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DOE OSTI2020

Materials Data on HoMoBrO4 by Materials Project

HoMoO4Br crystallizes in the triclinic P-1 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 five O2- and three Br1- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.77 Å. There are one shorter (2.89 Å) and two longer (2.91 Å) Ho–Br bond lengths. In the second Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Ho–O bond distances ranging from 2.28–2.43 Å. The Ho–Br bond length is 2.99 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Ho3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2TiO5 by Materials Project

Ho2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form distorted HoO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with three equivalent HoO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and edges with three equivalent HoO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ho–O bond distances ranging from 2.18–2.38 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent HoO6 pentagonal pyramids, and edges with six equivalent HoO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Ho3+ and one Ti4+ atom to form distorted OHo3Ti trigonal pyramids that share a cornercorner with one OHo2Ti2 tetrahedra, corners with three equivalent OHo3Ti trigonal pyramids, edges with two equivalent OHo2Ti2 tetrahedra, and edges with two equivalent OHo3Ti trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Ti4+ atoms to form distorted OHo2Ti2 tetrahedra that share corners with two equivalent OHo2Ti2 tetrahedra, corners with two equivalent OHo3Ti trigonal pyramids, and edges with four equivalent OHo3Ti trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2HoCl7 by Materials Project

Ba2HoCl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.35 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.39 Å. Ho3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Ho–Cl bond distances ranging from 2.67–2.79 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one Ho3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Ho tetrahedra. In the second Cl1- site, Cl1- is bonded to three Ba2+ and one Ho3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Ho tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Ho3+ atom. In the fourth Cl1- site, Cl1- is bonded to three Ba2+ and one Ho3+ atom to form a mixture of edge and corner-sharing ClBa3Ho tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Ho3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Ho3+ atom. In the seventh Cl1- site, Cl1- is bonded to three Ba2+ and one Ho3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Ho tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Pyridinium Salts of Dehydrated Lanthanide Polychlorides

The reaction of lanthanide (Ln) chloride hydrates ([Ln(H 2 O) n (Cl) 3 ]) with pyridine (py) yielded a set of dehydrated pyridinium (py-H) Ln-polychloride salts. These species were crystallographically characterized as [[py-H-py][py-H] 2 [LnCl 6 ]] (Ln-6; Ln = La, Ce, Pr, Nd, Sm, Eu, Gd) or [[py-H] 2 [LnCl 5 (py)]] ((Ln-5; Ln = Tb, Dy, Ho, Er, Tm, Yb, Lu). The Ln-6 metal centers adopt an octahedral (OC-6) geometry, binding six Cl ligands. The -3 charge is off-set by two py-H moieties and a di-pyridinium (py-H-py) ion. For the Ln-5 species, an OC-6 anion is formed by the Ln cation binding a single py and five Cl ligands. The remaining -2 charge is offset by two py-H + cations that H-bond to the anion. Significant H-bonding occurs between the various cation/anion moieties inducing the molecular stability. The change in structure from the Ln-6 to Ln-5 is believed to be due to the Ln-contraction producing a smaller unit cell, which prevents formation of the py-H-py + cation, leading to the loss of the H-bonding-induced stability. Based on this, it was determined that the Ln-5 structures only exist when the lattice energy is small. While dehydrated polychloride salts can be produced by simply mixing in pyridine, the final structures adopted result from a delicate balance of cation size, Coulombic charge, and stabilizing H-bonding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Ho3ReO7 by Materials Project

Ho3ReO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.36 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent ReO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, edges with two equivalent ReO6 octahedra, and edges with three equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Ho–O bond distances ranging from 2.21–2.42 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent HoO7 pentagonal bipyramids, and edges with four equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Re–O bond distances ranging from 1.93–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Re5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent Re5+ atoms. In the third O2- site, O2- is bonded to four Ho3+ atoms to form OHo4 tetrahedra that share corners with ten OHo4 tetrahedra and edges with three OHo3Re tetrahedra. In the fourth O2- site, O2- is bonded to three Ho3+ and one Re5+ atom to form a mixture of distorted edge and corner-sharing OHo3Re tetrahedra. In the fifth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3P2(HO)16 by Materials Project

Mg3P2(HO)16 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Mg3P2(HO)16 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are two shorter (2.06 Å) and four longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a 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 single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one P5+, and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ho3(MoO4)8 by Materials Project

Li7Ho3(MoO4)8 is Zircon-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.62 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.59 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.63 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.62 Å. In the seventh Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.35–2.60 Å. 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 2.32–2.46 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 2.30–2.48 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 2.31–2.46 Å. There are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.90 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the fourth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the fifth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the sixth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. In the seventh Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the eighth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Increased Ion Temperature and Neutron Yield Observed in Magnetized Indirectly Driven $\mathrm{D_2}$-Filled Capsule Implosions on the National Ignition Facility

