å. In the second V site, V is bonded to six Zr, four V, and two equivalent Ni atoms to form VZr6V4Ni2 cuboctahedra that share corners with eight VZr6Ni6 cuboctahedra, corners with ten NiZr6V4Ni2 cuboctahedra, edges with two equivalent VZr6V4Ni2 cuboctahedra, edges with four equivalent NiZr6V2Ni4 cuboctahedra, faces with eight NiZr6V4Ni2 cuboctahedra, and faces with ten VZr6Ni6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.42–2.59 Å. Both V–Ni bond lengths are 2.60 Å. In the third V site, V is bonded to six Zr, four equivalent V, and two equivalent Ni atoms to form VZr6V4Ni2 cuboctahedra that share corners with six VZr6Ni6 cuboctahedra, corners with twelve NiZr6V4Ni2 cuboctahedra, edges with six VZr6Ni6 cuboctahedra, faces with eight equivalent VZr6V4Ni2 cuboctahedra, and faces with ten NiZr6V4Ni2 cuboctahedra. Both V–Ni bond lengths are 2.63 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Zr, four V, and two equivalent Ni atoms to form distorted NiZr6V4Ni2 cuboctahedra that share corners with four equivalent NiZr6V2Ni4 cuboctahedra, corners with eight VZr6Ni6 cuboctahedra, edges with six equivalent NiZr6V4Ni2 cuboctahedra, faces with eight NiZr6V4Ni2 cuboctahedra, and faces with twelve VZr6Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.56 Å. In the second Ni site, Ni is bonded to six Zr, two equivalent V, and four Ni atoms to form distorted NiZr6V2Ni4 cuboctahedra that share corners with eight NiZr6V4Ni2 cuboctahedra, corners with ten VZr6V4Ni2 cuboctahedra, edges with two equivalent NiZr6V2Ni4 cuboctahedra, edges with four equivalent VZr6V4Ni2 cuboctahedra, faces with eight VZr6Ni6 cuboctahedra, and faces with ten NiZr6V4Ni2 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.57 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCrCo by Materials Project

ZrCrCo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. There are a spread of Zr–Zr bond distances ranging from 2.91–3.08 Å. There are a spread of Zr–Cr bond distances ranging from 2.87–3.01 Å. There are a spread of Zr–Co bond distances ranging from 2.87–2.92 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Co atoms. There are one shorter (3.04 Å) and one longer (3.08 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–2.96 Å. There are a spread of Zr–Co bond distances ranging from 2.82–2.91 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. There are two shorter (3.05 Å) and one longer (3.08 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.87–3.01 Å. There are a spread of Zr–Co bond distances ranging from 2.87–2.92 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. There are one shorter (2.91 Å) and two longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.87–3.01 Å. There are a spread of Zr–Co bond distances ranging from 2.87–2.92 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Co atoms. The Zr–Zr bond length is 3.04 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–2.96 Å. There are a spread of Zr–Co bond distances ranging from 2.82–2.91 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. There are two shorter (3.05 Å) and one longer (3.08 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.87–3.01 Å. There are a spread of Zr–Co bond distances ranging from 2.87–2.92 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Co atoms to form distorted CrZr6Cr4Co2 cuboctahedra that share corners with eight CrZr6Cr4Co2 cuboctahedra, corners with ten CoZr6Cr2Co4 cuboctahedra, edges with two equivalent CrZr6Cr4Co2 cuboctahedra, edges with four equivalent CoZr6Cr2Co4 cuboctahedra, faces with eight CoZr6Cr2Co4 cuboctahedra, and faces with ten CrZr6Cr4Co2 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.44–2.49 Å. There are one shorter (2.48 Å) and one longer (2.57 Å) Cr–Co bond lengths. In the second Cr site, Cr is bonded to six Zr, two equivalent Cr, and four Co atoms to form distorted CrZr6Cr2Co4 cuboctahedra that share corners with four equivalent CrZr6Cr4Co2 cuboctahedra, corners with eight CoZr6Cr2Co4 cuboctahedra, edges