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At least 649 records · Page 36

Materials Data on Hf5CuSb3 by Materials Project

Hf5CuSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Hf–Sb bond lengths are 3.03 Å. In the second Hf site, Hf is bonded to two equivalent Cu and five equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing HfCu2Sb5 pentagonal bipyramids. Both Hf–Cu bond lengths are 2.69 Å. There are a spread of Hf–Sb bond distances ranging from 2.93–3.06 Å. Cu is bonded to six equivalent Hf atoms to form face-sharing CuHf6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗

Materials Data on Na2Hf(SO5)3 by Materials Project

Na2Hf(SO5)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.91 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with five SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.62 Å. Hf is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Hf–O bond distances ranging from 2.10–2.22 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Hf, and one S atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Hf, and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Hf, and one S atom. In the sixth O site, O is bonded in a water-like geometry to one Hf and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Na and one S atom. In the eighth O site, O is bonded in a water-like geometry to one Na and one S atom. In the ninth O site, O is bonded in a linear geometry to one Hf and one S atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the twelfth O site, O is bonded in a distorted L-shaped geometry to one Na and one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Hf atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Hf atom. In the fifteenth O site, O is bonded in a water-like geometry to two Na atoms.

36 MATERIALS SCIENCE↗

Materials Data on Na6HfHS5O21 by Materials Project

Na6HfHS5O21 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.50 Å. In the second Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.71 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.54 Å. In the fourth Na site, Na is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.60 Å. In the fifth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.75 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.69 Å. Hf is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.35 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–51°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fifth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Hf and one S atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Hf, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one Na and one S atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Hf and one S atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the tenth O site, O is bonded in a distorted tetrahedral geometry to three Na and one S atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Hf, and one S atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to three Na and one S atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Hf, and one S atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Hf, and one S atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one S atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one Na, one Hf, and one H atom.

36 MATERIALS SCIENCE↗

Materials Data on HfCdC6O17 by Materials Project

HfCdC6O17 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four HfCdC6O17 sheets oriented in the (0, 1, 0) direction. Hf is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.94 Å. Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.38–2.52 Å. There are six 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 (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one C atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one C atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Hf and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one Cd atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Hf and one O atom. The O–O bond length is 1.23 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗

Materials Data on Hf5Si3N by Materials Project

Hf5Si3N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to five equivalent Si and two equivalent N atoms. There are a spread of Hf–Si bond distances ranging from 2.75–3.08 Å. Both Hf–N bond lengths are 2.31 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Hf–Si bond lengths are 2.76 Å. Si is bonded in a 9-coordinate geometry to nine Hf atoms. N is bonded to six equivalent Hf atoms to form face-sharing NHf6 octahedra.

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Materials Data on HfFe2 by Materials Project

HfFe2 is Cubic Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Hf–Fe bond distances ranging from 2.87–2.90 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to twelve Fe atoms. All Hf–Fe bond lengths are 2.89 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Hf and six Fe atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded to six Hf and six Fe atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the third Fe site, Fe is bonded to six Hf and six Fe atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.49 Å) Fe–Fe bond lengths.

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Materials Data on Hf4FeS8 by Materials Project

Hf4FeS8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six S atoms to form HfS6 octahedra that share corners with two equivalent FeS6 octahedra, edges with six HfS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Hf–S bond distances ranging from 2.53–2.57 Å. In the second Hf site, Hf is bonded to six S atoms to form HfS6 octahedra that share corners with four equivalent FeS6 octahedra and edges with six HfS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Hf–S bond distances ranging from 2.53–2.58 Å. Fe is bonded to six S atoms to form FeS6 octahedra that share corners with twelve HfS6 octahedra and faces with two equivalent HfS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.49 Å) and two longer (2.51 Å) Fe–S bond lengths. There are three inequivalent S sites. In the first S site, S is bonded in a rectangular see-saw-like geometry to three Hf and one Fe atom. In the second S site, S is bonded in a distorted T-shaped geometry to three Hf atoms. In the third S site, S is bonded in a rectangular see-saw-like geometry to three Hf and one Fe atom.

