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DOE OSTI2020

Materials Data on CuHgSCl by Materials Project

CuHgSCl crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent S2- and two Cl1- atoms to form CuS2Cl2 tetrahedra that share corners with two equivalent HgS2Cl4 octahedra, corners with two equivalent CuS2Cl2 tetrahedra, edges with two equivalent HgS2Cl4 octahedra, and an edgeedge with one CuS2Cl2 tetrahedra. The corner-sharing octahedral tilt angles are 51°. Both Cu–S bond lengths are 2.26 Å. There are one shorter (2.38 Å) and one longer (2.54 Å) Cu–Cl bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Hg–S bond lengths are 2.45 Å. Both Hg–Cl bond lengths are 3.02 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form distorted HgS2Cl4 octahedra that share corners with four equivalent HgS2Cl4 octahedra, corners with four equivalent CuS2Cl2 tetrahedra, edges with four equivalent HgS2Cl4 octahedra, and edges with four equivalent CuS2Cl2 tetrahedra. The corner-sharing octahedral tilt angles are 18°. Both Hg–S bond lengths are 2.41 Å. All Hg–Cl bond lengths are 3.30 Å. S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 trigonal pyramids. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and four equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on YbIn4Rh by Materials Project

YbRhIn4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Yb is bonded in a 1-coordinate geometry to one Rh and twelve In atoms. The Yb–Rh bond length is 3.02 Å. There are a spread of Yb–In bond distances ranging from 3.29–3.72 Å. Rh is bonded in a 9-coordinate geometry to one Yb and eight In atoms. There are a spread of Rh–In bond distances ranging from 2.64–2.92 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to four equivalent Yb and two equivalent Rh atoms. In the second In site, In is bonded in a linear geometry to two equivalent Yb and two equivalent Rh atoms. In the third In site, In is bonded in a distorted rectangular see-saw-like geometry to two equivalent Yb and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2Dy2O7 by Materials Project

Dy2Ce2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.19–2.36 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.28 Å) and four longer (2.35 Å) Dy–O bond lengths. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.63 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ce4+ atoms to form OCe2Dy2 tetrahedra that share corners with fourteen OCe2Dy2 tetrahedra and edges with five OCeDy3 tetrahedra. In the second O2- site, O2- is bonded to three Dy3+ and one Ce4+ atom to form a mixture of distorted edge and corner-sharing OCeDy3 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ce4+ atoms to form OCe2Dy2 tetrahedra that share corners with fourteen OCeDy3 tetrahedra and edges with five OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to one Dy3+ and three Ce4+ atoms to form OCe3Dy tetrahedra that share corners with fourteen OCe2Dy2 tetrahedra and edges with six OCeDy3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Er2Zr2O7 by Materials Project

Er2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing ErO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.26 Å) and four longer (2.28 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.16–2.30 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.58 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.34 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Zr4+ atoms to form OEr2Zr2 tetrahedra that share corners with ten OEr2Zr2 tetrahedra and an edgeedge with one OZr4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Zr4+ atom. In the third O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Zr4+ atoms to form OEr2Zr2 tetrahedra that share corners with ten OEr2Zr2 tetrahedra and edges with five OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to one Er3+ and three Zr4+ atoms to form a mixture of edge and corner-sharing OErZr3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on La2Zr2O7 by Materials Project

La2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are four shorter (2.40 Å) and two longer (2.43 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.45 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.63 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.44 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Zr4+ atoms to form OLa2Zr2 tetrahedra that share corners with fourteen OLa2Zr2 tetrahedra and edges with five OLa3Zr tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OLa3Zr tetrahedra. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Zr4+ atoms to form OLa2Zr2 tetrahedra that share corners with fourteen OLa3Zr tetrahedra and edges with five OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to one La3+ and three Zr4+ atoms to form OLaZr3 tetrahedra that share corners with fourteen OLa2Zr2 tetrahedra and edges with six OLa3Zr tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Eu2Zr2O7 by Materials Project

Eu2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing EuO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are two shorter (2.30 Å) and four longer (2.35 Å) Eu–O bond lengths. In the second Eu3+ site, Eu3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.25–2.37 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.47 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Eu3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OEu3Zr tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OEu3Zr tetrahedra and edges with six OEu2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Eu3+ and two equivalent Zr4+ atoms to form OEu2Zr2 tetrahedra that share corners with fourteen OEu3Zr tetrahedra and edges with five OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to one Eu3+ and three Zr4+ atoms to form a mixture of edge and corner-sharing OEuZr3 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Eu3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OEu2Zr2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Ho2Zr2O7 by Materials Project