with six equivalent CrZr6Cr2Co4 cuboctahedra, faces with eight CrZr6Cr4Co2 cuboctahedra, and faces with twelve CoZr6Cr2Co4 cuboctahedra. There are a spread of Cr–Co bond distances ranging from 2.44–2.51 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Zr, two equivalent Cr, and four equivalent Co atoms to form distorted CoZr6Cr2Co4 cuboctahedra that share corners with six CoZr6Cr2Co4 cuboctahedra, corners with twelve CrZr6Cr4Co2 cuboctahedra, edges with six CoZr6Cr2Co4 cuboctahedra, faces with eight equivalent CoZr6Cr2Co4 cuboctahedra, and faces with ten CrZr6Cr4Co2 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Co–Co bond lengths. In the second Co site, Co is bonded to six Zr, two equivalent Cr, and four Co atoms to form distorted CoZr6Cr2Co4 cuboctahedra that share corners with eight CoZr6Cr2Co4 cuboctahedra, corners with ten CrZr6Cr4Co2 cuboctahedra, edges with two equivalent CoZr6Cr2Co4 cuboctahedra, edges with four equivalent CrZr6Cr4Co2 cuboctahedra, faces with eight CrZr6Cr4Co2 cuboctahedra, and faces with ten CoZr6Cr2Co4 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.49 Å) Co–Co bond lengths. In the third Co site, Co is bonded to six Zr and six Cr atoms to form CoZr6Cr6 cuboctahedra that share corners with four equivalent CrZr6Cr2Co4 cuboctahedra, corners with fourteen CoZr6Cr2Co4 cuboctahedra, edges with six CoZr6Cr2Co4 cuboctahedra, faces with four equivalent CoZr6Cr2Co4 cuboctahedra, and faces with fourteen CrZr6Cr4Co2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr10HN8 by Materials Project

Zr10N8H crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Zr+2.30+ sites. In the first Zr+2.30+ site, Zr+2.30+ is bonded to five N3- atoms to form ZrN5 square pyramids that share corners with three ZrHN5 octahedra, corners with six ZrN5 square pyramids, edges with three ZrHN5 octahedra, and edges with five ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Zr–N bond distances ranging from 2.23–2.33 Å. In the second Zr+2.30+ site, Zr+2.30+ is bonded to five N3- atoms to form ZrN5 square pyramids that share corners with three ZrHN5 octahedra, corners with six ZrN5 square pyramids, edges with four ZrHN5 octahedra, and edges with four ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Zr–N bond distances ranging from 2.22–2.33 Å. In the third Zr+2.30+ site, Zr+2.30+ is bonded to five N3- atoms to form ZrN5 square pyramids that share corners with three ZrHN5 octahedra, corners with six ZrN5 square pyramids, edges with four ZrHN5 octahedra, and edges with four ZrN5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Zr–N bond distances ranging from 2.22–2.34 Å. In the fourth Zr+2.30+ site, Zr+2.30+ is bonded to five N3- atoms to form ZrN5 square pyramids that share corners with three ZrHN5 octahedra, corners with six ZrN5 square pyramids, edges with three ZrHN5 octahedra, and edges with five ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Zr–N bond distances ranging from 2.23–2.33 Å. In the fifth Zr+2.30+ site, Zr+2.30+ is bonded to five N3- and one H1+ atom to form ZrHN5 octahedra that share corners with two ZrHN5 octahedra, corners with four ZrN5 square pyramids, edges with five ZrHN5 octahedra, and edges with seven ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Zr–N bond distances ranging from 2.24–2.35 Å. The Zr–H bond length is 2.37 Å. In the sixth Zr+2.30+ site, Zr+2.30+ is bonded to four N3- and one H1+ atom to form ZrHN4 square pyramids that share corners with two ZrHN5 octahedra, corners with seven ZrN5 square pyramids, edges with six ZrHN5 octahedra, and edges with two ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zr–N bond distances ranging from 2.29–2.32 Å. The Zr–H bond length is 2.30 Å. In the seventh Zr+2.30+ site, Zr+2.30+ is bonded to five N3- and one H1+ atom to form ZrHN5 octahedra that share corners with two ZrHN5 octahedra, corners with four ZrN5 square pyramids, edges with six ZrHN5 octahedra, and edges with six ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Zr–N bond