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DOE OSTI2020

Materials Data on NdC3O10 by Materials Project

Nd(CO3)2CO2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four carbon dioxide molecules; four hydrogen peroxide molecules; and one Nd(CO3)2 sheet oriented in the (0, 0, 1) direction. In the Nd(CO3)2 sheet, Nd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.46 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.25 Å) and one longer (1.41 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one C atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one C atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Nd and one C atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Nd and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Nd, one C, and one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Nd and one C atom.

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Materials Data on Ca3MnH3(SO7)2 by Materials Project

(Ca3Mn(SO7)2)2(H2)3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional and consists of six hydrogen molecules and one Ca3Mn(SO7)2 framework. In the Ca3Mn(SO7)2 framework, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent SO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.29–2.42 Å. Mn7+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share edges with six equivalent CaO6 pentagonal pyramids. All Mn–O bond lengths are 1.88 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CaO6 pentagonal pyramids. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Mn7+ atom.

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Materials Data on Yb3H by Materials Project

(Yb)6H2 crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two hydrogen molecules and six ytterbium molecules.

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Materials Data on UH5Se2O9 by Materials Project

UHSe2O9(H2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight hydrogen molecules and one UHSe2O9 sheet oriented in the (-1, 0, 2) direction. In the UHSe2O9 sheet, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.47 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.63–1.70 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.79 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U5+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one U5+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Se4+ atom.

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Materials Data on Ba(H9O5)2 by Materials Project

Ba(HO)10(H2)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of sixteen hydrogen molecules and two Ba(HO)10 ribbons oriented in the (0, 1, 0) direction. In each Ba(HO)10 ribbon, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.49–2.97 Å. There are ten 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 (1.59 Å) H–O bond length. 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 (1.66 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. In the fifth 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 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 1.01 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ba2+, one H1+, and one O2- atom. The O–O bond length is 1.49 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.30 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, one H1+, and one O2- atom. The O–O bond length is 1.42 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and one O2- atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one H1+, and one O2- atom.

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Materials Data on MnRe2(HO5)2 by Materials Project

Mn(ReO5)2H2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two hydrogen molecules and two Mn(ReO5)2 ribbons oriented in the (0, 1, 0) direction. In each Mn(ReO5)2 ribbon, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There is two shorter (1.73 Å) and two longer (1.78 Å) Re–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent ReO4 tetrahedra. There are two shorter (1.95 Å) and four longer (2.06 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Re7+ and one Mn4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.

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Materials Data on Be3Al2Si6HO18 by Materials Project

(Be3Al2Si6O18)2H2 crystallizes in the hexagonal P6/mcc space group. The structure is three-dimensional and consists of two hydrogen molecules and one Be3Al2Si6O18 framework. In the Be3Al2Si6O18 framework, Be is bonded to four equivalent O atoms to form distorted BeO4 trigonal pyramids that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. All Be–O bond lengths are 1.67 Å. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent BeO4 trigonal pyramids. All Al–O bond lengths are 1.93 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent SiO4 tetrahedra, and corners with two equivalent BeO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.61 Å) and two longer (1.64 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Be, one Al, and one Si atom. In the second O site, O is bonded in a linear geometry to two equivalent Si atoms.

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Materials Data on HPd3 by Materials Project

(Pd)6H2 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two hydrogen molecules and one Pd framework. In the Pd framework, there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to eight Pd atoms. There are four shorter (2.64 Å) and four longer (2.78 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

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Materials Data on Nb(Br3O)2 by Materials Project

NbBr4O2(Br)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is zero-dimensional and consists of two bromine molecules, two hydrogen peroxide molecules, and two tetrabromoniobium molecules.

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Materials Data on Li(HoS2)3 by Materials Project

HoLi(HoS2)2(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two holmium molecules; four hydrogen sulfide molecules; and one Li(HoS2)2 sheet oriented in the (0, 0, 1) direction. In the Li(HoS2)2 sheet, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S+1.67- atoms. All Li–S bond lengths are 2.47 Å. Ho3+ is bonded in a linear geometry to two equivalent S+1.67- atoms. Both Ho–S bond lengths are 2.51 Å. S+1.67- is bonded in a distorted linear geometry to one Li1+ and one Ho3+ atom.

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Materials Data on CaB5H4O9 by Materials Project

(CaB5HO9)2(H2)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four molecular hydrogen molecules and two CaB5HO9 sheets oriented in the (0, 1, 0) direction. In each CaB5HO9 sheet, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.50–2.79 Å. There are five inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the fifth 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 1.35–1.42 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the third O site, O is bonded in a distorted water-like geometry to two equivalent Ca and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth 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 CaAl2Si4(HO6)2 by Materials Project

CaAl2Si4O12H2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of eight hydrogen molecules and one CaAl2Si4O12 framework. In the CaAl2Si4O12 framework, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.31 Å. 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 is two shorter (1.73 Å) and two longer (1.81 Å) Al–O bond length. 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 1.73–1.81 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 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 two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. 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 distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. 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 3-coordinate geometry to one Ca2+, 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 distorted trigonal planar geometry to one Ca2+, 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. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

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Materials Data on Na2H2WO4 by Materials Project

(Na2WHO4)2H2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight hydrogen molecules and one Na2WHO4 framework. In the Na2WHO4 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one H1+ and three O2- atoms. The Na–H bond length is 2.59 Å. There are a spread of Na–O bond distances ranging from 2.26–2.31 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.69 Å. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. W4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.81–1.85 Å. H1+ is bonded in a water-like geometry to two Na1+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one W4+ atom to form distorted edge-sharing ONa3W trigonal pyramids. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one W4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one W4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one W4+ atom.

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Materials Data on C4NCl2 by Materials Project

CCN(CCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight chloromethane molecules, four hydrogen cyanide molecules, and four methane molecules.

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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 K2MoHOF5 by Materials Project

(K4Mo2H(OF5)2)2H2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two hydrogen molecules and one K4Mo2H(OF5)2 framework. In the K4Mo2H(OF5)2 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to one H1+, one O2-, and five F1- atoms. The K–H bond length is 3.03 Å. The K–O bond length is 2.75 Å. There are a spread of K–F bond distances ranging from 2.60–2.79 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.84–3.27 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.89–3.04 Å. Mo4+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Mo–O bond length is 1.73 Å. There are a spread of Mo–F bond distances ranging from 2.00–2.07 Å. H1+ is bonded in a bent 120 degrees geometry to two equivalent K1+ atoms. O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Mo4+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo4+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo4+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo4+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo4+ atom.

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Materials Data on SnH4 by Materials Project

SnH4 is Cyanogen Chloride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two hydrogen molecules and two snh2 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.

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