36 MATERIALS SCIENCE↗

Materials Data on HfMo2 by Materials Project

HfMo2 is Cubic Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo atoms. There are three shorter (3.11 Å) and nine longer (3.15 Å) Hf–Mo bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo atoms. There are a spread of Hf–Mo bond distances ranging from 3.14–3.16 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded to six Hf and six Mo atoms to form a mixture of corner, edge, and face-sharing MoHf6Mo6 cuboctahedra. There are three shorter (2.66 Å) and three longer (2.71 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six Hf and six Mo atoms to form a mixture of corner, edge, and face-sharing MoHf6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.69 Å. In the third Mo site, Mo is bonded to six Hf and six Mo atoms to form a mixture of corner, edge, and face-sharing MoHf6Mo6 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.74 Å) Mo–Mo bond lengths.

36 MATERIALS SCIENCE↗

Materials Data on Na4Hf(S2O9)2 by Materials Project

Na4Hf(S2O9)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with five SO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.64 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with five SO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.67 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.78 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.71 Å. Hf is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Hf–O bond distances ranging from 2.11–2.23 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–66°. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There is three shorter (1.47 Å) and one longer (1.56 Å) S–O bond length. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Hf, and one S atom. In the second O site, O is bonded in a water-like geometry to one Hf and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one S atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Hf, and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one S atom. In the seventh O site, O is bonded in a water-like geometry to one Hf and one S atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Hf atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Hf atom.

