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DOE OSTI2020

Materials Data on Re3Se4O9 by Materials Project

Re3Se4O3(O2)3 crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of eighteen hydrogen peroxide molecules and three Re3Se4O3 clusters. In each Re3Se4O3 cluster, Re+6.67+ is bonded in a distorted single-bond geometry to four Se+0.50- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.52–2.54 Å. The Re–O bond length is 1.70 Å. There are two inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to three equivalent Re+6.67+ atoms. In the second Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to three equivalent Re+6.67+ atoms. O2- is bonded in a single-bond geometry to one Re+6.67+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NaTi2SiH4O9 by Materials Project

(NaTi2SiO7)2(H2)2(H2O)2O2 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional and consists of four hydrogen molecules, two hydrogen peroxide molecules, four water molecules, and one NaTi2SiO7 framework. In the NaTi2SiO7 framework, Na is bonded in a 6-coordinate geometry to four equivalent O atoms. All Na–O bond lengths are 2.48 Å. Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.24 Å. Si is bonded in a tetrahedral geometry to four equivalent O atoms. All Si–O bond lengths are 1.64 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti atoms. In the third O site, O is bonded in a linear geometry to two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
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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 two-dimensional and consists of four hydrogen peroxide molecules and one SnCl2 sheet oriented in the (1, 0, 0) direction. In the SnCl2 sheet, Sn is bonded in a distorted rectangular see-saw-like geometry to four Cl atoms. There are a spread of Sn–Cl bond distances ranging from 2.61–3.02 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 water-like geometry to two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Re3S4O8F by Materials Project

(Re3S4O7F)2O2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and two Re3S4O7F ribbons oriented in the (1, 0, 2) direction. In each Re3S4O7F ribbon, there are three inequivalent Re+5.67+ sites. In the first Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to four S and one F1- atom. There are a spread of Re–S bond distances ranging from 2.36–2.43 Å. The Re–F bond length is 1.97 Å. In the second Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are a spread of Re–S bond distances ranging from 2.35–2.51 Å. The Re–O bond length is 1.72 Å. In the third Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are a spread of Re–S bond distances ranging from 2.40–2.45 Å. The Re–O bond length is 1.73 Å. There are four inequivalent S sites. In the first S site, S is bonded in a 3-coordinate geometry to three Re+5.67+ atoms. In the second S site, S is bonded in a 4-coordinate geometry to three Re+5.67+ atoms. In the third S site, S is bonded in a 3-coordinate geometry to three Re+5.67+ atoms. In the fourth S site, S is bonded in a 3-coordinate geometry to three Re+5.67+ atoms. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.32 Å) and one longer (2.12 Å) O–O bond length. In the second O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ and one O2- atom. The O–O bond length is 2.96 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.23 Å) and one longer (3.09 Å) O–O bond lengths. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.32 Å) and one longer (2.11 Å) O–O bond length. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four O2- atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two O2- atoms. F1- is bonded in a single-bond geometry to one Re+5.67+ atom.

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Materials Data on RbMg(BrO2)3 by Materials Project

RbMgO4Br3O2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two RbMgO4Br3 sheets oriented in the (0, 1, 0) direction. In each RbMgO4Br3 sheet, Rb1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.80 Å) and two longer (3.24 Å) Rb–O bond lengths. Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.02 Å) Mg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mg2+, and one Br3+ atom. The O–Br bond length is 1.88 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mg2+, and one Br3+ atom. The O–Br bond length is 1.81 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a linear geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on MgH16C4S4N2(O4F3)4 by Materials Project

MgN2H10S4(O5F)2(CHF3)2(CF2)2(H2O)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four difluoromethane molecules, four fluoroform molecules, four hydrogen peroxide molecules, four water molecules, and two MgN2H10S4(O5F)2 clusters. In each MgN2H10S4(O5F)2 cluster, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.05 Å) Mg–O bond lengths. N5+ is bonded in a trigonal planar geometry to one H1+, one S, and one O2- atom. The N–H bond length is 1.44 Å. The N–S bond length is 1.70 Å. The N–O bond length is 1.22 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.58 Å. 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 (1.59 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to one N5+ and one F1- atom. The H–F bond length is 1.04 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one S atom. The H–S bond length is 1.36 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.81 Å. In the second S site, S is bonded in a distorted water-like geometry to one N5+ and one H1+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Mg2+ and one S atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, one H1+, and one S atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. F1- is bonded in a distorted single-bond geometry to two H1+ atoms.

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Materials Data on ThP2H2CO8 by Materials Project

Th(PO3)2CH2O2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four hydrogen peroxide;methane molecules and one Th(PO3)2 framework. In the Th(PO3)2 framework, Th4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Th–O bond distances ranging from 2.28–2.37 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All P–O bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.55 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 Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Tc(ClO)6 by Materials Project

TcCl6(O2)3 is alpha Pu-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hexachlorotechnetium molecule and three hydrogen peroxide molecules.

