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At least 19 records

La 4 Co 4 X ( X = Pb , Bi , Sb ) : A demonstration of antagonistic pairs as a route to quasi-low-dimensional ternary compounds

We outline how pairs of strongly immiscible elements, referred to here as antagonistic pairs, can be used to synthesize ternary compounds with low or quasi-reduced-dimensional motifs intrinsically built into their crystal structures. By identifying third elements that are mutually compatible with a given antagonistic pair, ternary compounds can be formed in which the third element segregates the immiscible atoms into spatially separated substructures. Quasi-low-dimensional structural units, such as sheets, chains, or clusters are a natural consequence of the immiscible atoms seeking to avoid close contact in the solid state. Further, as proof of principle, we present the discovery, crystal growth, and basic physical properties of La 4 ⁢Co 4 ⁢$\mathrm{X}$ (X = Pb, Bi, Sb), a family of intermetallic compounds based on the antagonistic pairs Co-Pb and Co-Bi. La 4 ⁢Co 4 ⁢$\mathrm{X}$ adopts an orthorhombic crystal structure (space group Pbam) containing quasi-two-dimensional Co slabs and La-X polyhedra that stack in an alternating manner along the α axis. Consistent with our proposal, the La atoms separate the Co and X substructures, ensuring there are no direct contacts between the members of the immiscible (antagonistic) pair. Within the Co slabs, the atoms occupy the vertices of corner sharing tetrahedra and triangles, and this bonding motif produces narrow electronic bands near the Fermi level that favor magnetism. The Co is moment bearing in each La 4 ⁢Co 4 $\mathrm{X}$ compound studied, and we show that whereas La 4 ⁢Co 4 ⁢Pb behaves as a three-dimensional antiferromagnet with T N =220K, La 4 ⁢Co 4 ⁢Bi and La 4⁢ Co 4 ⁢Sb have behavior consistent with low-dimensional magnetic coupling and ordering, with T N =153K and 143 K, respectively. In addition to the Pb-, Bi-, and Sb-based La 4 ⁢Co 4 ⁢$\mathrm{X}$ compounds, we also were likely able to produce an analogous La 4 ⁢Co 4 ⁢Sn in polycrystalline form, although we were unable to isolate single crystals. We anticipate that identifying and using mutually compatible third elements together with an antagonistic pair represents a generalizable design principle for discovering new materials and new structure types containing low-dimensional substructures.

36 MATERIALS SCIENCE↗

Access to Perfluorometallacyclopentane Complexes of Cobalt through the [(MeCN) 4 Co(C 4 F 8 )][PF 6 ] Precursor

Here, the acetonitrile ligands in [(MeCN) 4 Co(C 4 F 8 )][PF 6 ] were found to be labile toward ligand substitution reactions, allowing for the preparation of [(MeCN)(tpy)Co(C 4 F 8 )][PF 6 ], [(tpy)CoBr(C 4 F 8 )], [(bpy) 2 Co(C 4 F 8 )][PF 6 ], and [(cis-κ 2 -pym-PPh 2 ) 2 Co(C 4 F 8 )][PF 6 ] (tpy = 2,2':6',2"-terpyridine, bpy = 2,2'-bipyridine, and pym-PPh 2 = diphenyl(2-pyrimidyl)phosphine). All of the aforementioned complexes have been structurally characterized by X-ray diffraction. Additionally, an improved procedure for the preparation of [(MeCN) 4 Co(C 4 F 8 )][X] (X = PF 6 or BF 4 ) is reported.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ironing out the transition metal contribution to the magnetism of the n = 3 members of the homologous series Pr n +1 M n Ge 3 n +1 (M = Fe, Co): Pr 4 Fe 3 Ge 10 vs. Pr 4 Co 3 Ge 10

The Ln n+1 M n X 3n+1 (Ln = lanthanide, M = transition metal, and X = tetrel) homologous series provides a platform to study collective phenomena in quantum materials. Here, in this work, we compare the crystal growth, structure, and magnetic properties of the n = 3 members of the Pr n+1 M n Ge 3n+1 (M = Fe, Co) analogues, Pr 4 Fe 3 Ge 10 (a = 4.3207 (10) Å, b = 35.523 (8) Å, c = 4.2982 (15) Å, and V = 659.7 (3) Å 3 ) and Pr 4 Co 3 Ge 10 (a = 4.3091 (12) Å, b = 35.750 (9) Å, c = 4.2807 (11) Å, and V = 659.4 (3) Å 3 ). We determined that the ideal flux growth conditions for each compound are highly dependent on the concentration of Sn flux and quench temperature. Pr 4 Fe 3 Ge 10 orders ferromagnetically at 10 K along the c-direction while Pr 4 Co 3 Ge 10 orders antiferromagnetically at 16 K along the b-direction. For both compounds, we observed a magnetic moment higher than that expected for only Pr 3+ ions (3.58 µ B /Pr), implying that the transition metal ions contribute to magnetic ordering (3.91, 3.48, and 3.69 µ B /Pr for Pr 4 Fe 3 Ge 10 , and 3.76, 4.04, and 3.83 µ B /Pr for Pr 4 Co 3 Ge 10 measured along the a-, b-, and c-directions, respectively). Moreover, the zero-field Mössbauer spectrum obtained at 4.2 K for Pr 4 Fe 3 Ge 10 demonstrates that the iron sites participate in magnetic ordering.

