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DOE OSTI2020

Materials Data on CeH16N7O19 by Materials Project

CeN5H4O17(NH4)2(H2O)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight ammonium molecules, eight water molecules, and four CeN5H4O17 clusters. In each CeN5H4O17 cluster, Ce3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Ce–O bond distances ranging from 2.56–2.73 Å. There are five inequivalent N+2.71+ sites. In the first N+2.71+ site, N+2.71+ 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 N+2.71+ site, N+2.71+ 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 N+2.71+ site, N+2.71+ 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 N+2.71+ site, N+2.71+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.29 Å) N–O bond length. In the fifth N+2.71+ site, N+2.71+ 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. There are four 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. 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. In the fourth 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 seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and one N+2.71+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one N+2.71+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Ce3+ and one N+2.71+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one N+2.71+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one N+2.71+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one N+2.71+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one N+2.71+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one N+2.71+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one N+2.71+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one N+2.71+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo6H10N2Cl14O by Materials Project

(Mo3Cl7)2(NH4)2H2O crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four ammonium molecules, two water molecules, and two Mo3Cl7 clusters. In each Mo3Cl7 cluster, there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a distorted see-saw-like geometry to four Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.48–2.92 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.41–2.61 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.40–2.65 Å. In the fourth Mo2+ site, Mo2+ is bonded in a distorted see-saw-like geometry to four Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.49–2.95 Å. In the fifth Mo2+ site, Mo2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are one shorter (2.46 Å) and two longer (2.55 Å) Mo–Cl bond lengths. In the sixth Mo2+ site, Mo2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.45–2.58 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3U2H28S10N9O44 by Materials Project

(Na3U2(S5O21)2)2(N2)3(NH4)12(H2O)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of three ammonia molecules; six ammonium molecules; two water molecules; and one Na3U2(S5O21)2 ribbon oriented in the (1, 0, 0) direction. In the Na3U2(S5O21)2 ribbon, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.83 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.72 Å. U is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of U–O bond distances ranging from 1.81–2.80 Å. There are five inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one Na and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Na, one U, and one S atom. In the sixth O site, O is bonded in a water-like geometry to one U and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Na and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one Na and one S atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Na, one U, and one S atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the fourteenth O site, O is bonded in a single-bond geometry to one S atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one U and one S atom. In the sixteenth O site, O is bonded in a single-bond geometry to one S atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to one U and one S atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the nineteenth O site, O is bonded in a single-bond geometry to one S atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the twenty-first O site, O is bonded in a water-like geometry to one U and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3H8S4(NO8)2 by Materials Project

Cu3(SO4)4(NH4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of eight ammonium molecules and one Cu3(SO4)4 framework. In the Cu3(SO4)4 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.29 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. There are three inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrH16N7O19 by Materials Project

PrN5H4O17(NH4)2(H2O)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight ammonium molecules, eight water molecules, and four PrN5H4O17 clusters. In each PrN5H4O17 cluster, Pr3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Pr–O bond distances ranging from 2.55–2.75 Å. There are five inequivalent N+2.71+ sites. In the first N+2.71+ site, N+2.71+ 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 N+2.71+ site, N+2.71+ 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 N+2.71+ site, N+2.71+ 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 N+2.71+ site, N+2.71+ 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 fifth N+2.71+ site, N+2.71+ 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. There are four 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. 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. In the fourth 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 seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and one N+2.71+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N+2.71+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one N+2.71+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N+2.71+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one N+2.71+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N+2.71+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one N+2.71+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N+2.71+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one N+2.71+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N+2.71+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H18Se3(NO3)4 by Materials Project

(NH4)4H2(SeO4)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight ammonium molecules and two H2(SeO4)3 clusters. In each H2(SeO4)3 cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.76 Å. In the third Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.77 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgH16(Br3N2)2 by Materials Project

(NH4)4HgBr6 is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of eight ammonium molecules and two HgBr6 clusters. In each HgBr6 cluster, Hg2+ is bonded in a distorted octahedral geometry to six Br1- atoms. There are two shorter (2.55 Å) and four longer (3.24 Å) Hg–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo6H10N2Cl14O by Materials Project

(Mo3Cl7)2(NH4)2H2O crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight ammonium molecules, four water molecules, and four Mo3Cl7 clusters. In each Mo3Cl7 cluster, there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are one shorter (2.47 Å) and two longer (2.54 Å) Mo–Cl bond lengths. In the second Mo2+ site, Mo2+ is bonded in a 3-coordinate geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.44–3.11 Å. In the third Mo2+ site, Mo2+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.41–2.53 Å. In the fourth Mo2+ site, Mo2+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.45–2.54 Å. In the fifth Mo2+ site, Mo2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.46–2.55 Å. In the sixth Mo2+ site, Mo2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are one shorter (2.44 Å) and two longer (2.55 Å) Mo–Cl bond lengths. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH20S6N5O9 by Materials Project

