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DOE OSTI2020

Materials Data on Ba(SO4)2 by Materials Project

BaS2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Ba(SO3)2 framework. In the Ba(SO3)2 framework, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.81 Å. S is bonded in a trigonal non-coplanar geometry to three O atoms. All S–O bond lengths are 1.47 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ba and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one S atom.

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Materials Data on NaSbO7 by Materials Project

NaSbO5O2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one NaSbO5 framework. In the NaSbO5 framework, Na is bonded in a 4-coordinate geometry to four equivalent O atoms. There are two shorter (2.41 Å) and two longer (2.69 Å) Na–O bond lengths. Sb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Sb–O bond distances ranging from 1.87–2.45 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Sb and two equivalent O atoms. Both O–O bond lengths are 1.46 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one Sb atom. In the third O site, O is bonded in an L-shaped geometry to one Sb and one O atom.

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Materials Data on CuSnO12 by Materials Project

CuSnO4(O2)4 crystallizes in the tetragonal P4_2/nnm space group. The structure is one-dimensional and consists of eight hydrogen peroxide molecules and two CuSnO4 ribbons oriented in the (0, 0, 1) direction. In each CuSnO4 ribbon, Cu is bonded in a 12-coordinate geometry to four equivalent O atoms. All Cu–O bond lengths are 2.10 Å. Sn is bonded in a 4-coordinate geometry to four equivalent O atoms. All Sn–O bond lengths are 2.32 Å. O is bonded in a 3-coordinate geometry to one Cu, one Sn, and one O atom. The O–O bond length is 1.44 Å.

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Materials Data on LiGaO10 by Materials Project

LiGaO8O2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of eight hydrogen peroxide molecules and two LiGaO8 sheets oriented in the (0, 0, 1) direction. In each LiGaO8 sheet, there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.55 Å. In the second Li site, Li is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.90–1.97 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.71–2.10 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.40 Å) and one longer (1.53 Å) O–O bond length. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a 1-coordinate geometry to one Li and one O atom. The O–O bond length is 1.31 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ga, and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.53 Å) O–O bond length. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Ga, and one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.32 Å. In the ninth O site, O is bonded in a water-like geometry to two O atoms. In the tenth O site, O is bonded in a water-like geometry to one Ga and one O atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ga and one O atom. The O–O bond length is 1.27 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Ga atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Li and one O atom. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Li, one Ga, and one O atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one O atom. In the sixteenth O site, O is bonded in a water-like geometry to one Ga and one O atom.

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Materials Data on O2 by Materials Project

O2 is Cubic alpha N2-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules. O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å.

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Materials Data on Ni(CO)6 by Materials Project

Ni(C)2(CO)4O2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules, four hydrogen peroxide molecules, eight methane molecules, and four nickel molecules.

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Materials Data on CaB3O10 by Materials Project

(CaB3O7)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of three hydrogen peroxide molecules and one CaB3O7 sheet oriented in the (0, 0, 1) direction. In the CaB3O7 sheet, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.63 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the third B site, B is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.44 Å) and two longer (1.47 Å) B–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In the sixth O site, O is bonded in a distorted linear geometry to one Ca and one B atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom.

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Materials Data on Yb2Te(Mo3O23)2 by Materials Project

Yb2Te(Mo3O19)2(O2)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one Yb2Te(Mo3O19)2 sheet oriented in the (1, 0, 0) direction. In the Yb2Te(Mo3O19)2 sheet, Yb is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.53 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.62 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.22 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.31 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.93–2.14 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Mo, one Te, and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a trigonal planar geometry to two Mo and one O atom. The O–O bond length is 1.33 Å. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Mo atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Yb and one O atom. The O–O bond length is 1.32 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. The O–O bond length is 1.23 Å. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. The O–O bond length is 1.32 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom.

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Materials Data on Si6C8N2O19 by Materials Project

(C)2(Si6C7(NO7)2)2(O2)5 crystallizes in the orthorhombic Ima2 space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules; four methane molecules; four trioxidane molecules; and two Si6C7(NO7)2 sheets oriented in the (0, 0, 1) direction. In each Si6C7(NO7)2 sheet, there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.78 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are five inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted T-shaped geometry to one N3- and two equivalent O2- atoms. The C–N bond length is 1.55 Å. Both C–O bond lengths are 1.99 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted water-like geometry to one N3- and one O2- atom. The C–N bond length is 1.57 Å. The C–O bond length is 1.44 Å. In the third C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.61 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.43 Å. In the fifth C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to one N3- and two equivalent O2- atoms. The C–N bond length is 1.43 Å. Both C–O bond lengths are 1.40 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four C+2.50+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three C+2.50+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Si4+ and two C+2.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one C+2.50+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

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Materials Data on LaP3O14 by Materials Project

La(PO4)3O2 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one La(PO4)3 framework. In the La(PO4)3 framework, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.39–2.91 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.30 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one P atom. In the fifth O site, O is bonded in a distorted linear geometry to one La and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one La and one P atom. In the eighth O site, O is bonded in a water-like geometry to one La and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one La and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one P atom.