36 MATERIALS SCIENCE↗

Electrochemical studies of a high voltage Na 4 Co 3 (PO 4 ) 2 P 2 O 7 –MWCNT composite through a selected stable electrolyte

Na 4 Co 3 (PO 4 ) 2 P 2 O 7 –MWCNT composites in 1 M NaPF 6 in EC:DMC electrolytes deliver stable discharge capacities of 80 mA h g −1 and 78 mA h g −1 at normal and elevated temperatures, respectively. In a full cell configuration vs. NaTi 2 (PO 4 ) 3 –MWCNT, they deliver an initial discharge capacity of 78 mA h g −1 at 0.2C rate.

25 ENERGY STORAGE↗

The metal-carbonyl bond in Ni(CO)4 and Fe(CO)5 - A clear-cut analysis

A detailed analysis of the metal-carbonyl bonding in Ni(CO)4 and Fe(CO)5, based on the newly developed contained space orbital variation (CSOV) method, is carried out to investigate various contributing factors to the interaction. Three aspects about the metal-CO interaction are presented: (1) the frozen orbital repulsion between the metal 4s and the CO is large; (2) the metal to CO pi donation is energetically much more important than the CO to the metal sigma donation; and (3) the metal 4s and 4p orbitals make a very small contribution (smaller than 0.4 eV) to the interaction energy; the largest portion of this contribution arises from the CO to metal sigma donation.

Bauschlicher, C. W., Jr.↗

A comparison of the bonding in Cr(NO)4 and Ni(CO)4

The bonding in Cr(NO)4 is very ionic, with about 1.5 electrons donated from the Cr to the NO 2pi orbitals. There is also a NO sigma donation of about 0.5 electrons to the Cr, yielding a net charge of Cr of about 1. A large MCSCF expansion is needed to describe both the ionic and covalent contributions to the Cr 3d-NO 2pi bonding. This bonding is compared to that in the isoelectronic Ni(CO)4.

Bauschlicher, C. W., Jr.↗

Materials Data on Os(CO)4 by Materials Project

Os(CO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve Os(CO)4 clusters. In four of the Os(CO)4 clusters, Os2- is bonded in a see-saw-like geometry to four C+2.50+ atoms. There is two shorter (1.91 Å) and two longer (1.96 Å) Os–C bond length. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In eight of the Os(CO)4 clusters, Os2- is bonded in a see-saw-like geometry to four C+2.50+ atoms. There are a spread of Os–C bond distances ranging from 1.90–1.96 Å. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Os(CO)4 by Materials Project

Os(CO)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight Os(CO)4 clusters. In four of the Os(CO)4 clusters, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.50+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.96 Å. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In four of the Os(CO)4 clusters, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.50+ atoms. There are a spread of Os–C bond distances ranging from 1.90–1.96 Å. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom.

36 MATERIALS SCIENCE↗

Materials Data on MnPH2(CO)4 by Materials Project

Mn(CO)4PH2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of six phosphine molecules and six Mn(CO)4 clusters. In two of the Mn(CO)4 clusters, Mn2+ is bonded in a rectangular see-saw-like geometry to four C+0.25- atoms. There is two shorter (1.82 Å) and two longer (1.86 Å) Mn–C bond length. There are two inequivalent C+0.25- sites. In the first C+0.25- site, C+0.25- is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.25- site, C+0.25- is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom. In four of the Mn(CO)4 clusters, Mn2+ is bonded in a rectangular see-saw-like geometry to four C+0.25- atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.86 Å. There are four inequivalent C+0.25- sites. In the first C+0.25- site, C+0.25- is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.25- site, C+0.25- is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.25- site, C+0.25- is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.25- site, C+0.25- is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom.

36 MATERIALS SCIENCE↗

Materials Data on FeB6(CO)4 by Materials Project

(B)6Fe(CO)4 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of forty-eight boron molecules and eight Fe(CO)4 clusters. In each Fe(CO)4 cluster, Fe3+ is bonded in a see-saw-like geometry to four C+3.25- atoms. There are a spread of Fe–C bond distances ranging from 1.79–1.82 Å. There are four inequivalent C+3.25- sites. In the first C+3.25- site, C+3.25- is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+3.25- site, C+3.25- is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+3.25- site, C+3.25- is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+3.25- site, C+3.25- is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.25- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.25- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.25- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+3.25- atom.