Here, the application of an external 26 Tesla axial magnetic field to a D 2 gas-filled capsule indirectly driven on the National Ignition Facility is observed to increase the ion temperature by 40% and the neutron yield by a factor of 3.2 in a hot spot with areal density and temperature approaching what is required for fusion ignition. The improvements are determined from energy spectral measurements of the 2.45 MeV neutrons from the D(d, n) 3 He reaction, and the compressed central core B field is estimated to be ~4.9 kT using the 14.1 MeV secondary neutrons from the D(T, n) 4 He reactions. The experiments use a 30 kV pulsed-power system to deliver a ~ 3 μs current pulse to a solenoidal coil wrapped around a novel high-electrical-resistivity AuTa 4 hohlraum. Radiation magnetohydrodynamic simulations are consistent with the experiment

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Materials Data on Ba(HO)2 by Materials Project

Ba(OH)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to four H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.58–3.06 Å. There are a spread of Ba–O bond distances ranging from 2.67–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.87 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to six H1+ and eight O2- atoms. There are a spread of Ba–H bond distances ranging from 2.72–3.08 Å. There are a spread of Ba–O bond distances ranging from 2.76–3.12 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.60–2.87 Å. There are a spread of Ba–O bond distances ranging from 2.75–3.05 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six H1+ and six O2- atoms. There are a spread of Ba–H bond distances ranging from 2.54–2.96 Å. There are a spread of Ba–O bond distances ranging from 2.67–2.96 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.58–2.79 Å. There are a spread of Ba–O bond distances ranging from 2.75–2.87 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to three H1+ and six O2- atoms. There are a spread of Ba–H bond distances ranging from 2.61–2.91 Å. There are a spread of Ba–O bond distances ranging from 2.62–2.86 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.53 Å) and one longer (2.71 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.65–2.91 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 1.01 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(HO)2 by Materials Project

Ba(OH)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to four H1+ and eight O2- atoms. There are a spread of Ba–H bond distances ranging from 2.68–2.83 Å. There are a spread of Ba–O bond distances ranging from 2.74–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to four H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.71–2.87 Å. There are a spread of Ba–O bond distances ranging from 2.76–2.93 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.74–2.99 Å. There are a spread of Ba–O bond distances ranging from 2.75–2.94 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.77 Å) and one longer (2.93 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.79–3.10 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to four H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.57–2.89 Å. There are a spread of Ba–O bond distances ranging from 2.72–2.98 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to five H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.56–3.12 Å. There are a spread of Ba–O bond distances ranging from 2.61–2.89 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.68–2.88 Å. There are a spread of Ba–O bond distances ranging from 2.68–3.00 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.65–3.02 Å. There are a spread of Ba–O bond distances ranging from 2.68–3.11 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Pressure-stabilized divalent ozonide CaO 3 and its impact on Earth's oxygen cycles

High pressure can drastically alter chemical bonding and produce exotic compounds that defy conventional wisdom. Especially significant are compounds pertaining to oxygen cycles inside Earth, which hold key to understanding major geological events that impact the environment essential to life on Earth. Here we report the discovery of pressure-stabilized divalent ozonide CaO3 crystal that exhibits intriguing bonding and oxidation states with profound geological implications. Our computational study identifies a crystalline phase of CaO 3 by reaction of CaO and O 2 at high pressure and high temperature conditions; ensuing experiments synthesize this rare compound under compression in a diamond anvil cell with laser heating. High-pressure x-ray diffraction data show that CaO 3 crystal forms at 35 GPa and persists down to 20 GPa on decompression. Analysis of charge states reveals a formal oxidation state of -2 for ozone anions in CaO 3 . These findings unravel the ozonide chemistry at high pressure and offer insights for elucidating prominent seismic anomalies and oxygen cycles in Earth’s interior. We further predict multiple reactions producing CaO 3 by geologically abundant mineral precursors at various depths in Earth’s mantle.

