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DOE OSTI2020

Materials Data on UH12(NO4)2 by Materials Project

UH8(NO3)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules and one UH8(NO3)2 cluster. In the UH8(NO3)2 cluster, U6+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.85 Å) and two longer (2.32 Å) U–O bond lengths. N1- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both N–H bond lengths are 1.03 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one N1-, and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeP6H30(NO4)6 by Materials Project

(NH4)6P6Te(HO4)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of eighteen ammonium molecules and three P6Te(HO4)6 sheets oriented in the (0, 0, 1) direction. In each P6Te(HO4)6 sheet, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ 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 bent 120 degrees geometry to two equivalent P5+ atoms. 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 CrH10C2(NO4)2 by Materials Project

CrC2H4O7NH2H2NH2O crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; four hydrogen molecules; four hydroxylamine molecules; and two CrC2H4O7 ribbons oriented in the (0, 0, 1) direction. In each CrC2H4O7 ribbon, Cr4+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.05–2.28 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.44 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.21–1.48 Å. 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr4+, one C4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cr4+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr4+, one C4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VH10S2(NO4)2 by Materials Project

VH6S2(NO3)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules and two VH6S2(NO3)2 clusters. In each VH6S2(NO3)2 cluster, V4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.12 Å) V–O bond lengths. N3+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. There are three 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 0.98 Å. In the second 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 (1.58 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to one N3+ and two O2- atoms. There is one shorter (1.55 Å) and one longer (1.81 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2H15(NO4)3 by Materials Project

V2H6O11(NH3)2NHH2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight ammonia molecules, four water molecules, and four V2H6O11 clusters. In each V2H6O11 cluster, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.02 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.22 Å. There are six 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 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. 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 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth 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 eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.37 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.42 Å. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one V5+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2P3H12(NO4)3 by Materials Project

Ga2(PO4)3(NH4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of twelve ammonium molecules and one Ga2(PO4)3 framework. In the Ga2(PO4)3 framework, Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–2.01 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO5 trigonal bipyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–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 Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VP2H8(NO4)2 by Materials Project

(NH4)2VOP2O7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of four ammonium molecules and one V(PO4)2 sheet oriented in the (1, 0, 0) direction. In the V(PO4)2 sheet, V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.64 Å) and four longer (2.01 Å) V–O bond length. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. The O–V bond length is 2.01 Å. The O–P bond length is 1.55 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. The O–V bond length is 1.64 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. Both O–P bond lengths are 1.65 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. The O–V bond length is 2.01 Å. The O–P bond length is 1.55 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. The O–P bond length is 1.55 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. The O–P bond length is 1.55 Å. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. The O–V bond length is 2.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaP3H16(NO4)3 by Materials Project

CaP3H2O11(NH4)2NH6O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four 51847-23-5 molecules; eight ammonium molecules; and two CaP3H2O11 sheets oriented in the (0, 1, 0) direction. In each CaP3H2O11 sheet, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of P–O bond distances ranging from 1.53–1.66 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH16C4(NO4)3 by Materials Project

SnC4H8(NO5)2NH4(H2O)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonium molecules, eight water molecules, and four SnC4H8(NO5)2 clusters. In each SnC4H8(NO5)2 cluster, Sn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 1.97–2.30 Å. There are four inequivalent C+3.75+ sites. In the first C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the fourth C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are two inequivalent N3- sites. In the first N3- site, 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. In the second N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.08 Å. There are eight 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- and one O2- atom. The H–O bond length is 1.72 Å. 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 single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.63 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.75+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.75+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C+3.75+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C+3.75+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+3.75+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+3.75+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C+3.75+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C+3.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrC3(NO4)3 by Materials Project

ZrC2NO7CO2NO2NO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four carbon dioxide molecules, four nitrous acid molecules, four nitroxyl molecules, and two ZrC2NO7 clusters. In each ZrC2NO7 cluster, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.00–2.32 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.38 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.21–1.41 Å. N+2.67+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.34 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Zr4+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Zr4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one N+2.67+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and one O2- atom. The O–O bond length is 1.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH6S2(NO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InS3(NO4)3 by Materials Project

(In(SO4)3)2(N2)3 crystallizes in the trigonal R3c space group. The structure is one-dimensional and consists of eighteen ammonia molecules and three In(SO4)3 ribbons oriented in the (0, 0, 1) direction. In each In(SO4)3 ribbon, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.17 Å) In–O bond lengths. S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeP2(NO4)2 by Materials Project

Ce(PO4)2N2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of eight ammonia molecules and one Ce(PO4)2 framework. In the Ce(PO4)2 framework, Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.23–2.57 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2W(NO4)2 by Materials Project

(WTe2O7)2N2(NO)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two ammonia molecules; two nitroxyl molecules; and one WTe2O7 sheet oriented in the (1, 0, 0) direction. In the WTe2O7 sheet, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one TeO4 trigonal pyramid and an edgeedge with one TeO4 trigonal pyramid. There are a spread of W–O bond distances ranging from 1.76–2.22 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.97 Å. In the second Te4+ site, Te4+ is bonded to four O2- atoms to form distorted TeO4 trigonal pyramids that share a cornercorner with one WO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Te–O bond distances ranging from 1.89–2.24 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one W6+ and one Te4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one W6+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgP2H10(NO4)2 by Materials Project

MgP2N2H8O7H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one MgP2N2H8O7 sheet oriented in the (1, 0, 0) direction. In the MgP2N2H8O7 sheet, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three PN2O2 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.19 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two equivalent PN2O2 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There is one shorter (1.66 Å) and one longer (1.68 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent PN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 33–53°. There is one shorter (1.67 Å) and one longer (1.68 Å) P–N bond length. Both P–O bond lengths are 1.52 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.04 Å. There are eight 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 1.00 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 N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NO4 by Materials Project

(NO3)2O2 is Modderite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four nitric acid molecules and four water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAl(NO4)6 by Materials Project

La(NO3)6AlO6 is Halite, Rock Salt structured and crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four AlO6 clusters and four La(NO3)6 clusters. In each AlO6 cluster, Al is bonded in an octahedral geometry to six O atoms. There is three shorter (1.84 Å) and three longer (1.85 Å) Al–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a single-bond geometry to one Al atom. In each La(NO3)6 cluster, La is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.69–2.72 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.28 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.28 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbS2(NO4)2 by Materials Project

N2Pb(SO4)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six ammonia molecules and three Pb(SO4)2 sheets oriented in the (0, 0, 1) direction. In each Pb(SO4)2 sheet, Pb2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.64 Å. S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