36 MATERIALS SCIENCE↗

Materials Data on CoAg(CO)4 by Materials Project

CoAg(CO)4 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two CoAg(CO)4 clusters. there are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a 4-coordinate geometry to two equivalent Ag1+ and four C+1.50+ atoms. Both Co–Ag bond lengths are 2.62 Å. There is two shorter (1.77 Å) and two longer (1.78 Å) Co–C bond length. In the second Co1+ site, Co1+ is bonded in a 4-coordinate geometry to two equivalent Ag1+ and four C+1.50+ atoms. Both Co–Ag bond lengths are 2.62 Å. All Co–C bond lengths are 1.78 Å. Ag1+ is bonded in a 2-coordinate geometry to two Co1+ and two equivalent Ag1+ atoms. There are one shorter (3.02 Å) and one longer (3.05 Å) Ag–Ag bond lengths. There are five inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.50+ site, C+1.50+ is bonded in a distorted single-bond geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Ba(CO)4 by Materials Project

Ba(CO)4 crystallizes in the tetragonal I4/mcm space group. The structure is two-dimensional and consists of two Ba(CO)4 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.81 Å. C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C+1.50+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Cu(CO)4 by Materials Project

Cu(CO)4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Cu(CO)4 ribbons oriented in the (0, 0, 1) direction. Cu2+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.50 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+1.50+ atom.

36 MATERIALS SCIENCE↗

Materials Data on KBa4Au(CO)4 by Materials Project

KBa4Au(CO)4 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two KBa4Au(CO)4 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a square co-planar geometry to two equivalent C and four equivalent O2- atoms. Both K–C bond lengths are 2.97 Å. All K–O bond lengths are 2.36 Å. Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ba–O bond lengths are 2.85 Å. Au1- is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.00 Å. There are two inequivalent C sites. In the first C site, C is bonded in a linear geometry to one K1+ and one C atom. The C–C bond length is 1.27 Å. In the second C site, C is bonded in a single-bond geometry to one C atom. O2- is bonded to one K1+, four equivalent Ba2+, and one Au1- atom to form a mixture of distorted edge, face, and corner-sharing OKBa4Au octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

Materials Data on Sn(CO)4 by Materials Project

Sn(CO)4 crystallizes in the orthorhombic Iba2 space group. The structure is one-dimensional and consists of eight Sn(CO)4 ribbons oriented in the (1, 0, 0) direction. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.17–2.53 Å. There are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.34 Å) C–O bond length. In the second C+1.50+ site, C+1.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.34 Å) C–O bond length. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.84 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and two C+1.50+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and two C+1.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn2+ and one C+1.50+ atom.

36 MATERIALS SCIENCE↗

Materials Data on SnH8(CO)4 by Materials Project

SnH8(CO)4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two SnH8(CO)4 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded in an octahedral geometry to two C+0.50- and four O2- atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Sn–C bond lengths. There are two shorter (2.30 Å) and two longer (2.32 Å) Sn–O bond lengths. There are three inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a distorted trigonal non-coplanar geometry to one Sn2+ and three H1+ atoms. All C–H bond lengths are 1.09 Å. In the second C+0.50- site, C+0.50- is bonded in a distorted trigonal non-coplanar geometry to one Sn2+ and three H1+ atoms. All C–H bond lengths are 1.09 Å. In the third C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C+0.50- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one C+0.50- atom.

36 MATERIALS SCIENCE↗

Materials Data on P2H12Rh(CO)4 by Materials Project

RhP2H12(CO)4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two RhP2H12(CO)4 ribbons oriented in the (0, 0, 1) direction. Rh4+ is bonded to five O2- atoms to form RhO5 square pyramids that share corners with five PC2O2 tetrahedra and an edgeedge with one RhO5 square pyramid. There are a spread of Rh–O bond distances ranging from 2.08–2.46 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent C4- and two equivalent O2- atoms to form PC2O2 tetrahedra that share corners with four equivalent RhO5 square pyramids. Both P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to two equivalent C4- and two equivalent O2- atoms to form PC2O2 tetrahedra that share corners with two equivalent RhO5 square pyramids. Both P–O bond lengths are 1.55 Å. In the third P5+ site, P5+ is bonded to two C4- and two O2- atoms to form PC2O2 tetrahedra that share corners with two equivalent RhO5 square pyramids. Both P–O bond lengths are 1.54 Å. There are twelve inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the eighth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the ninth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the tenth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rh4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rh4+ and one P5+ atom.

36 MATERIALS SCIENCE↗

Materials Data on ReH(CO)4 by Materials Project

ReH(CO)4 crystallizes in the trigonal P3_1 space group. The structure is one-dimensional and consists of three ReH(CO)4 ribbons oriented in the (0, 0, 1) direction. Re7+ is bonded to four C and two equivalent H1+ atoms to form corner-sharing ReH2C4 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Re–C bond distances ranging from 1.93–2.00 Å. There is one shorter (1.86 Å) and one longer (1.88 Å) Re–H bond length. There are four inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C site, C is bonded in a distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C site, C is bonded in a distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. H1+ is bonded in a bent 120 degrees geometry to two equivalent Re7+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