36 MATERIALS SCIENCE↗

Development and Testing of Pulse Guns for Combustion Instability Testing

To test liquid rocket engines (LREs) for combustion instabilities, devices such as bombs are often used to create pressure wave disturbances. Bombs, while effective, are inherently dangerous, expensive, and difficult to procure. Over the years, pulse guns have been used as a safer and more cost-effective way to generate controlled pressure disturbances in engine chambers. In anticipation of the need for stability testing of prototype LREs at NASA Marshall Space Flight Center (MSFC), a set of pulse guns have been designed, fabricated, tested, and characterized. The pulse gun program is funded by the RS-25 Engine Program managed out of MSFC and funded by NASA’s Space Launch System (SLS) through the MSFC Liquid Engines Office (LEO). A pulse gun is a simple device – like a traditional gun, it has a breech and barrel section. However, unlike a traditional gun, there is no bullet, as the purpose of the pulse gun is strictly to fire a high pressure pulse. Instead of a firing pin and primer that would normally be used in a traditional gun, an initiator is used to activate the gun powder. The initiator is a highly reliable pyrotechnic initiator. For this study, clone versions of the NASA Standard Initiator (NSI) were used. The initiator is used to ignite a pre-measured amount of gun powder loaded into the breech. When the pressure of the burnt gun powder exceeds the set point of a downstream burst disk, the disk ruptures, allowing the high pressure pulse to travel downstream through the barrel section. A ballistic pressure transducer located in the breech section is used to measure the short duration, high pressure pulse. Some configurations of the pulse gun have barrel sections that include one or more additional ballistic pressure transducers. These additional pressure measurements help track the degradation and damping of the pulse as it travels out of the barrel section. The measurements may also be used to determine the velocity of pulse. The objective of this paper is to present the different variants of this newly-developed pulse gun and characterize performance over a range of parameters. The parameters include breech diameter, barrel length, amount of gun powder used, the way the gun powder is packed, and the pressure setting of the burst disk. There are a total of six pulse guns: three with the 0.25 inch breech and three different length barrels, and three with the 0.40 inch breech and three different length barrels. For both breech sizes, the associated barrels are referred to as standard, one-port, and two-port barrels. The standard barrel has no instrumentation and is likely the barrel that will be used for engine stability testing. The one- and two-port barrels were designed specifically for pulse gun component testing to allow measurements of the magnitude and timing of the high pressure pulse as it makes its way through the pulse gun. The burst disks tested were commercially-available burst disks designed to rupture at 8,000, 16,000, and 24,000 psid. Testing was accomplished by firing the pulse gun into a test chamber pressurized with nitrogen at about 2300 psig. A total of four Model 113B23 High frequency ICP® pressure sensors (10k psi) were mounted in the test chamber, in the same plane as the pulse gun. Two of the sensors had “trimmed” adapters, and two did not. Given the symmetrical configuration of the sensors within the test chamber, different amplitudes of pressure measurements are attributed to the use of trimmed versus untrimmed adapters. The untrimmed adapters, with their narrower passages, tended to amplify the pressure amplitudes by as much as 50%. In total, 41 pulse gun tests have been conducted.Data are still being analyzed, but some trends are apparent. For example, measurements taken within the pulse gun are shown in Figures 3 and 4 for Hot-fires (HFs) # 11 and 39, respectively. Both tests were identical in that the 0.40 inch ID breech, two-port barrel, 8,000 psid burst disk, and same amount of gunpowder (6.639 grains for HF# 11, and 6.576 grains for HF# 39) were used, and the back pressure in the nitrogen test chamber was ~2300 psig. Despite keeping all these variables constant, the results from these two tests look quite different. For both tests, the first pressure peak shown in the P2111 trace within the breech is the firing of the initiator. The second peak and any subsequent peaks are from the combustion of the gunpowder. It should be noted that because the sensors are dynamic, the ~2300 psig baseline static pressure is not shown in the figures. For HF# 11, the burst disk clearly ruptured in a little over 0.1 ms from the time the initiator was fired. This is evident from the abrupt rise in pressure for P2112 followed by another abrupt rise in pressure for P2113. The sensors track the movement of the high pressure pulse through the pulse gun. For HF# 39, however, there was nearly 1 ms delay between the initiator firing and the burst disk rupturing. The only difference between these two tests was the way in which the gunpowder was packed within the breech. For HF# 11, the gunpowder was poured directly into the breech, atop the initiator, and held in place with a vegetable fiber wad appropriately sized for the barrel diameter. Once in place, the wad firmly held the gunpowder in place. For HF# 39, the gunpowder was rolled within cigarette paper with the ends of the paper twisted. The rolled gunpowder was gently pushed down into the breech, toward the initiator, and no wad was used. This method of loading the gunpowder consistently produced longer delays in the rupture of the burst disk, presumably because there was a steady, fuller burning of the gunpowder. The burst disk was rated for 8,000 psid, which means that the burst disk should not have opened until the pressure in the breech reached ~10,300 since there was ~2300 psig back pressure in the test chamber. In the case of HF# 11, the breech pressure only reached roughly 4200 psi before there was leakage either through or past the burst disk, but for HF#39, the breech pressure reached 10,600 psi prior to the burst disk opening. The temperature of the burst disk is certainly a factor in determining when the burst disk will rupture. A sharp rise in the burst disk temperature could weaken it and cause it to stray from the designed set point burst pressure. The burst disks are manufactured of Inconel to try to reduce their sensitivity to temperature, but how the burst disks perform above 900°F is not documented. All burst disks were engineered and tested by the manufacturer for ambient temperature conditions. One theory for why rolling the gunpowder in cigarette paper may produce better results is related to a more controlled temperature environment. The cigarette paper may act as a sheath that protects the burst disk from excessive temperatures during the rapid buildup of pressure in the breech. The ultimate benefit of not breeching the burst disk prematurely is shown in Figures 5 and 6, which graphs the resultant pressure pulse produced in the test chamber. For HF #11, the peak pressure on the P2123 trimmed adapter is about 270 psi, while for HF# 39 it is 343 psi, which is about 1.27 times greater in magnitude. In either case, the pressure pulse is ~20 μs in width once it reaches the test chamber. Another pressure rise about 100 μs later can be seen on the sensors located across from the pulse gun port, P2124 and P2121. These pressures are lower due to attenuation of the pressure wave as it moves across the test chamber. After the wave encounters the wall, it reflects back and forth within the chamber until it completely dissipates.

Pulse Gun↗

Materials Data on HfPd3 by Materials Project

Pd3Hf is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Pd atoms to form a mixture of face and corner-sharing HfPd12 cuboctahedra. All Hf–Pd bond lengths are 2.84 Å. In the second Hf site, Hf is bonded to twelve Pd atoms to form a mixture of face and corner-sharing HfPd12 cuboctahedra. There are six shorter (2.84 Å) and six longer (2.86 Å) Hf–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four Hf atoms. In the second Pd site, Pd is bonded in a distorted see-saw-like geometry to four Hf atoms.

