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DOE OSTI2020

Materials Data on Ho6Mg(GeS7)2 by Materials Project

MgHo6(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.56 Å) and three longer (2.59 Å) Mg–S bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.03 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.71–3.38 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, 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. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ho3+ and one Ge4+ atom to form corner-sharing SHo3Ge tetrahedra. In the second S2- site, S2- is bonded to three equivalent Ho3+ and one Ge4+ atom to form corner-sharing SHo3Ge tetrahedra. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and four Ho3+ atoms. In the sixth S2- site, S2- is bonded to one Mg2+ and three Ho3+ atoms to form distorted SHo3Mg trigonal pyramids that share corners with three SHo3Ge tetrahedra and edges with two equivalent SHo3Mg trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Ho3(Pt2O9)2 by Materials Project

Ba8Ho3(Pt2O9)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.84 Å) and six longer (3.01 Å) Ba–O bond lengths. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–O bond lengths are 2.21 Å. There are two inequivalent Pt+2.75+ sites. In the first Pt+2.75+ site, Pt+2.75+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent HoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. In the second Pt+2.75+ site, Pt+2.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ho3+, and one Pt+2.75+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Ho3+, and one Pt+2.75+ atom to form a mixture of distorted face and corner-sharing OBa4HoPt octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHo3Ge2(O4F)2 by Materials Project

LiHo3(GeO4)2F2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. All Li–O bond lengths are 2.12 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- and one F1- atom to form distorted HoO6F pentagonal bipyramids that share corners with two equivalent HoO6F pentagonal bipyramids, corners with four equivalent GeO4 tetrahedra, an edgeedge with one HoO6F pentagonal bipyramid, and an edgeedge with one GeO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.29–2.44 Å. The Ho–F bond length is 2.23 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.56 Å. Both Ho–F bond lengths are 2.24 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent HoO6F pentagonal bipyramids and an edgeedge with one HoO6F pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. 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 Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ho3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ho3+, and one Ge4+ atom. F1- is bonded in a bent 150 degrees geometry to two Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5(MoO6)2 by Materials Project

Ho5(MoO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent HoO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, an edgeedge with one HoO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with six HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ho–O bond distances ranging from 2.29–2.41 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 HoO6 octahedra, corners with two equivalent MoO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, edges with two equivalent MoO6 octahedra, and edges with six HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ho–O bond distances ranging from 2.30–2.47 Å. In the third Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with eight HoO7 pentagonal bipyramids, and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.28 Å) and four longer (2.34 Å) Ho–O bond lengths. Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with two equivalent HoO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with four HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mo–O bond distances ranging from 1.96–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+ and one Mo+4.50+ atom to form a mixture of distorted corner and edge-sharing OHo3Mo tetrahedra. 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 T-shaped geometry to one Ho3+ and two equivalent Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ho3+ and two equivalent Mo+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(HoS2)2 by Materials Project

Sr(HoS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.09–3.29 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Ho–S bond distances ranging from 2.70–2.76 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Ho–S bond distances ranging from 2.68–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Ho3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Ho3 square pyramids. In the third S2- site, S2- is bonded to two equivalent Sr2+ and three Ho3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Ho3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Ho3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Insights on the corrosion thermodynamics of chromium in molten LiF-NaF-KF eutectic salts

The thermodynamic stability of chromium in the Cr 0 , Cr 2+ , and Cr 3+ oxidation states considering various F - ion coordination compounds was investigated in molten LiF–NaF-KF (FLiNaK) eutectic salt. Potential fluoride ion activity (F - and CrF 3 - ) diagrams were constructed to predict the most stable Cr oxidation states as a function of anion activity, solvation state of chromium ions and potential at 600 °C. The Gibbs free energies of these compounds were estimated by utilizing a combined cyclic voltammetry – Nernst theory analysis approach in FLiNaK salt. To verify the constructed diagrams, X-ray diffraction was utilized after exposure of Cr at various applied potentials to determine whether compounds detected in solidified FLiNaK salts agreed with thermodynamic calculations. This work aims to identify key thermodynamic factors that are significant to chromium corrosion for molten salt nuclear reactor applications. The F - stability region spans the entire region where spontaneous corrosion of Cr occurs. Cr may be oxidized to Cr 2+ and Cr 3+ in the presence HF (due to moisture as an impurity) spontaneously except some conditions of p 1/2 H 2 /a HF etc. This situation is not changed qualitatively for various states of solvation between oxidized Cr solute in F - solvent and this aspect is substantially similar for the two cases (pair 1: Cr 0 /CrF 3 - / CrF 6 3- ; pair 2: Cr 0 /CrF 4 2- /CrF 5 2- ) considered in this work.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Mg24 by Materials Project

Mg24Ho5 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two equivalent Ho atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.38 Å. There are one shorter (3.22 Å) and one longer (3.71 Å) Mg–Ho bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Ho atoms. There are one shorter (2.85 Å) and two longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Ho bond distances ranging from 3.44–3.62 Å. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Ho atoms. All Ho–Ho bond lengths are 3.60 Å. In the second Ho site, Ho is bonded in a 3-coordinate geometry to fifteen Mg and one Ho atom.

