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DOE OSTI2020

Materials Data on Li3Lu(NO3)6 by Materials Project

Li3Lu(NO3)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the second Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.41 Å. Lu3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Lu–O bond distances ranging from 2.38–2.49 Å. There are six inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.22 Å) and two longer (1.29 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.32 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the sixth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Lu3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Lu3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Lu3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Lu3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Lu3+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Lu3+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Lu3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Lu3+, and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Lu3+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Lu3+, and one N5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one N5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Dy(NO3)6 by Materials Project

Li3Dy(NO3)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the second Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.43 Å. Dy3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Dy–O bond distances ranging from 2.44–2.53 Å. There are six inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.32 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the sixth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Dy3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Dy3+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Dy3+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Dy3+, and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Dy3+, and one N5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one N5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Gd(NO3)6 by Materials Project

Li3Gd(NO3)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. In the second Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.11 Å. Gd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Gd–O bond distances ranging from 2.47–2.55 Å. There are six inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.32 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the sixth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Gd3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Gd3+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Gd3+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Gd3+, and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Gd3+, and one N5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one N5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na16W3(NO3)4 by Materials Project

Na16W3(NO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent NaO5 square pyramids, a cornercorner with one WNO3 tetrahedra, corners with two NaN2O2 tetrahedra, corners with two equivalent NaNO3 trigonal pyramids, an edgeedge with one NaO5 square pyramid, edges with two WNO3 tetrahedra, and an edgeedge with one NaNO3 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.56 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.17–2.91 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.99 Å. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.96 Å. In the fifth Na1+ site, Na1+ is bonded to two N+2.50- and two O2- atoms to form distorted NaN2O2 tetrahedra that share corners with two NaO5 square pyramids, a cornercorner with one NaNO3 tetrahedra, corners with three WNO3 tetrahedra, and corners with two NaNO3 trigonal pyramids. There are one shorter (2.29 Å) and one longer (2.42 Å) Na–N bond lengths. There are one shorter (2.35 Å) and one longer (2.42 Å) Na–O bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two N+2.50- and two O2- atoms. There are one shorter (2.55 Å) and one longer (2.58 Å) Na–N bond lengths. There are one shorter (2.22 Å) and one longer (2.57 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded to two N+2.50- and two O2- atoms to form distorted NaN2O2 tetrahedra that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaNO3 tetrahedra, corners with three WNO3 tetrahedra, and corners with two NaNO3 trigonal pyramids. There are one shorter (2.51 Å) and one longer (2.57 Å) Na–N bond lengths. There are one shorter (2.22 Å) and one longer (2.55 Å) Na–O bond lengths. In the eighth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to two N+2.50- and two O2- atoms. There are one shorter (2.32 Å) and one longer (2.50 Å) Na–N bond lengths. There are one shorter (2.40 Å) and one longer (2.47 Å) Na–O bond lengths. In the ninth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–3.04 Å. In the tenth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one NaN2O2 tetrahedra, corners with two equivalent WNO3 tetrahedra, a cornercorner with one NaNO3 trigonal pyramid, edges with two NaO5 square pyramids, an edgeedge with one NaNO3 tetrahedra, and an edgeedge with one WNO3 tetrahedra. There are a spread of Na–O bond distances ranging from 2.18–2.72 Å. In the eleventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.80 Å. In the twelfth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent NaO5 square pyramids, a cornercorner with one NaN2O2 tetrahedra, a cornercorner with one WNO3 tetrahedra, a cornercorner with one NaNO3 trigonal pyramid, an edgeedge with one NaO5 square pyramid, an edgeedge with one NaNO3 tetrahedra, and an edgeedge with one WNO3 tetrahedra. There are a spread of Na–O bond distances ranging from 2.13–2.68 Å. In the thirteenth Na1+ site, Na1+ is bonded to one N+2.50- and three O2- atoms to form distorted NaNO3 trigonal pyramids that share a cornercorner with one NaO5 square pyramid, corners with two NaN2O2 tetrahedra, corners with four WNO3 tetrahedra, and an edgeedge with one NaO5 square pyramid. The Na–N bond length is 2.46 Å. There are two shorter (2.40 Å) and one longer (2.56 Å) Na–O bond lengths. In the fourteenth Na1+ site, Na1+ is bonded to one N+2.50- and three O2- atoms to form distorted NaNO3 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with two NaN2O2 tetrahedra, corners with three WNO3 tetrahedra, and edges with two NaO5 square pyramids. The Na–N bond length is 2.40 Å. There are a spread of Na–O bond distances ranging from 2.44–2.55 Å. In the fifteenth Na1+ site, Na1+ is bonded to one N+2.50- and three O2- atoms to form distorted NaNO3 trigonal pyramids that share corners with three NaO5 square pyramids, corners with two NaN2O2 tetrahedra, and corners with three WNO3 tetrahedra. The Na–N bond length is 2.38 Å. There are a spread of Na–O bond distances ranging from 2.13–2.54 Å. In the sixteenth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to one N+2.50- and three O2- atoms. The Na–N bond length is 2.62 Å. There are a spread of Na–O bond distances ranging from 2.25–2.75 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to one N+2.50- and three O2- atoms to form WNO3 tetrahedra that share corners with two NaN2O2 tetrahedra, corners with three NaNO3 trigonal pyramids, and edges with two NaO5 square pyramids. The W–N bond length is 1.80 Å. There is one shorter (1.87 Å) and two longer (1.88 Å) W–O bond length. In the second W6+ site, W6+ is bonded to one N+2.50- and three O2- atoms to form WNO3 tetrahedra that share corners with three NaO5 square pyramids, corners with four NaN2O2 tetrahedra, a cornercorner with one NaNO3 trigonal pyramid, and an edgeedge with one NaO5 square pyramid. The W–N bond length is 1.79 Å. There are a spread of W–O bond distances ranging from 1.88–1.90 Å. In the third W6+ site, W6+ is bonded to one N+2.50- and three O2- atoms to form WNO3 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with three NaN2O2 tetrahedra, corners with three NaNO3 trigonal pyramids, and an edgeedge with one NaO5 square pyramid. The W–N bond length is 1.80 Å. There is one shorter (1.87 Å) and two longer (1.88 Å) W–O bond length. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a trigonal non-coplanar geometry to three Na1+ atoms. In the second N+2.50- site, N+2.50- is bonded to three Na1+ and one W6+ atom to form distorted NNa3W tetrahedra that share a cornercorner with one ONa5W octahedra and corners with three ONa4W square pyramids. The corner-sharing octahedral tilt angles are 62°. In the third N+2.50- site, N+2.50- is bonded in a rectangular see-saw-like geometry to three Na1+ and one W6+ atom. In the fourth N+2.50- site, N+2.50- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one W6+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the fourth O2- site, O2- is bonded to five Na1+ atoms to form ONa5 square pyramids that share corners with two ONa4W square pyramids, a cornercorner with one ONa5 trigonal bipyramid, an edgeedge with one ONa5W octahedra, and an edgeedge with one ONa5 trigonal bipyramid. In the fifth O2- site, O2- is bonded to five Na1+ atoms to form ONa5 square pyramids that share corners with two ONa4W square pyramids, corners with two equivalent NNa3W tetrahedra, and a cornercorner with one ONa5 trigonal bipyramid. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the seventh O2- site, O2- is bonded to five Na1+ and one W6+ atom to form distorted ONa5W octahedra that share corners with two equivalent ONa4W square pyramids, a cornercorner with one NNa3W tetrahedra, and an edgeedge with one ONa5W octahedra. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the ninth O2- site, O2- is bonded to five Na1+ atoms to form ONa5 trigonal bipyramids that share corners with two ONa5 square pyramids, an edgeedge with one ONa5W octahedra, and an edgeedge with one ONa5 square pyramid. In the tenth O2- site, O2- is bonded to four Na1+ and one W6+ atom to form distorted ONa4W square pyramids that share corners with two equivalent ONa5W octahedra, corners with two ONa5 square pyramids, a cornercorner with one NNa3W tetrahedra, and an edgeedge with one ONa5W octahedra. The corner-sharing octahedra tilt angles range from 17–23°. In the eleventh O2- site, O2- is bonded to five Na1+ and one W6+ atom to form distorted ONa5W octahedra that share an edgeedge with one ONa5W octahedra, edges with two ONa4W square pyramids, and an edgeedge with one ONa5 trigonal bipyramid. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3C2(NO3)2 by Materials Project