distances ranging from 2.23–2.35 Å. The Zr–H bond length is 2.35 Å. In the eighth Zr+2.30+ site, Zr+2.30+ is bonded to five N3- and one H1+ atom to form ZrHN5 octahedra that share corners with two ZrHN5 octahedra, corners with four ZrN5 square pyramids, edges with six ZrHN5 octahedra, and edges with six ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Zr–N bond distances ranging from 2.23–2.35 Å. The Zr–H bond length is 2.37 Å. In the ninth Zr+2.30+ site, Zr+2.30+ is bonded to four N3- and one H1+ atom to form ZrHN4 square pyramids that share corners with two ZrHN5 octahedra, corners with seven ZrN5 square pyramids, edges with six ZrHN5 octahedra, and edges with two ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zr–N bond distances ranging from 2.29–2.32 Å. The Zr–H bond length is 2.38 Å. In the tenth Zr+2.30+ site, Zr+2.30+ is bonded to five N3- and one H1+ atom to form ZrHN5 octahedra that share corners with two ZrHN5 octahedra, corners with four ZrN5 square pyramids, edges with five ZrHN5 octahedra, and edges with seven ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Zr–N bond distances ranging from 2.24–2.35 Å. The Zr–H bond length is 2.33 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share a cornercorner with one HZr6 octahedra, corners with five NZr6 octahedra, an edgeedge with one HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share corners with five NZr6 octahedra, an edgeedge with one HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share a cornercorner with one HZr6 octahedra, corners with five NZr6 octahedra, an edgeedge with one HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share corners with five NZr6 octahedra, an edgeedge with one HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share a cornercorner with one HZr6 octahedra, corners with five NZr6 octahedra, edges with two equivalent HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share corners with five NZr6 octahedra, edges with two equivalent HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share a cornercorner with one HZr6 octahedra, corners with five NZr6 octahedra, edges with two equivalent HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share corners with five NZr6 octahedra, edges with two equivalent HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. H1+ is bonded to six Zr+2.30+ atoms to form HZr6 octahedra that share corners with four NZr6 octahedra and edges with twelve NZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMnGa by Materials Project

ZrMnGa is alpha-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Ga atoms. There are three shorter (3.15 Å) and one longer (3.25 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.91–3.04 Å. There are a spread of Zr–Ga bond distances ranging from 3.00–3.06 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Mn, and five Ga atoms. There are one shorter (2.98 Å) and two longer (3.15 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.92–3.10 Å. There are a spread of Zr–Ga bond distances ranging from 2.89–3.09 Å. In the third Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Mn, and five Ga atoms. All Zr–Zr bond lengths are 3.15 Å. There are a spread of Zr–Mn bond distances ranging from 2.92–3.10 Å. There are a spread of Zr–Ga bond distances ranging from 2.89–3.09 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Ga atoms. Both Zr–Zr bond lengths are 3.15 Å. There are a spread of Zr–Mn bond distances ranging from 2.91–3.04 Å. There are a spread of Zr–Ga bond distances ranging from 3.00–3.06 Å. In the fifth Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Mn, and five Ga atoms. There are one shorter (2.98 Å) and one longer (3.15 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.92–3.10 Å. There are a spread of Zr–Ga bond distances ranging from 2.89–3.09 Å. In the sixth Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Mn, and five Ga atoms. There are a spread of Zr–Mn bond distances ranging from 2.92–3.10 Å. There are a spread