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DOE OSTI2020

Materials Data on POs6C18ClO18 by Materials Project

Os6C18PO18Cl is alpha U structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os6C18PO18Cl clusters. there are six inequivalent Os+1.33- sites. In the first Os+1.33- site, Os+1.33- is bonded in a 4-coordinate geometry to three C+2.22+ and one P5+ atom. All Os–C bond lengths are 1.91 Å. The Os–P bond length is 2.33 Å. In the second Os+1.33- site, Os+1.33- is bonded in a 3-coordinate geometry to three C+2.22+ and one P5+ atom. All Os–C bond lengths are 1.91 Å. The Os–P bond length is 2.37 Å. In the third Os+1.33- site, Os+1.33- is bonded in a 3-coordinate geometry to three C+2.22+ and one P5+ atom. There is one shorter (1.90 Å) and two longer (1.91 Å) Os–C bond length. The Os–P bond length is 2.32 Å. In the fourth Os+1.33- site, Os+1.33- is bonded in a 4-coordinate geometry to three C+2.22+, one P5+, and one Cl1- atom. There are a spread of Os–C bond distances ranging from 1.89–1.94 Å. The Os–P bond length is 2.48 Å. The Os–Cl bond length is 2.53 Å. In the fifth Os+1.33- site, Os+1.33- is bonded in a 3-coordinate geometry to three C+2.22+ and one P5+ atom. All Os–C bond lengths are 1.91 Å. The Os–P bond length is 2.35 Å. In the sixth Os+1.33- site, Os+1.33- is bonded in a 4-coordinate geometry to three C+2.22+, one P5+, and one Cl1- atom. There is one shorter (1.89 Å) and two longer (1.92 Å) Os–C bond length. The Os–P bond length is 2.48 Å. The Os–Cl bond length is 2.52 Å. There are eighteen inequivalent C+2.22+ sites. In the first C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the fifteenth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the sixteenth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.17 Å. In the seventeenth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the eighteenth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. P5+ is bonded in a 6-coordinate geometry to six Os+1.33- atoms. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. Cl1- is bonded in an L-shaped geometry to two Os+1.33- atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on P4S5 by Materials Project

P4S5 is alpha U structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two P4S5 clusters. there are four inequivalent P+2.50+ sites. In the first P+2.50+ site, P+2.50+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.13 Å) and one longer (2.17 Å) P–S bond lengths. In the second P+2.50+ site, P+2.50+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.07 Å. In the third P+2.50+ site, P+2.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.94–2.13 Å. In the fourth P+2.50+ site, P+2.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.13 Å) and one longer (2.16 Å) P–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P+2.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P+2.50+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two P+2.50+ atoms. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two P+2.50+ atoms. In the fifth S2- site, S2- is bonded in a single-bond geometry to one P+2.50+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on WSCl4 by Materials Project

WSCl4 is alpha-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two WSCl4 clusters. W6+ is bonded in a distorted trigonal bipyramidal geometry to one S2- and four Cl1- atoms. The W–S bond length is 2.10 Å. There are three shorter (2.30 Å) and one longer (2.31 Å) W–Cl bond lengths. S2- is bonded in a distorted single-bond geometry to one W6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on B(HO)3 by Materials Project

H3BO3 is alpha Selenium structured and crystallizes in the trigonal P3_2 space group. The structure is zero-dimensional and consists of three H3BO3 clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgH8(ClO6)2 by Materials Project

MgH8(O6Cl)2 is alpha structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two MgH8(O6Cl)2 clusters. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent ClO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 46°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgH8(ClO6)2 by Materials Project

MgH8(O6Cl)2 is alpha structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two MgH8(O6Cl)2 clusters. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent ClO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.18 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Mg and two H atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.50 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 55°.