36 MATERIALS SCIENCE↗

Materials Data on HfPt3 by Materials Project

HfPt3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Pt atoms to form a mixture of face and corner-sharing HfPt12 cuboctahedra. There are six shorter (2.86 Å) and six longer (2.87 Å) Hf–Pt bond lengths. In the second Hf site, Hf is bonded to twelve Pt atoms to form a mixture of face and corner-sharing HfPt12 cuboctahedra. All Hf–Pt bond lengths are 2.86 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a distorted see-saw-like geometry to four Hf atoms. In the second Pt site, Pt is bonded in a distorted square co-planar geometry to four Hf atoms.

36 MATERIALS SCIENCE↗

Materials Data on HfSb by Materials Project

HfSb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to five Sb atoms to form distorted corner-sharing HfSb5 trigonal bipyramids. There are a spread of Hf–Sb bond distances ranging from 2.84–3.01 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.95–3.11 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 7-coordinate geometry to seven Hf atoms. In the second Sb site, Sb is bonded in a 6-coordinate geometry to six Hf atoms.

36 MATERIALS SCIENCE↗

Materials Data on Hf4N3 by Materials Project

Hf4N3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to five N atoms to form a mixture of edge and corner-sharing HfN5 square pyramids. There are one shorter (2.18 Å) and four longer (2.27 Å) Hf–N bond lengths. In the second Hf site, Hf is bonded in a square co-planar geometry to four N atoms. There are two shorter (2.27 Å) and two longer (2.28 Å) Hf–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to six Hf atoms to form a mixture of edge and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Hf atoms to form a mixture of edge and corner-sharing NHf6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗

Materials Data on Hf5Sn4 by Materials Project

Hf5Sn4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Hf–Sn bond lengths are 3.10 Å. In the second Hf site, Hf is bonded to seven Sn atoms to form a mixture of distorted face, edge, and corner-sharing HfSn7 pentagonal bipyramids. There are a spread of Hf–Sn bond distances ranging from 2.88–3.09 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Hf atoms to form distorted face-sharing SnHf6 octahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗

Materials Data on Hf3Sc4O12 by Materials Project

Hf3Sc4O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.69 Å. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.61 Å. In the third Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.23 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.67 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.65 Å. In the sixth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one HfO7 pentagonal bipyramid and an edgeedge with one HfO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.08–2.13 Å. In the seventh Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.24 Å. In the eighth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.63 Å. In the ninth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.64 Å. In the tenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.64 Å. In the eleventh Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.67 Å. In the twelfth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.55 Å. There are nine inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.10 Å. In the second Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.10 Å. In the third Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.44 Å. In the fourth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.56 Å. In the fifth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.54 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.47 Å. In the seventh Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.04–2.44 Å. In the eighth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one ScO6 octahedra and an edgeedge with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Hf–O bond distances ranging from 2.05–2.35 Å. In the ninth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.04–2.44 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two Hf4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the eighth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the ninth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with six OHfSc3 tetrahedra and edges with three OHf2Sc2 tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the eleventh O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with five OHfSc3 tetrahedra, a cornercorner with one OHf2Sc2 trigonal pyramid, edges with two OHfSc3 tetrahedra, and an edgeedge with one OHf2Sc2 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the thirteenth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with five OHfSc3 tetrahedra, a cornercorner with one OHf2Sc2 trigonal pyramid, and edges with three OHfSc3 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the sixteenth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the eighteenth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of corner and edge-sharing OHfSc3 tetrahedra. In the nineteenth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with five OHfSc3 tetrahedra, a cornercorner with one OHf2Sc2 trigonal pyramid, edges with two OHf2Sc2 tetrahedra, and an edgeedge with one OHf2Sc2 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the twenty-first O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with five OHfSc3 tetrahedra, a cornercorner with one OHf2Sc2 trigonal pyramid, and edges with three OHf2Sc2 tetrahedra. In the twenty-second O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the twenty-sixth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the twenty-eighth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with four OHf2Sc2 tetrahedra, corners with two equivalent OHf2Sc2 trigonal pyramids, and edges with four OHfSc3 tetrahedra. In the thirtieth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hf4+ atoms. In the thirty-third O2- site, O2- is bonded to one Sc3+ and three Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf3Sc tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sc3+ and three Hf4+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on CaHf4O9 by Materials Project