of Zr–Ga bond distances ranging from 2.89–3.09 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr and six Ga atoms to form distorted MnZr6Ga6 cuboctahedra that share corners with four equivalent MnZr6Ga6 cuboctahedra, corners with four equivalent GaZr6Mn4Ga2 cuboctahedra, edges with two equivalent MnZr6Ga6 cuboctahedra, and faces with fourteen GaZr6Mn4Ga2 cuboctahedra. There are a spread of Mn–Ga bond distances ranging from 2.50–2.66 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Zr, four Mn, and two equivalent Ga atoms. There are a spread of Mn–Mn bond distances ranging from 2.26–2.88 Å. Both Mn–Ga bond lengths are 2.56 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Zr, four equivalent Mn, and two equivalent Ga atoms. Both Mn–Ga bond lengths are 2.53 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six Zr, four Mn, and two equivalent Ga atoms to form distorted GaZr6Mn4Ga2 cuboctahedra that share corners with two equivalent MnZr6Ga6 cuboctahedra, corners with four equivalent GaZr6Mn2Ga4 cuboctahedra, edges with six equivalent GaZr6Mn4Ga2 cuboctahedra, faces with three equivalent MnZr6Ga6 cuboctahedra, and faces with eight GaZr6Mn4Ga2 cuboctahedra. Both Ga–Ga bond lengths are 2.75 Å. In the second Ga site, Ga is bonded to six Zr, two equivalent Mn, and four Ga atoms to form distorted GaZr6Mn2Ga4 cuboctahedra that share corners with eight GaZr6Mn4Ga2 cuboctahedra, edges with two equivalent GaZr6Mn2Ga4 cuboctahedra, faces with four equivalent MnZr6Ga6 cuboctahedra, and faces with ten GaZr6Mn4Ga2 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.64 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Sn by Materials Project

Zr2Sn crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to one Zr and four Sn atoms. The Zr–Zr bond length is 3.17 Å. There are a spread of Zr–Sn bond distances ranging from 3.04–3.18 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to one Zr and four Sn atoms. The Zr–Zr bond length is 3.18 Å. There are a spread of Zr–Sn bond distances ranging from 2.98–3.20 Å. In the third Zr site, Zr is bonded in a distorted bent 120 degrees geometry to three equivalent Zr and two Sn atoms. There are one shorter (3.16 Å) and two longer (3.26 Å) Zr–Zr bond lengths. There are one shorter (3.03 Å) and one longer (3.07 Å) Zr–Sn bond lengths. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and three Sn atoms. Both Zr–Zr bond lengths are 3.21 Å. There are a spread of Zr–Sn bond distances ranging from 3.05–3.14 Å. In the fifth Zr site, Zr is bonded to nine Zr and three Sn atoms to form distorted ZrZr9Sn3 cuboctahedra that share a cornercorner with one ZrZrSn4 cuboctahedra, edges with two equivalent ZrZr9Sn3 cuboctahedra, and faces with two equivalent ZrZr9Sn3 cuboctahedra. There are one shorter (3.14 Å) and one longer (3.20 Å) Zr–Zr bond lengths. There are one shorter (3.15 Å) and two longer (3.20 Å) Zr–Sn bond lengths. In the sixth Zr site, Zr is bonded to one Zr and four Sn atoms to form distorted ZrZrSn4 cuboctahedra that share corners with three ZrZr9Sn3 cuboctahedra and edges with two equivalent ZrZrSn4 cuboctahedra. There are one shorter (3.15 Å) and three longer (3.17 Å) Zr–Sn bond lengths. In the seventh Zr site, Zr is bonded in a 12-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.05–3.21 Å. In the eighth Zr site, Zr is bonded in a 12-coordinate geometry to one Zr and five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.06–3.24 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Zr atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Zr atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to eight Zr atoms. In the fourth Sn site, Sn is bonded in a distorted hexagonal planar geometry to six Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMnFe by Materials Project