Ho2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing HoO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.27 Å) and four longer (2.29 Å) Ho–O bond lengths. In the second Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.17–2.31 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.58 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Zr4+ atoms to form OHo2Zr2 tetrahedra that share corners with ten OHo2Zr2 tetrahedra and an edgeedge with one OZr4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Zr4+ atom. In the third O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Zr4+ atoms to form OHo2Zr2 tetrahedra that share corners with ten OHo2Zr2 tetrahedra and edges with five OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to one Ho3+ and three Zr4+ atoms to form a mixture of edge and corner-sharing OHoZr3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Nd2Th2O7 by Materials Project

Th2Nd2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.65 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.49 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.44 Å. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are two shorter (2.38 Å) and four longer (2.44 Å) Nd–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Th4+ and three Nd3+ atoms to form a mixture of distorted corner and edge-sharing ONd3Th tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen ONd3Th tetrahedra and edges with six ONdTh3 tetrahedra. In the third O2- site, O2- is bonded to three Th4+ and one Nd3+ atom to form a mixture of corner and edge-sharing ONdTh3 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form ONd2Th2 tetrahedra that share corners with fourteen ONd3Th tetrahedra and edges with five OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form a mixture of corner and edge-sharing ONd2Th2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on U2Bi2O7 by Materials Project

U2Bi2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.23–2.36 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.34 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are four shorter (2.43 Å) and two longer (2.56 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.32 Å) and four longer (2.59 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with fourteen OU2Bi2 tetrahedra and edges with five OUBi3 tetrahedra. In the second O2- site, O2- is bonded to one U4+ and three Bi3+ atoms to form a mixture of edge and corner-sharing OUBi3 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to three U4+ and one Bi3+ atom to form distorted OU3Bi tetrahedra that share corners with fourteen OU2Bi2 tetrahedra and edges with six OUBi3 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with fourteen OUBi3 tetrahedra and edges with five OU4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Nd2Zr2O7 by Materials Project

Nd2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are four shorter (2.37 Å) and two longer (2.39 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.27 Å) and two longer (2.42 Å) Nd–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.62 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Nd3+ and one Zr4+ atom to form a mixture of distorted corner and edge-sharing ONd3Zr tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen ONd3Zr tetrahedra and edges with six ONdZr3 tetrahedra. In the third O2- site, O2- is bonded to one Nd3+ and three Zr4+ atoms to form a mixture of corner and edge-sharing ONdZr3 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form ONd2Zr2 tetrahedra that share corners with fourteen ONd3Zr tetrahedra and edges with five OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing ONd2Zr2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Dy2Zr2O7 by Materials Project

Dy2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.28 Å) and four longer (2.30 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.18–2.33 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.58 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Zr4+ atoms to form ODy2Zr2 tetrahedra that share corners with fourteen ODy2Zr2 tetrahedra and edges with five ODy3Zr tetrahedra. In the second O2- site, O2- is bonded to three Dy3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing ODy3Zr tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Zr4+ atoms to form ODy2Zr2 tetrahedra that share corners with fourteen ODy3Zr tetrahedra and edges with five OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to one Dy3+ and three Zr4+ atoms to form ODyZr3 tetrahedra that share corners with fourteen ODy2Zr2 tetrahedra and edges with six ODy3Zr tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Yb2Zr2O7 by Materials Project

Yb2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.23–2.39 Å. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.25 Å) and four longer (2.35 Å) Yb–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.44 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with twelve OZr4 tetrahedra, corners with four equivalent OYbZr3 trigonal pyramids, edges with two OYb2Zr2 tetrahedra, and edges with four equivalent OYbZr3 trigonal pyramids. In the second O2- site, O2- is bonded to one Yb3+ and three Zr4+ atoms to form distorted OYbZr3 trigonal pyramids that share corners with eight OZr4 tetrahedra, corners with six equivalent OYbZr3 trigonal pyramids, edges with five OZr4 tetrahedra, and an edgeedge with one OYbZr3 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with ten OZr4 tetrahedra, corners with four equivalent OYbZr3 trigonal pyramids, and edges with five OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with ten OZr4 tetrahedra, corners with four equivalent OYbZr3 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, and edges with four equivalent OYbZr3 trigonal pyramids. In the fifth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form OYb3Zr tetrahedra that share corners with twelve OZr4 tetrahedra, corners with two equivalent OYbZr3 trigonal pyramids, edges with three OYb2Zr2 tetrahedra, and an edgeedge with one OYbZr3 trigonal pyramid.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2Nd2O7 by Materials Project

