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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ho5Ti5O17 by Materials Project

Ho5Ti5O17 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.24–2.88 Å. In the second Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.73 Å. In the third Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.51 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.84 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.32–2.54 Å. There are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–38°. There are a spread of Ti–O bond distances ranging from 1.80–2.26 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–40°. There are a spread of Ti–O bond distances ranging from 1.87–2.09 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–40°. There are a spread of Ti–O bond distances ranging from 1.88–2.17 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–38°. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and two equivalent Ti+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ho3+ and two equivalent Ti+3.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two equivalent Ti+3.80+ atoms. In the fourth O2- site, O2- is bonded to three Ho3+ and one Ti+3.80+ atom to form corner-sharing OHo3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Ti+3.80+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and two equivalent Ti+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and two Ti+3.80+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Ho3+ and two Ti+3.80+ atoms to form distorted corner-sharing OHo2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Ti+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Ti+3.80+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Ti+3.80+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Ho3+ and two Ti+3.80+ atoms to form distorted corner-sharing OHo2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Ti+3.80+ atom. In the fourteenth O2- site, O2- is bonded to three Ho3+ and one Ti+3.80+ atom to form corner-sharing OHo3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Ti+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Ti+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and two equivalent Ti+3.80+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1987

Oscillator strengths for S I, S II, and S III

A series of calculations for atomic data of various sulfur and oxygen ions is examined. Recent observations of the Io plasma torus obtained with the Voyager UV Spectrometer, the IUE satellite short wavelength spectrograph, and the rocket-borne faint object telescope are discussed. The calculation of oscillator strengths for S II, the P I sequence, S I, and S III in terms of configuration interaction effects is described. The derivation of orbital wave functions is considered. The use of the close coupling method to estimate collision strengths is studied. The accuracy of these calculations depends on: (1) the number of states used in the close coupling expansion; (2) resonance contributions to the thermally averaged collision strength; and (3) the quality of the target state wave functions. Tables of the derived oscillator strengths are presented.

Ho, Y. K.↗
DOE OSTI2026

Flame dynamics and kinetic coupling of ammonia and dimethyl-ether in non-premixed cool and warm flames at elevated pressure

Developing advanced low-temperature combustion engines with ammonia-biofuel blends requires a comprehensive understanding of low-temperature flame dynamics and kinetic interactions between ammonia and oxygenated fuels at elevated pressures. This work aims to study the dynamics and kinetics of non-premixed Dimethyl Ether (DME)/Ammonia (NH 3 ) cool and warm flames, and their reignition to hot flames. A counterflow burner is employed to establish DME/NH 3 cool/warm flames at pressures up to 5 atm. The extinction limits of cool flame and the reignition limits of warm flame to hot flame are measured by varying NH 3 concentrations and compared to simulations to quantitatively examine the effects on DME/NH 3 flames. It is found that NH 3 inhibits low-temperature DME oxidation and results in lower cool flame extinction limits. Warm flames in the presence of NH 3 are observed for the first time, revealing a non-monotonic effect of NH 3 addition: a small amount of NH 3 presence enhances warm flame chemistry and promotes reignition to hot flames, while a high NH 3 concentration weakens the warm flame. This trend is further explained by 0-D PSR kinetic simulations and 1-D S-curve flame dynamic calculations. Three flame transition regimes between cool flames (CF), warm flames (WF), and hot flames (HF) by different levels of NH 3 additions at a specific strain rate are identified, namely WFHF reignition, WF-CF transition, and WF extinction. Reaction sensitivity analyses of OH at low temperatures show that NH3 inhibits DME oxidation through OH consumption via H-abstraction and the kinetic couplings of RO 2 /NH 2 , RO 2 /NO x , R/NO x , and O 2 QOOH/NO x further suppress the low-temperature branching. At intermediate-temperatures, NH 2 /NO x /HO 2 coupling promotes warm flames via the pathway NH 2 → H 2 NO → HNO → NO by converting O 2 → HO 2 → OH. At even higher NH₃ concentrations, radical termination reactions of NH 2 + NO/NO 2 and excessive OH consumption via H-abstraction inhibit the flame. The insights into the kinetic coupling between NH 3 and low-temperature chemistry at elevated pressure and its impact on the dynamics of cool-warm-hot flame transitions will contribute to advancing combustion technologies with reduced emissions and improved energy-efficiency.

42 ENGINEERING↗
DOE OSTI2020

Materials Data on CsHoSiS4 by Materials Project

CsHoSiS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.45–3.87 Å. Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with two equivalent HoS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent HoS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Ho–S bond distances ranging from 2.78–2.98 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one HoS7 pentagonal bipyramid and edges with three equivalent HoS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Ho3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Ho3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS2010

Compact, High Energy 2-micron Coherent Doppler Wind Lidar Development for NASA's Future 3-D Winds Measurement from Space