36 MATERIALS SCIENCE↗

NASA NTRS1984

Mechanical contact induced transformation from the amorphous to the crystalline state in metallic glass

Friction and wear tests were conducted with 3.2- and 6.4-millimeter-diameter aluminum oxide spheres sliding, in reciprocating motion, on a Fe67Co18B14Si1 metallic foil. Crystallites with a size range of 10 to 150 nanometers were produced on the wear surface of the amorphous alloy. A strong interaction between transition metals and metalloids such as silicon and boron results in strong segregation during repeated sliding, provides preferential transition metal-metalloid clustering in the amorphous alloy, and subsequently produces the diffused honeycomb structure formed by dark grey bands and primary crystals, that is, alpha-Fe in the matrix. Large plastic flow occurs on an amorphous alloy surface with sliding and the flow film of the alloy transfers to the aluminum oxide pin surface. Multiple slip bands due to shear deformation are observed on the side of the wear track. Two distinct types of wear debris were observed as a result of sliding: an alloy wear debris, and/or powdery-whiskery oxide debris.

Miyoshi, K.↗

NASA NTRS1984

Mechanical-contact-induced transformation from the amorphous to the partially crystalline state in metallic glass

Miyoshi, K.↗

NASA NTRS1984

Mechanical-contact-induced transformation from the amorphous to the partially crystalline state in metallic glass

Miyoshi, K.↗

NASA NTRS1987

Transonic Navier-Stokes solutions for a fighter-like configuration

The Transonic Navier-Stokes wing code is extended to a 16-zone TNS wing-fuselage code and used to solve the transonic viscous flow over a modified F-16A. The computer code, called Transonic Navier-Stokes Wing/Fuselage uses a zonal approach to solve the three-dimensional Euler and Navier-Stokes equations. With the zonal implementation, clustering suitable for viscous calculations is achieved on all solid surfaces. The transonic case has flow conditions of free-stream M = 0.9, alpha = 4.12 deg, and a Reynolds number based on root chord of 4.5 million. This case required about 3,000 iterations to reduce the L2-norm of the residual by three orders, which takes about 15 hr of cpu time on the Cray X-MP/48 processor. Pressure distributions, as well as separaton patterns, compare favorably with experiment for this transonic case.

Flores, Jolen↗

NASA NTRS1990

Chromospheres of two red giants in NGC 6752

Two red giant stars, A31 and A59, in the globular cluster NGC 6752 exhibit Mg II (2800 A) emission with surface fluxes comparable to those observed among metal-deficient halo field giants, and among low-activity Population I giants. Optical echelle spectra of these cluster giants reveal emission in the core of the Ca II K (3933.7 A) line, and in the wing of the H-alpha (6562.8 A) profile. Asymmetries exist both in the emission profiles and the line cores. These observations demonstrate unequivocally the existence of chromospheres among old halo population giants, and the presence of mass outflow in their atmospheres. Maintenance of a relatively constant level of chromospheric activity on the red giant branch contrasts with the decay of magnetic dynamo activity exhibited by dwarf stars and younger giants. A purely hydrodynamic phenomenon may be responsible for heating the outer atmospheres of these stars, enhancing chromospheric emission, thus extending the atmospheres and facilitating mass loss.

Dupree, A. K.↗

NASA NTRS1985

Emission-line QSOs in the region of the Hercules cluster of galaxies

Slit spectrophotometry in the 305-855-nm range of 25 QSO candidates identified by slitless spectroscopy in two 1-deg-sq fields (one centered on Abell 2151 and one in a blank region) near the Hercules cluster of galaxies, obtained using image-dissector scanners on the 3-m Lick Observatory and 4-m KPNO telescopes at resolution 5-20 A during 1976-1979, are reported. The data are presented in tables and spectrograms and characterized in detail. In the cluster field, 14 candidates are confirmed as QSOs with z = 0.89-3.24; in the blank field, six are confirmed with z = 1.52-3.00. While the strongest feature of most spectra is found to be the Lyman alpha line, five QSOs have the 154.9-nm line of C IV and one the semiforbidden 190.9-nm line of C III as strong features. The wide variety of spectral profiles and absorption features in the higher-redshift QSOs and the lack of any QSOs with broad absorption troughs are discussed, and the use of these QSOs as probes for warm or cool gas in the Hercules cluster in Space Telescope Faint Object Spectrograph observations is suggested.