58 GEOSCIENCES↗
DOE OSTI2023

Measurement of minority carrier diffusion length in p -GaN using electron emission spectroscopy (EES)

Electron emission spectroscopy was performed on metalorganic chemical vapor deposition grown p-n – -n + junctions with p-thicknesses ranging from 50 to 300 nm, doped with [Mg] = 3.5 × 10 19 cm –3 . By measuring the decreasing emitted electron intensity from a cesiated p-GaN surface with increasing p-thickness, we were able to extract the minority carrier diffusion length of electron in p-type GaN, L e = 26 ± 3 nm. The measured value is in good agreement with literature reported values. In conclusion, the extrapolated electron current at the n – region–p-GaN interface is in reasonable agreement with the simulated electron current at the interface.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Preparation of Macroscopic Low-Density Gold Foams with Good Machinability

Uniform, macroscopic monoliths (ranging from a few millimeters to a centimeter) of low-density gold foams with ~95% porosity and ~10-μm-diameter pores were prepared by the casting of gold-coated polystyrene core-shell particles followed by the thermal removal of the polymer core. The Au foams were composed of unique hollow gold spheres and showed superior mechanical integrity and resilience compared to the foams we previously reported. Highly efficient seeding and electroless gold-plating methods in this study caused a significant morphological transition in the gold coatings from coarse particles to fine particles, and finally, to a continuous layer. A modified, scalable casting approach to form large uniform monoliths (up to ~1-cm diameter) and a gentle baking condition to minimize undesirable densification of the final foams enabled us to develop a simple, efficient synthetic route to nanostructured macroscopic low-density gold foams. To demonstrate the improved mechanical stability and machinability, a representative monolithic Au foam (~0.9 g/cm 3 ) was carefully cut into the hollow cylinder of gold foams by a series of machining and processing steps. Finally, we tried to understand the unique mechanical behaviors and properties of this gold foam by nanoindentation measurement.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1999

Tropospheric Diagnostic Modeling Studies of PEM-Tropics Field Data: Investigation of the HO(x)/NO(x)/O3 Photochemical System and Its Coupling to Sulfur and Halogen Chemistry

Over the time period of this NASA grant the PI has helped plan and execute in the PEM-Tropics A field program. He has also helped organize and co-chair three data workshops which have focused on the detailed analysis of PEM-Tropics A data. His direct participation in these analyses has led to his major involvement in 10 manuscripts, 5 of which are in print, 3 in press, and 2 submitted. A complete list of papers is included in the report.

Davis, Douglas D.↗
DOE OSTI2020

Materials Data on KHoF4 by Materials Project

KHoF4 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one HoF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six HoF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.55–3.08 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.61–3.01 Å. In the third K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one HoF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six HoF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.61–3.03 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.59–3.06 Å. In the fifth K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one HoF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six HoF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.62–3.09 Å. In the sixth K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.60–2.90 Å. There are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.16–2.30 Å. In the second Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share corners with five HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.21–2.28 Å. In the third Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.16–2.29 Å. In the fourth Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share corners with five HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.21–2.28 Å. In the fifth Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.16–2.29 Å. In the sixth Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share corners with five HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.21–2.28 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Ho3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Ho3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Ho3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Ho3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Ho3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Ho3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Ho3+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Ho3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Ho3+ atoms. In the thirteenth F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of corner and edge-sharing FK3Ho tetrahedra. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the fifteenth F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing FK3Ho tetrahedra. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the eighteenth F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing FK3Ho tetrahedra. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the twentieth F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing FK3Ho tetrahedra. In the twenty-first F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing FK3Ho tetrahedra. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the twenty-fourth F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing FK3Ho tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(Ni2B)6 by Materials Project

Ho(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ho3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Ho–B bond distances ranging from 2.96–3.29 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 1.98–2.09 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded in a 3-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.10–2.57 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.10 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.00 Å) and one longer (2.09 Å) Ni–B bond lengths. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are one shorter (2.05 Å) and two longer (2.13 Å) Ni–B bond lengths. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.10 Å. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.01–2.08 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Ho3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 7-coordinate geometry to one Ho3+ and seven Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Ho3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to one Ho3+ and eight Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2HoCu3(PbO4)2 by Materials Project

Pb2Sr2HoCu3O8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.83 Å. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ho–O bond lengths are 2.40 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.36 Å) Cu–O bond lengths. Pb2+ is bonded to five O2- atoms to form PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are one shorter (2.19 Å) and four longer (2.71 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ho3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded to one Sr2+, one Cu+1.67+, and four equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OSrCuPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with four equivalent OSr4CuPb octahedra and edges with eight OSrCuPb4 octahedra. The corner-sharing octahedral tilt angles are 20°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2HoPCO7 by Materials Project

Li2HoCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.62 Å. Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.20–2.54 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Ho3+, and one C4+ atom to form distorted edge-sharing OLi2HoC trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, one Ho3+, and one C4+ atom to form distorted edge-sharing OLi2HoC trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+, two equivalent Ho3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ho3+, and one P5+ atom.

36 MATERIALS SCIENCE↗