This paper presents an overview of 2-micron laser transmitter development at NASA Langley Research Center for coherent-detection lidar profiling of winds. The novel high-energy, 2-micron, Ho:Tm:LuLiF laser technology developed at NASA Langley was employed to study laser technology currently envisioned by NASA for future global coherent Doppler lidar winds measurement. The 250 mJ, 10 Hz laser was designed as an integral part of a compact lidar transceiver developed for future aircraft flight. Ground-based wind profiles made with this transceiver will be presented. NASA Langley is currently funded to build complete Doppler lidar systems using this transceiver for the DC-8 aircraft in autonomous operation. Recently, LaRC 2-micron coherent Doppler wind lidar system was selected to contribute to the NASA Science Mission Directorate (SMD) Earth Science Division (ESD) hurricane field experiment in 2010 titled Genesis and Rapid Intensification Processes (GRIP). The Doppler lidar system will measure vertical profiles of horizontal vector winds from the DC-8 aircraft using NASA Langley s existing 2-micron, pulsed, coherent detection, Doppler wind lidar system that is ready for DC-8 integration. The measurements will typically extend from the DC-8 to the earth s surface. They will be highly accurate in both wind magnitude and direction. Displays of the data will be provided in real time on the DC-8. The pulsed Doppler wind lidar of NASA Langley Research Center is much more powerful than past Doppler lidars. The operating range, accuracy, range resolution, and time resolution will be unprecedented. We expect the data to play a key role, combined with the other sensors, in improving understanding and predictive algorithms for hurricane strength and track. 1

Singh, Upendra N.↗
DOE OSTI2020

Materials Data on Ho3CuSiS7 by Materials Project

Ho3CuSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.75–3.15 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.24 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ho3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ho3+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Ho3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3CuSnS7 by Materials Project

Ho3CuSnS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.14 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.23 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.41 Å) and three longer (2.42 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ho3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ho3+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Ho3+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3CuGeS7 by Materials Project

Ho3CuGeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.30 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.23 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.24 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ho3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Ho3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ho3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3CuSiSe7 by Materials Project

Ho3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ho–Se bond distances ranging from 2.87–3.34 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.36 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ho3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ho3+ and one Cu1+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Ho3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoInGe2O7 by Materials Project

HoInGe2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form distorted HoO6 pentagonal pyramids that share corners with six GeO4 tetrahedra and edges with three equivalent InO6 pentagonal pyramids. There are a spread of Ho–O bond distances ranging from 2.22–2.38 Å. In3+ is bonded to six O2- atoms to form distorted InO6 pentagonal pyramids that share corners with six GeO4 tetrahedra and edges with three equivalent HoO6 pentagonal pyramids. There are a spread of In–O bond distances ranging from 2.18–2.26 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent HoO6 pentagonal pyramids, corners with three equivalent InO6 pentagonal pyramids, and a cornercorner with one GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent HoO6 pentagonal pyramids, corners with three equivalent InO6 pentagonal pyramids, and a cornercorner with one GeO4 tetrahedra. There is one shorter (1.77 Å) and three longer (1.78 Å) Ge–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one In3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one In3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one In3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one In3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one In3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one In3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoPS4 by Materials Project

HoPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.82 Å) and four longer (2.99 Å) Ho–S bond lengths. In the second Ho3+ site, Ho3+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. All Ho–S bond lengths are 2.90 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Ho3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Ho3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Measurement of atmospheric OH by titration of near-IR fluorescent dyes

Recent research has shown that certain polymethine dyes can be detected at ultratrace levels (greater than or equal to 6x10(exp -14) M) in solution by fluorimetry. These detection limits are possible because of the inherent sensitivity of fluorescence techniques, because the dyes fluoresce in the near infrared region where background interference is negligible, and because powerful infrared diode lasers are now available to improve the signal to noise ratio. Other work has shown that the hydroxyl radical destroys the ability of polymethine dyes to fluoresce. These observations form the basis for a new hydroxyl radical detector that is essentially a fluorometric titrator. Theoretically, the detector should show an acceptable sensitivity and response time. Assuming that the atmospheric HO concentration is about 10(exp -11) moles m(exp -3) (i.e. 10(exp 6) molecules cm(exp -3)), then 10 L of air 'titrated' with 20 mL of 10(exp -11) M dye solution (an easily detected concentration) should result in a drop in the fluorescent signal of 50 percent - a readily detectable change. At a flow rate of 3 L min(exp -1) the sampling time would be 3 minutes. The biggest potential problem is selectivity: other oxidants may also cause the fluorescence signal to be lost. The chemistry of polymethine dyes has not been studied in detail and so no quantitative data are available. However, a survey of the literature suggests that in general HO should react up to six orders of magnitude faster than HO2 and other radicals such as RO2 and RO. It should also react much more rapidly than H2O2 and O3. Thus it may be possible to discriminate kinetically against potential interfering substances. It was shown in the laboratory that 10(exp -4) M H2O2 has little effect on the absorption spectrum of the dye IR125 over a period of hours but that the band at 780 nm is slowly lost in water over a period of days even under argon in the dark. By contrast, DMSO solutions of IR125 are stable.

Betterton, Eric A.↗
DOE OSTI2020

Materials Data on Ho2WO6 by Materials Project

Ho2WO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.77 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.46 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.18–2.62 Å. W6+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.84–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one W6+ atom. In the second O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ho3+ and one W6+ atom. In the fourth O2- site, O2- is bonded to three Ho3+ and one W6+ atom to form a mixture of corner and edge-sharing OHo3W tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Ho3+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAsO4 by Materials Project

HoAsO4 is Zircon-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.32–2.52 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoFeGe2O7 by Materials Project

HoFeGe2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.43 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four GeO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.16 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. In the second Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–2.37 Å. In the third Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–2.40 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+, one Fe3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+, one Fe3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Fe3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Fe3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoTaO4 by Materials Project

HoTaO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.56 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.89–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSeClO3 by Materials Project

HoSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of distorted corner and edge-sharing HoCl2O5 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.20–2.37 Å. There are one shorter (2.74 Å) and one longer (2.76 Å) Ho–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Se4+ atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent Ho3+ atoms.

36 MATERIALS SCIENCE↗