Nd2Ce2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.40 Å) and four longer (2.41 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.44 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.70 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with fourteen OCe2Nd2 tetrahedra and edges with five OCeNd3 tetrahedra. In the second O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form a mixture of distorted edge and corner-sharing OCeNd3 tetrahedra. In the third O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with fourteen OCe2Nd2 tetrahedra and edges with six OCeNd3 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with fourteen OCeNd3 tetrahedra and edges with five OCe4 tetrahedra.

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DOE OSTI2020

Materials Data on LaTiAlPbO6 by Materials Project

LaTiAlPbO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five PbO12 cuboctahedra, corners with seven LaO12 cuboctahedra, faces with two equivalent PbO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.75 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share a cornercorner with one PbO12 cuboctahedra, corners with eleven LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.61–2.75 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.95–1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ti–O bond distances ranging from 1.95–1.98 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is four shorter (1.92 Å) and two longer (1.95 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent PbO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is four shorter (1.92 Å) and two longer (1.95 Å) Al–O bond length. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with five LaO12 cuboctahedra, corners with seven PbO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four PbO12 cuboctahedra, faces with two equivalent AlO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.75–2.88 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.74–2.95 Å. In the third Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.74–2.95 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one La3+, two equivalent Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ and four Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three La3+, two equivalent Al3+, and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two Ti4+ and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ and four Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+, one Ti4+, one Al3+, and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH3CN4O by Materials Project

NaCN4H3O crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one NaCN4H3O sheet oriented in the (1, 0, 0) direction. Na1+ is bonded to four equivalent N+1.50- and two equivalent O2- atoms to form face-sharing NaN4O2 octahedra. All Na–N bond lengths are 2.59 Å. Both Na–O bond lengths are 2.40 Å. C4+ is bonded in a trigonal planar geometry to two equivalent N+1.50- and one H1+ atom. Both C–N bond lengths are 1.34 Å. The C–H bond length is 1.09 Å. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a water-like geometry to two N+1.50- atoms. There is one shorter (1.32 Å) and one longer (1.35 Å) N–N bond length. In the second N+1.50- site, N+1.50- is bonded in a 4-coordinate geometry to two equivalent Na1+, one C4+, and one N+1.50- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaTiCuO6 by Materials Project

BaLaTiCuO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with five LaO12 cuboctahedra, corners with seven BaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.90 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.89 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five BaO12 cuboctahedra, corners with seven LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six CuO6 octahedra. There are a spread of La–O bond distances ranging from 2.62–2.81 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CuO6 octahedra. There are a spread of La–O bond distances ranging from 2.57–2.81 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CuO6 octahedra. There are a spread of La–O bond distances ranging from 2.57–2.81 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.98–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CuO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is four shorter (1.95 Å) and two longer (1.98 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Cu–O bond distances ranging from 1.95–2.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded to four La3+ and two equivalent Cu3+ atoms to form a mixture of distorted edge and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ti4+, and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cu3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnP2(HO)4 by Materials Project

Zn(H2PO2)2 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Zn(H2PO2)2 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PH2O2 tetrahedra and edges with two equivalent ZnO6 octahedra. There are two shorter (2.03 Å) and four longer (2.19 Å) Zn–O bond lengths. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. Both P–H bond lengths are 1.41 Å. Both P–O bond lengths are 1.53 Å. In the second P1+ site, P1+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.53 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Si4(HO8)2 by Materials Project

Mg7Si4(HO8)2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are two shorter (2.07 Å) and four longer (2.09 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four equivalent MgO6 octahedra. There are four shorter (2.08 Å) and two longer (2.17 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.34 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of Si–O bond distances ranging from 1.63–1.73 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with nine MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OMg3Si trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to five Mg2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Mg2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