ZrMnFe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Fe atoms. There are three shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. There are six shorter (2.91 Å) and one longer (2.92 Å) Zr–Fe bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mn, and five Fe atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.91–2.93 Å. There are a spread of Zr–Fe bond distances ranging from 2.90–2.93 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mn, and five Fe atoms. There are two shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.91–2.93 Å. There are a spread of Zr–Fe bond distances ranging from 2.90–2.93 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Fe atoms. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. There are six shorter (2.91 Å) and one longer (2.92 Å) Zr–Fe bond lengths. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Fe atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. There are six shorter (2.91 Å) and one longer (2.92 Å) Zr–Fe bond lengths. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mn, and five Fe atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.91–2.93 Å. There are a spread of Zr–Fe bond distances ranging from 2.90–2.93 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr and six Fe atoms to form distorted MnZr6Fe6 cuboctahedra that share corners with four equivalent FeZr6Mn4Fe2 cuboctahedra, corners with fourteen MnZr6Fe6 cuboctahedra, edges with six MnZr6Fe6 cuboctahedra, faces with four equivalent MnZr6Mn4Fe2 cuboctahedra, and faces with fourteen FeZr6Mn4Fe2 cuboctahedra. There are a spread of Mn–Fe bond distances ranging from 2.48–2.52 Å. In the second Mn site, Mn is bonded to six Zr, four Mn, and two equivalent Fe atoms to form distorted MnZr6Mn4Fe2 cuboctahedra that share corners with eight MnZr6Fe6 cuboctahedra, corners with ten FeZr6Mn4Fe2 cuboctahedra, edges with two equivalent MnZr6Mn4Fe2 cuboctahedra, edges with four equivalent FeZr6Mn2Fe4 cuboctahedra, faces with eight FeZr6Mn4Fe2 cuboctahedra, and faces with ten MnZr6Fe6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.43–2.52 Å. Both Mn–Fe bond lengths are 2.48 Å. In the third Mn site, Mn is bonded to six Zr, four equivalent Mn, and two equivalent Fe atoms to form distorted MnZr6Mn4Fe2 cuboctahedra that share corners with six MnZr6Fe6 cuboctahedra, corners with twelve FeZr6Mn4Fe2 cuboctahedra, edges with six MnZr6Fe6 cuboctahedra, faces with eight equivalent MnZr6Mn4Fe2 cuboctahedra, and faces with ten FeZr6Mn4Fe2 cuboctahedra. Both Mn–Fe bond lengths are 2.48 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr, four Mn, and two equivalent Fe atoms to form distorted FeZr6Mn4Fe2 cuboctahedra that share corners with four equivalent FeZr6Mn2Fe4 cuboctahedra, corners with eight MnZr6Fe6 cuboctahedra, edges with six equivalent FeZr6Mn4Fe2 cuboctahedra, faces with eight FeZr6Mn4Fe2 cuboctahedra, and faces with twelve MnZr6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. In the second Fe site, Fe is bonded to six Zr, two equivalent Mn, and four Fe atoms to form distorted FeZr6Mn2Fe4 cuboctahedra that share corners with eight FeZr6Mn4Fe2 cuboctahedra, corners with ten MnZr6Mn4Fe2 cuboctahedra, edges with two equivalent FeZr6Mn2Fe4 cuboctahedra, edges with four equivalent MnZr6Mn4Fe2 cuboctahedra, faces with eight MnZr6Fe6 cuboctahedra, and faces with ten FeZr6Mn4Fe2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2P by Materials Project

Zr2P crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are thirteen inequivalent Zr sites. In the first Zr site, Zr is bonded in a 3-coordinate geometry to three P atoms. There are two shorter (2.69 Å) and one longer (2.90 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.74–3.07 Å. In the third Zr site, Zr is bonded in a rectangular see-saw-like geometry to four P atoms. There are two shorter (2.76 Å) and two longer (2.80 Å) Zr–P bond lengths. In the fourth Zr site, Zr is bonded in a distorted square co-planar geometry to four equivalent P atoms. All Zr–P bond lengths are 2.71 Å. In the fifth Zr site, Zr is bonded in a distorted rectangular see-saw-like geometry to four equivalent P atoms. All Zr–P bond lengths are 2.81 Å. In the sixth Zr site, Zr is bonded in a