CaHf4O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.69 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.54 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.62 Å. There are nine inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.18 Å. In the second Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share corners with two HfO6 octahedra, a cornercorner with one HfO7 pentagonal bipyramid, and edges with five HfO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Hf–O bond distances ranging from 2.11–2.28 Å. In the third Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four HfO7 pentagonal bipyramids, and edges with two equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Hf–O bond distances ranging from 2.04–2.10 Å. In the fourth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share corners with two HfO6 octahedra, a cornercorner with one HfO7 pentagonal bipyramid, and edges with four HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Hf–O bond distances ranging from 2.11–2.25 Å. In the fifth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share a cornercorner with one HfO6 octahedra, corners with five HfO7 pentagonal bipyramids, and an edgeedge with one HfO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Hf–O bond distances ranging from 2.01–2.15 Å. In the sixth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two HfO7 pentagonal bipyramids, an edgeedge with one HfO6 octahedra, and edges with three HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Hf–O bond distances ranging from 2.07–2.34 Å. In the seventh Hf4+ site, Hf4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.57 Å. In the eighth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two HfO7 pentagonal bipyramids, an edgeedge with one HfO6 octahedra, and edges with four HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Hf–O bond distances ranging from 2.03–2.23 Å. In the ninth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two HfO7 pentagonal bipyramids, and edges with four HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Hf–O bond distances ranging from 2.08–2.29 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Hf4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hf4+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Hf4+ atoms to form a mixture of distorted edge and corner-sharing OCaHf3 tetrahedra. In the fifth O2- site, O2- is bonded to one Ca2+ and three Hf4+ atoms to form a mixture of distorted edge and corner-sharing OCaHf3 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Hf4+ atoms. In the seventh O2- site, O2- is bonded to two Ca2+ and two Hf4+ atoms to form distorted OCa2Hf2 tetrahedra that share corners with five OHf4 tetrahedra and edges with three OCaHf3 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Hf4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hf4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Hf4+ atoms. In the eleventh O2- site, O2- is bonded to one Ca2+ and three Hf4+ atoms to form distorted OCaHf3 tetrahedra that share corners with eight OHf4 tetrahedra and edges with four OCaHf3 tetrahedra. In the twelfth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing OHf4 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Ca2+ and three Hf4+ atoms to form a mixture of distorted edge and corner-sharing OCaHf3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Hf4+ atoms to form distorted OCaHf3 tetrahedra that share corners with eight OHf4 tetrahedra and an edgeedge with one OCa2Hf2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Hf4+ atoms. In the sixteenth O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share corners with eight OHf4 tetrahedra and edges with two OCaHf3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Ca2+ and three Hf4+ atoms to form a mixture of edge and corner-sharing OCaHf3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Ca2+ and three Hf4+ atoms to form OCaHf3 tetrahedra that share corners with eight OHf4 tetrahedra and edges with three OCaHf3 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are six inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- atoms to form corner-sharing HfN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are one shorter (2.07 Å) and three longer (2.09 Å) Hf–N bond lengths. In the second Hf4+ site, Hf4+ is bonded to three equivalent N3- and three equivalent O2- atoms to form HfN3O3 octahedra that share corners with three equivalent HfN4 tetrahedra and edges with six HfN4O2 octahedra. All Hf–N bond lengths are 2.20 Å. All Hf–O bond lengths are 2.11 Å. In the third Hf4+ site, Hf4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form HfN4O2 octahedra that share corners with four equivalent HfN4 tetrahedra and edges with six HfN3O3 octahedra. All Hf–N bond lengths are 2.22 Å. Both Hf–O bond lengths are 2.09 Å. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form HfN4O2 octahedra that share corners with four HfN4 tetrahedra and edges with six HfN3O3 octahedra. There are a spread of Hf–N bond distances ranging from 2.19–2.22 Å. Both Hf–O bond lengths are 2.10 Å. In the fifth Hf4+ site, Hf4+ is bonded to four N3- atoms to form corner-sharing HfN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.08 Å) and three longer (2.10 Å) Hf–N bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to six equivalent N3- atoms to form HfN6 octahedra that share corners with six equivalent HfN4 tetrahedra and edges with six equivalent HfN4O2 octahedra. All Hf–N bond lengths are 2.21 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms. In the third N3- site, N3- is bonded to four Hf4+ atoms to form a mixture of distorted corner and edge-sharing NHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted edge-sharing NHf4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