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Materials Data on TeMo6(NO6)4 by Materials Project

Mo6Te(NO11)2N2O2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight ammonia molecules; four hydrogen peroxide molecules; and two Mo6Te(NO11)2 ribbons oriented in the (0, 0, 1) direction. In each Mo6Te(NO11)2 ribbon, there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.12 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.42 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share a cornercorner with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mo–O bond distances ranging from 1.71–2.02 Å. N2+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.17 Å. Te4+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with two equivalent MoO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one N2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Mo6+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.

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Materials Data on Gd(NO5)3 by Materials Project

GdN3O11(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and two GdN3O11 clusters. In each GdN3O11 cluster, Gd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.74 Å. There are three 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 1.21–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.31 Å) N–O bond length. In the third 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 1.22–1.31 Å. There are eleven 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 O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in an L-shaped geometry to one Gd and one N atom. In the fourth O site, O is bonded in an L-shaped geometry to one Gd and one N atom. In the fifth O site, O is bonded in an L-shaped geometry to one Gd and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a water-like geometry to one Gd and one N atom. In the eighth O site, O is bonded in an L-shaped geometry to one Gd and one N atom. In the ninth O site, O is bonded in a single-bond geometry to one N atom. In the tenth O site, O is bonded in an L-shaped geometry to one Gd and one N atom. In the eleventh O site, O is bonded in an L-shaped geometry to one Gd and one N atom.

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Materials Data on Sn(ClO)2 by Materials Project

SnCl2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and two SnCl2 clusters. In each SnCl2 cluster, Sn is bonded in a 3-coordinate geometry to three Cl atoms. There are a spread of Sn–Cl bond distances ranging from 2.55–2.73 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Sn atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one Sn atom.

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Materials Data on CaB3O8 by Materials Project

(CaB3O7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one CaB3O7 framework. In the CaB3O7 framework, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with two equivalent CaO7 hexagonal pyramids, corners with five BO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids, a cornercorner with one BO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three equivalent CaO7 hexagonal pyramids and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.49 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms.

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Materials Data on P4Pb2O15 by Materials Project

Pb2P4O13O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Pb2P4O13 sheet oriented in the (0, 1, 0) direction. In the Pb2P4O13 sheet, there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.84 Å. In the second Pb site, Pb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Pb–O bond distances ranging from 1.99–2.27 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one P atom. In the third O site, O is bonded in a linear geometry to two Pb atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one Pb and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Pb and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Pb and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Pb and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom.

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Materials Data on Mo3Cl4O9 by Materials Project

Mo3O3Cl4(O2)3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of eighteen hydrogen peroxide molecules and three Mo3O3Cl4 sheets oriented in the (0, 0, 1) direction. In each Mo3O3Cl4 sheet, Mo is bonded to two equivalent O and three Cl atoms to form distorted edge-sharing MoCl3O2 trigonal bipyramids. There is one shorter (1.78 Å) and one longer (2.21 Å) Mo–O bond length. There are two shorter (2.47 Å) and one longer (2.56 Å) Mo–Cl bond lengths. O is bonded in a water-like geometry to two equivalent Mo atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three equivalent Mo atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Mo atoms.

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Materials Data on Cd(NO5)2 by Materials Project

Cd(NO3)2(O2)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen hydrogen peroxide molecules and eight Cd(NO3)2 clusters. In each Cd(NO3)2 cluster, Cd is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.26 Å) and two longer (2.30 Å) Cd–O bond lengths. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. 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 an L-shaped geometry to one Cd and one N atom. In the third O site, O is bonded in an L-shaped geometry to one Cd and one N atom.

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DOE OSTI2020

Materials Data on SrU2Cr2O22 by Materials Project

(SrU2Cr2O15)2(O2)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules, two trioxidane molecules, and one SrU2Cr2O15 framework. In the SrU2Cr2O15 framework, Sr is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.73 Å. There are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three CrO4 tetrahedra and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.82–2.59 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three CrO4 tetrahedra and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.82–2.59 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.92 Å) Cr–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Cr atom. In the second O site, O is bonded in a 1-coordinate geometry to one Sr, one U, and one Cr atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one Cr atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sr and one O atom. The O–O bond length is 1.31 Å. In the fifth O site, O is bonded in a distorted linear geometry to one Sr and one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Sr and one U atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a water-like geometry to two equivalent U atoms. In the tenth O site, O is bonded in a water-like geometry to two equivalent U atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one U and one Cr atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one U and one Cr atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one O atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one U and one Cr atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom.

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