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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↗
DOE OSTI2020

Materials Data on Rb3Ni2(NO3)7 by Materials Project

Rb3Ni2(NO3)7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.33 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.34 Å. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.07–2.22 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 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 (1.23 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 is one shorter (1.24 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 is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ni2+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ni2+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Ni2+, and one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to two Rb1+, one Ni2+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ni2+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the eleventh 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 Li3Tm(NO3)6 by Materials Project

Li3Tm(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 1.97–2.13 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 1.95–2.05 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 2.04–2.42 Å. Tm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tm–O bond distances ranging from 2.40–2.50 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 1.24–1.32 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 Tm3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Tm3+ 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 Tm3+ 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 Tm3+, 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 Tm3+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Tm3+, 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 Tm3+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Tm3+, 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 Sm(NO3)3 by Materials Project

Sm(NO3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form corner-sharing SmO12 cuboctahedra. There are a spread of Sm–O bond distances ranging from 2.59–2.63 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form distorted corner-sharing SmO12 cuboctahedra. There are a spread of Sm–O bond distances ranging from 2.57–2.76 Å. In the third Sm3+ site, Sm3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.50–2.78 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 1.24–1.30 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 (1.29 Å) N–O bond length. In the fifth 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 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 Sm3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Sm3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Sm3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sm3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sm3+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sm3+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Yb(NO3)6 by Materials Project

Li3Yb(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 1.98–2.18 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 2.00–2.03 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 2.06–2.15 Å. Yb3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Yb–O bond distances ranging from 2.46–2.58 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 one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 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 1.25–1.29 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 1.25–1.29 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 1.25–1.28 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Yb3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ 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 Yb3+ 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 Yb3+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Yb3+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Yb3+, 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 Yb3+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Yb3+, 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 Nd(NO3)3 by Materials Project

Nd(NO3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.61–2.65 Å. In the second Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.55–2.83 Å. In the third Nd3+ site, Nd3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.50–2.91 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 1.25–1.29 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 1.24–1.30 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 (1.31 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 1.25–1.29 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 1.25–1.30 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Nd3+ and one N5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCd(NO3)4 by Materials Project

CaCd(NO3)4 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.54 Å. Cd2+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.42–2.65 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one 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 1.25–1.31 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 1.25–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Cd2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Cd2+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Cd2+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ca2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ca2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cd2+, and one N5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cd2+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted L-shaped geometry to one Cd2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Tb(NO3)6 by Materials Project

Li3Tb(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 1.99–2.14 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 1.97–2.07 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 2.05–2.45 Å. Tb3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tb–O bond distances ranging from 2.45–2.54 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 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 1.23–1.31 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 Tb3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ 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 Tb3+ 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 Tb3+, 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 Tb3+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Tb3+, 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 Tb3+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Tb3+, 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.

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DOE OSTI2020

Materials Data on CuAg2(NO3)4 by Materials Project

Ag2Cu(NO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.48–2.97 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.96 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 2.01 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 are a spread of N–O bond distances ranging from 1.25–1.30 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 1.24–1.32 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 1.24–1.31 Å. 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 (1.32 Å) N–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Cu2+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+, one Cu2+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one N5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NO3 by Materials Project

NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen nitric acid molecules. N is bonded in a trigonal planar geometry to three O atoms. All N–O bond lengths are 1.25 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom.

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DOE OSTI2020

Materials Data on Cd(NO3)2 by Materials Project

Cd(NO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four cadmium hydroxide (cd(oh)2) molecules and eight nitrous acid molecules.

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Materials Data on ZnH8C4(NO3)2 by Materials Project

ZnH6(CO2)3CN2H2 crystallizes in the orthorhombic Pnna space group. The structure is one-dimensional and consists of four diaziridine molecules; four hydrogen molecules; and two ZnH6(CO2)3 ribbons oriented in the (0, 1, 0) direction. In each ZnH6(CO2)3 ribbon, Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.86 Å) and two longer (2.32 Å) Zn–O bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a tetrahedral geometry to two equivalent H1+ and two equivalent O2- atoms. Both C–H bond lengths are 1.12 Å. Both C–O bond lengths are 1.39 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.23 Å) and one longer (1.33 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and one C2+ atom.

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Materials Data on Ag4Te(NO3)2 by Materials Project

(Ag2NO3)2Te crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four tellurium molecules and one Ag2NO3 framework. In the Ag2NO3 framework, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted water-like geometry to two O2- atoms. There are one shorter (2.35 Å) and one longer (2.62 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Ag–O bond lengths are 2.73 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. In the second N1+ site, N1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+ and one N1+ atom.

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Materials Data on LaH6S3(NO3)3 by Materials Project

La(NH2SO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.59 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.61 Å. There are six inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. In the third N5+ site, N5+ is bonded in a trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. In the fourth N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. In the fifth N5+ site, N5+ is bonded in a trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.65 Å. In the sixth N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the second S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the third S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the fourth S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the fifth S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the sixth S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom.

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Materials Data on H8S(NO3)2 by Materials Project

NH3OHNH4SO5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydroxyammonium molecules and four NH4SO5 clusters. In each NH4SO5 cluster, N3+ is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. All N–H bond lengths are 1.05 Å. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one N3+ and one H1+ atom.

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Materials Data on UH16C4(NO3)4 by Materials Project

UO2(NH4)3(CO2)4NH2OH2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve ammonium molecules; sixteen formic acid molecules; four hydroxylamine molecules; four pitchblend, uranium(iv) oxide, uranium(iv) dioxide, uranium dioxide molecules; and four water molecules.

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Materials Data on CoH20PtC4(NO3)4 by Materials Project

Pt(NH3)4CoH4(C2O5)2(H2O)2 crystallizes in the orthorhombic I222 space group. The structure is zero-dimensional and consists of four water molecules, two CoH4(C2O5)2 clusters, and two Pt(NH3)4 clusters. In each CoH4(C2O5)2 cluster, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.06 Å) and four longer (2.12 Å) Co–O bond lengths. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C4+ atom. In each Pt(NH3)4 cluster, Pt2- is bonded in a square co-planar geometry to four equivalent N3- atoms. All Pt–N bond lengths are 2.07 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

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Materials Data on ZnC4(NO3)2 by Materials Project

ZnC3(NO2)2CO2 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional and consists of four carbon dioxide molecules and one ZnC3(NO2)2 framework. In the ZnC3(NO2)2 framework, Zn2+ is bonded in an octahedral geometry to two N3- and four O2- atoms. There is one shorter (1.94 Å) and one longer (1.95 Å) Zn–N bond length. There are a spread of Zn–O bond distances ranging from 2.18–2.42 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.19 Å. The C–O bond length is 1.22 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.19 Å. The C–O bond length is 1.22 Å. In the third C4+ site, C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.17 Å. In the fourth C4+ site, C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Zn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Zn2+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one C4+ atom.

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