Ag3C2(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two equivalent C+3.50+ atoms. Both Ag–C bond lengths are 2.04 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to one C+3.50+ and seven O2- atoms. The Ag–C bond length is 2.22 Å. There are a spread of Ag–O bond distances ranging from 2.52–2.98 Å. C+3.50+ is bonded in a distorted T-shaped geometry to two Ag1+ and one C+3.50+ atom. The C–C bond length is 1.27 Å. N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ag1+ and one N1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Ag1+ and one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Y(NO3)5 by Materials Project

Rb2Y(NO3)5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.36 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.40 Å. Y3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.57 Å. There are five inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Y3+, and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Y3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Y3+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Y3+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Nd(NO3)5 by Materials Project

Li2Nd(NO3)5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.69 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.63–2.67 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.60–2.75 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Nd3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Nd3+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Li1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Nd3+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a T-shaped geometry to two equivalent Li1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(NO3)3 by Materials Project

Pr(NO3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form corner-sharing PrO12 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.63–2.69 Å. In the second Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form distorted corner-sharing PrO12 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.62–2.81 Å. In the third Pr3+ site, Pr3+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.56–2.77 Å. There are six inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the sixth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Y(NO3)6 by Materials Project

Li3Y(NO3)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the second Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.44 Å. Y3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Y–O bond distances ranging from 2.43–2.53 Å. There are six inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.32 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the sixth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Y3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Y3+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Y3+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Y3+, and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Y3+, and one N5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one N5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Pd(NO3)4 by Materials Project

K2Pd(NO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.49 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Pd–O bond lengths. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.33 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Pd2+, and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pd2+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Cu(NO3)4 by Materials Project

Na2Cu(NO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.56 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (2.01 Å) Cu–O bond length. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Mo2(NO3)2 by Materials Project

Ba3Mo2(NO3)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to one N3- and nine equivalent O2- atoms. The Ba–N bond length is 2.69 Å. There are three shorter (2.79 Å) and six longer (3.12 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.81 Å. Mo6+ is bonded in a tetrahedral geometry to one N3- and three equivalent O2- atoms. The Mo–N bond length is 1.75 Å. All Mo–O bond lengths are 1.86 Å. N3- is bonded in a distorted linear geometry to one Ba2+ and one Mo6+ atom. O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pt(NO3)2 by Materials Project

Pt(NO3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one oxygen molecule and one Pt(NO2)2 ribbon oriented in the (1, 0, 0) direction. In the Pt(NO2)2 ribbon, Pt2+ is bonded to six O2- atoms to form edge-sharing PtO6 octahedra. There are four shorter (2.00 Å) and two longer (2.06 Å) Pt–O bond lengths. N5+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt2+ and one N5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPb3(NO3)8 by Materials Project

BaPb3(NO3)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra. There are six shorter (2.87 Å) and six longer (2.94 Å) Ba–O bond lengths. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra and corners with eight equivalent PbO12 cuboctahedra. There are a spread of Pb–O bond distances ranging from 2.81–2.92 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Pb2+, and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, one Pb2+, and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Th(NO3)6 by Materials Project

Rb2Th(NO3)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.34 Å. Th4+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Th–O bond distances ranging from 2.58–2.62 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Th4+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Th4+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Th4+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Th4+, and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Th4+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnP2(NO3)2 by Materials Project

SnP2(NO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sn4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.19–2.40 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.52 Å. In the second P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.52 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 3.11–3.16 Å. In the second N1- site, N1- is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of N–O bond distances ranging from 2.92–3.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+, one P5+, and one N1- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ and two N1- atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+, one P5+, and one N1- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ and three N1- atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+, one P5+, and one N1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Th(NO3)6 by Materials Project

K2Th(NO3)6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.29 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are six shorter (2.60 Å) and six longer (2.61 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Th–O bond distances ranging from 2.56–2.62 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Th4+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Th4+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Th4+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Th4+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2La(NO3)5 by Materials Project

Li2La(NO3)5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.71 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form corner-sharing LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.67–2.71 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form corner-sharing LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.64–2.79 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one La3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Li1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one La3+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one La3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a T-shaped geometry to two equivalent Li1+ and one N5+ atom.

36 MATERIALS SCIENCE↗