Burbidge, E. M.↗

DOE OSTI2020

Materials Data on Re3(SBr)7 by Materials Project

Re3(SBr)7 is alpha La structured and crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of four Re3(SBr)7 clusters. Re7+ is bonded to five S2- and two Br1- atoms to form distorted face-sharing ReS5Br2 pentagonal bipyramids. There are a spread of Re–S bond distances ranging from 2.36–2.47 Å. There are one shorter (2.55 Å) and one longer (2.57 Å) Re–Br bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Re7+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Re7+ and one S2- atom. The S–S bond length is 2.08 Å. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Re7+, one S2-, and one Br1- atom. The S–Br bond length is 2.81 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re7+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re7+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent S2- atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on P2S2O3 by Materials Project

P2S2O3 is alpha Po structured and crystallizes in the tetragonal I-4c2 space group. The structure is zero-dimensional and consists of four P2S2O3 clusters. P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.87 Å. All P–O bond lengths are 1.64 Å. S2- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on PSN(Cl2O)2 by Materials Project

PNS(OCl2)2 is alpha-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight PNS(OCl2)2 clusters. P5+ is bonded to one N5+ and three Cl1- atoms to form distorted PNCl3 tetrahedra that share a cornercorner with one SNClO2 tetrahedra. The P–N bond length is 1.57 Å. There is one shorter (1.97 Å) and two longer (2.00 Å) P–Cl bond length. N5+ is bonded in a distorted single-bond geometry to one P5+ and one S2- atom. The N–S bond length is 1.59 Å. S2- is bonded to one N5+, two O2-, and one Cl1- atom to form distorted SNClO2 tetrahedra that share a cornercorner with one PNCl3 tetrahedra. Both S–O bond lengths are 1.44 Å. The S–Cl bond length is 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cs4CO4 by Materials Project

Cs4CO4 is alpha Po structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one Cs4CO4 cluster. Cs1+ is bonded in a 9-coordinate geometry to three equivalent O2- atoms. All Cs–O bond lengths are 2.80 Å. C4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All C–O bond lengths are 1.44 Å. O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CeP4(ClO)13 by Materials Project

CeP4(OCl)13 is alpha structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CeP4(OCl)13 clusters. Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.40–2.69 Å. There are four inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is one shorter (1.99 Å) and two longer (2.00 Å) P–Cl bond length. In the second P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is one shorter (1.98 Å) and two longer (1.99 Å) P–Cl bond length. In the third P site, P is bonded in a tetrahedral geometry to two O and two Cl atoms. Both P–O bond lengths are 1.50 Å. There are one shorter (2.02 Å) and one longer (2.04 Å) P–Cl bond lengths. In the fourth P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There are two shorter (1.99 Å) and one longer (2.01 Å) P–Cl bond lengths. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fifth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.50 Å. In the sixth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.49 Å. In the seventh O site, O is bonded in a distorted linear geometry to one Ce and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the ninth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.50 Å. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the eleventh O site, O is bonded in a distorted linear geometry to one Ce and one P atom. In the twelfth O site, O is bonded in a distorted water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.49 Å. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. There are thirteen inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one P atom. In the second Cl site, Cl is bonded in a single-bond geometry to one P atom. In the third Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fifth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the sixth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the seventh Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the eighth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the ninth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the tenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the eleventh Cl site, Cl is bonded in a single-bond geometry to one P atom. In the twelfth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the thirteenth Cl site, Cl is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on IF7 by Materials Project

IF7 is alpha La-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four IF7 clusters. I is bonded in a pentagonal bipyramidal geometry to seven F atoms. There are a spread of I–F bond distances ranging from 1.85–1.90 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom. In the third F site, F is bonded in a single-bond geometry to one I atom. In the fourth F site, F is bonded in a single-bond geometry to one I atom. In the fifth F site, F is bonded in a single-bond geometry to one I atom. In the sixth F site, F is bonded in a single-bond geometry to one I atom. In the seventh F site, F is bonded in a single-bond geometry to one I atom.

36 MATERIALS SCIENCE↗