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Materials Data on Nd2C3O17 by Materials Project

Nd2C2O11CO2(O2)2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four carbon dioxide molecules; eight hydrogen peroxide molecules; and two Nd2C2O11 sheets oriented in the (0, 0, 1) direction. In each Nd2C2O11 sheet, there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.62 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.69 Å. C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to one Nd and one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the fourth O site, O is bonded in an L-shaped geometry to one Nd and one O atom. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the sixth O site, O is bonded in a water-like geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca2Cd3(Cl5O9)2 by Materials Project

Ca2Cd3(O7Cl5)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Ca2Cd3(O7Cl5)2 framework. In the Ca2Cd3(O7Cl5)2 framework, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.91 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a square co-planar geometry to four Cl atoms. There are two shorter (2.46 Å) and two longer (2.71 Å) Cd–Cl bond lengths. In the second Cd site, Cd is bonded to six Cl atoms to form distorted edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.61–2.79 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.62 Å. In the third 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 fourth O site, O is bonded in a trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.66 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.64 Å. In the sixth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. In the seventh O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 1.98 Å. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one Cd and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one Cd and one O atom. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Cd atoms. In the fourth Cl site, Cl is bonded in a water-like geometry to two Cd atoms. In the fifth Cl site, Cl is bonded in a bent 120 degrees geometry to one Cd and one O atom.

36 MATERIALS SCIENCE↗
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Materials Data on Na4CuP6H22(N3O11)2 by Materials Project

Na4CuP6H22(N3O10)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one Na4CuP6H22(N3O10)2 framework. In the Na4CuP6H22(N3O10)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.36 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two PN2O2 tetrahedra, an edgeedge with one NaO6 octahedra, and a faceface with one CuO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four PN2O2 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.46 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+2.33- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two PN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. There is one shorter (1.67 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 N+2.33- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.69 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the third P5+ site, P5+ is bonded to two N+2.33- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two PN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. Both P–N bond lengths are 1.68 Å. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. There are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- 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 N+2.33- site, N+2.33- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.04 Å. In the third N+2.33- site, N+2.33- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. 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. In the fifth 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 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 1.00 Å. In the eighth 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 ninth 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 tenth 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 eleventh 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 ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to 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 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Cu2+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on MgCd2(ClO2)6 by Materials Project

MgCd2(O4Cl3)2(O2)2 crystallizes in the orthorhombic Fdd2 space group. The structure is two-dimensional and consists of sixteen hydrogen peroxide molecules and four MgCd2(O4Cl3)2 sheets oriented in the (0, 0, 1) direction. In each MgCd2(O4Cl3)2 sheet, Mg is bonded in a tetrahedral geometry to four O atoms. There are two shorter (1.98 Å) and two longer (2.08 Å) Mg–O bond lengths. Cd is bonded to five Cl atoms to form distorted edge-sharing CdCl5 square pyramids. There are a spread of Cd–Cl bond distances ranging from 2.54–3.06 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.63 Å. In the second O site, O is bonded in a water-like geometry to one Mg and one O atom. The O–O bond length is 1.39 Å. In the third 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 fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one Cd and one O atom. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Cd atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two equivalent Cd atoms.

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Materials Data on WO5 by Materials Project

WO5 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two WO3 ribbons oriented in the (0, 1, 0) direction. In each WO3 ribbon, W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.73–2.18 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent W atoms. In the second O site, O is bonded in a single-bond geometry to one W atom. In the third O site, O is bonded in a single-bond geometry to one W atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cd(NO4)2 by Materials Project

Cd(NO3)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two Cd(NO3)2 sheets oriented in the (0, 0, 1) direction. In each Cd(NO3)2 sheet, Cd is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.51 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 1.23–1.31 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 1.26–1.28 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Cd and one N atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a water-like geometry to one Cd and one N atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cd and one N atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Cd and one N atom.

36 MATERIALS SCIENCE↗
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Materials Data on InPO6 by Materials Project

(InPO5)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one InPO5 framework. In the InPO5 framework, In is bonded to five O atoms to form InO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.08–2.31 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent InO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.70 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one In and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one In, one P, and one O atom. The O–O bond length is 1.49 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one In and one P atom. In the fifth O site, O is bonded in a water-like geometry to one In and one O atom.

36 MATERIALS SCIENCE↗
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Materials Data on CaSO6 by Materials Project

CaSO4O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two CaSO4 sheets oriented in the (0, 1, 0) direction. In each CaSO4 sheet, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent SO4 tetrahedra, edges with two equivalent CaO6 pentagonal pyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one S atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one S atom. In the third O site, O is bonded in a water-like geometry to one Ca and one S atom. In the fourth O site, O is bonded in a water-like geometry to one Ca and one S atom.

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Materials Data on Cd(CO)6 by Materials Project

CdC4(CO)2(O2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four divinylcadmium molecules, eight formaldehyde molecules, four hydrogen peroxide molecules, and eight water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si6O13 by Materials Project

(Si24O43)2(O2)9 crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules, one water molecule, and one Si24O43 framework. In the Si24O43 framework, there are twelve inequivalent Si sites. In the first Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the third Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si site, Si is bonded to five O atoms to form SiO5 tetrahedra that share a cornercorner with one SiO4 tetrahedra and an edgeedge with one SiO5 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–2.36 Å. In the fifth Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the eighth Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the ninth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) Si–O bond length. In the tenth Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the eleventh Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. All Si–O bond lengths are 1.64 Å. In the twelfth Si site, Si is bonded to four O 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 twenty-five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a distorted linear geometry to two equivalent Si and one O atom. The O–O bond length is 1.55 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two equivalent Si and one O atom. In the eighteenth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms.

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