T-shaped geometry to three P atoms. There are two shorter (2.78 Å) and one longer (2.89 Å) Zr–P bond lengths. In the seventh Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent P atoms. All Zr–P bond lengths are 2.82 Å. In the eighth Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. Both Zr–P bond lengths are 2.91 Å. In the ninth Zr site, Zr is bonded in a 4-coordinate geometry to four P atoms. There are two shorter (2.67 Å) and two longer (2.78 Å) Zr–P bond lengths. In the tenth Zr site, Zr is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.60 Å) and two longer (2.93 Å) Zr–P bond lengths. In the eleventh Zr site, Zr is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.60–2.72 Å. In the twelfth Zr site, Zr is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.62–2.75 Å. In the thirteenth Zr site, Zr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.72–3.09 Å. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the third P site, P is bonded to seven Zr atoms to form a mixture of distorted corner and edge-sharing PZr7 pentagonal bipyramids. In the fourth P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the fifth P site, P is bonded in a 8-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2InPd2 by Materials Project

Zr2Pd2In crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.91–3.07 Å. All Zr–In bond lengths are 3.53 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.93–3.03 Å. There are a spread of Zr–In bond distances ranging from 3.43–3.45 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.92–3.02 Å. There are a spread of Zr–In bond distances ranging from 3.43–3.46 Å. In the fourth Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.91–3.07 Å. There are two shorter (3.52 Å) and two longer (3.53 Å) Zr–In bond lengths. In the fifth Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.92–3.02 Å. There are a spread of Zr–In bond distances ranging from 3.43–3.46 Å. In the sixth Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.92–3.02 Å. There are a spread of Zr–In bond distances ranging from 3.43–3.46 Å. In the seventh Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.91–3.08 Å. There are two shorter (3.52 Å) and two longer (3.53 Å) Zr–In bond lengths. In the eighth Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.91–3.07 Å. There are one shorter (3.52 Å) and three longer (3.53 Å) Zr–In bond lengths. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (2.92 Å) and one longer (3.20 Å) Pd–Pd bond lengths. There are one shorter (3.15 Å) and one longer (3.16 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (2.92 Å) and one longer (3.19 Å) Pd–Pd bond lengths. There are one shorter (3.15 Å) and one longer (3.16 Å) Pd–In bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (2.91 Å) and one longer (3.20 Å) Pd–Pd bond lengths. Both Pd–In bond lengths are 3.16 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (3.15 Å) and one longer (3.17 Å) Pd–In bond lengths. In the fifth Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (3.15 Å) and one longer (3.17 Å) Pd–In bond lengths. In the sixth Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (2.91 Å) and one longer (3.20 Å) Pd–Pd bond lengths. There are one shorter (3.16 Å) and one longer (3.17 Å) Pd–In bond lengths. In the seventh Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (3.16 Å) and one longer (3.17 Å) Pd–In bond lengths. In the eighth Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (3.15 Å) and one longer (3.18 Å) Pd–In bond lengths. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Zr and four Pd atoms. In the second In site, In is bonded in a 12-coordinate geometry to eight Zr and four Pd atoms. In the third In site, In is bonded in a 12-coordinate geometry to eight Zr and four Pd atoms. In the fourth In site, In is bonded in a 12-coordinate geometry to eight Zr and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd16Zr16O49 by Materials Project

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

36 MATERIALS SCIENCE↗