Ag(S2O3)3(NH4)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty ammonium molecules and two Ag(S2O3)3 clusters. In each Ag(S2O3)3 cluster, Ag1+ is bonded to four S2- atoms to form edge-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.78 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. The S–S bond length is 2.06 Å. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. The S–S bond length is 2.03 Å. All S–O bond lengths are 1.49 Å. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. The S–S bond length is 2.04 Å. There is two shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Ag1+ and one S2- atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one S2- atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Ag1+ and one S2- atom. There are nine 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 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 single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH9(NO2)2 by Materials Project

(NH4)2HPO4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonium molecules and two NH4HPO4 ribbons oriented in the (1, 0, 0) direction. In each NH4HPO4 ribbon, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are five 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- and one O2- atom. The H–O bond length is 1.71 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Si2H8N2O9 by Materials Project

(AlSiO4)4(NH4)4O2 is quartz (alpha)-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of eight ammonium molecules, four water molecules, and one AlSiO4 framework. In the AlSiO4 framework, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 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 four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFeH8(NF3)2 by Materials Project

(NH4)2NaFeF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonium molecules and one NaFeF6 framework. In the NaFeF6 framework, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.40 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 1.90 Å. F1- is bonded in a linear geometry to one Na1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2H8N2O7 by Materials Project

(NH4)2Cr2O7 is beta Plutonium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ammonium molecules and four Cr2O7 clusters. In each Cr2O7 cluster, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cr6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3P6H42N12O25 by Materials Project

(GeP2H6(NO4)2)6(NH4)12O2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of twelve ammonium molecules; two water molecules; and two GeP2H6(NO4)2 ribbons oriented in the (0, 1, 0) direction. In each GeP2H6(NO4)2 ribbon, there are two inequivalent Ge sites. In the first Ge site, Ge is bonded to two equivalent N and four equivalent O atoms to form GeN2O4 octahedra that share corners with four equivalent PO4 tetrahedra. Both Ge–N bond lengths are 1.99 Å. All Ge–O bond lengths are 1.90 Å. In the second Ge site, Ge is bonded to two equivalent N and four O atoms to form GeN2O4 octahedra that share corners with four PO4 tetrahedra. Both Ge–N bond lengths are 1.99 Å. All Ge–O bond lengths are 1.90 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two GeN2O4 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GeN2O4 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are two inequivalent N sites. In the first N site, N is bonded in a distorted trigonal non-coplanar geometry to one Ge and three H atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the second N site, N is bonded in a distorted trigonal non-coplanar geometry to one Ge and three H atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. There are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ge and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ge and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ge and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaH16N7O19 by Materials Project

LaN5H4O17(NH4)2(H2O)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight ammonium molecules, eight water molecules, and four LaN5H4O17 clusters. In each LaN5H4O17 cluster, La3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.58–2.76 Å. There are five inequivalent N+2.71+ sites. In the first N+2.71+ site, N+2.71+ 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 N+2.71+ site, N+2.71+ 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 N+2.71+ site, N+2.71+ 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 N+2.71+ site, N+2.71+ 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 fifth N+2.71+ site, N+2.71+ 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. There are four 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth 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 seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N+2.71+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one La3+ and one N+2.71+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one La3+ and one N+2.71+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N+2.71+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N+2.71+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one La3+ and one N+2.71+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N+2.71+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N+2.71+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one N+2.71+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N+2.71+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N+2.71+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3CrH80S8(NO7)8 by Materials Project

CrH12(SO7)2(ZnH12(SO7)2)3(NH4)8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight ammonium molecules, one CrH12(SO7)2 cluster, and three ZnH12(SO7)2 clusters. In the CrH12(SO7)2 cluster, Cr is bonded in an octahedral geometry to six O atoms. There are a spread of Cr–O bond distances ranging from 2.10–2.27 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Cr and two H atoms. In the second O site, O is bonded in a distorted single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Cr and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Cr and two H atoms. In each ZnH12(SO7)2 cluster, Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.16 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. In the second O site, O is bonded in a distorted single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one H and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8RuN3Cl5O by Materials Project

RuNOCl5(NH4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight ammonium molecules and four RuNOCl5 clusters. In each RuNOCl5 cluster, Ru2+ is bonded in an octahedral geometry to one N1- and five Cl1- atoms. The Ru–N bond length is 1.74 Å. There are a spread of Ru–Cl bond distances ranging from 2.38–2.42 Å. N1- is bonded in a linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one N1- atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrH20S4N5O16 by Materials Project

PrNH4S4O16(NH4)4 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of sixteen ammonium molecules and two PrNH4S4O16 ribbons oriented in the (0, 0, 1) direction. In each PrNH4S4O16 ribbon, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.83 Å. N+3.40+ is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.05 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+3.40+ and one O2- atom. The H–O bond length is 1.69 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+3.40+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+3.40+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+3.40+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fourth S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S2- atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