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 Ho2Cu(B2O5)2 by Materials Project

Ho2Cu(B2O5)2 is Esseneite-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 2.21–2.61 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six BO4 tetrahedra and edges with two equivalent BO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.35 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of B–O bond distances ranging from 1.43–1.56 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three equivalent BO4 tetrahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ho3+, one Cu2+, and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+, one Cu2+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ho3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoTiFe11N by Materials Project

HoTiFe11N crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a linear geometry to one Ti, ten Fe, and two equivalent N atoms. The Ho–Ti bond length is 3.17 Å. There are a spread of Ho–Fe bond distances ranging from 3.08–3.30 Å. Both Ho–N bond lengths are 2.40 Å. Ti is bonded in a 1-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.92 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho, one Ti, and nine Fe atoms to form distorted FeHo2TiFe9 cuboctahedra that share corners with ten equivalent FeHo2TiFe9 cuboctahedra, corners with two equivalent NHo2Fe4 octahedra, edges with four equivalent FeHo2TiFe9 cuboctahedra, faces with six equivalent FeHo2TiFe9 cuboctahedra, and faces with two equivalent NHo2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.39–2.63 Å. In the second Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. Both Fe–Fe bond lengths are 2.63 Å. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one N atom. Both Fe–Fe bond lengths are 2.66 Å. The Fe–N bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one N atom. Both Fe–Fe bond lengths are 2.67 Å. The Fe–N bond length is 1.91 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.95 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Ho, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.43 Å. N is bonded to two equivalent Ho and four Fe atoms to form NHo2Fe4 octahedra that share corners with eight equivalent FeHo2TiFe9 cuboctahedra, corners with two equivalent NHo2Fe4 octahedra, and faces with eight equivalent FeHo2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4PrHo(Cu3O7)2 by Materials Project

Ba4HoPr(Cu3O7)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.09 Å. Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.43 Å) Ho–O bond lengths. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.50 Å) Pr–O bond lengths. There are three inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.24 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.30 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2CdS4 by Materials Project

CdHo2S4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with four equivalent HoS6 octahedra, edges with four equivalent HoS6 octahedra, and edges with four equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.71 Å) and four longer (2.75 Å) Ho–S bond lengths. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two equivalent CdS6 octahedra, corners with four equivalent HoS6 octahedra, edges with four equivalent HoS6 octahedra, and edges with four equivalent CdS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.68 Å) and four longer (2.75 Å) Ho–S bond lengths. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent HoS6 octahedra, corners with four equivalent CdS6 octahedra, and edges with eight HoS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.75 Å) and two longer (2.82 Å) Cd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a square co-planar geometry to three Ho3+ and one Cd2+ atom. In the second S2- site, S2- is bonded to three Ho3+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SHo3Cd2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(HoS2)2 by Materials Project

Yb(HoS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent HoS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent HoS8 hexagonal bipyramids. There are four shorter (2.80 Å) and four longer (3.00 Å) Yb–S bond lengths. Ho3+ is bonded to eight equivalent S2- atoms to form distorted HoS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent HoS8 hexagonal bipyramids, edges with four equivalent HoS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent HoS8 hexagonal bipyramids. There are a spread of Ho–S bond distances ranging from 2.74–2.98 Å. S2- is bonded to two equivalent Yb2+ and four equivalent Ho3+ atoms to form a mixture of distorted corner, edge, and face-sharing SYb2Ho4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHo(SO5)2 by Materials Project

KHo(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.62–3.30 Å. Ho is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.47 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Ho atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ho and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, one Ho, and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ho, and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one K, one Ho, and one S atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one Ho atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ho and one S atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ho and one S atom.

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 Ho6Ag(GeS7)2 by Materials Project

Ho6Ag(GeS7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.28 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.29 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.28 Å. In the fourth Ho3+ site, 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. In the fifth Ho3+ site, 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. In the sixth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.74–3.30 Å. Ag2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.61–2.72 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.22–2.25 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.24 Å) Ge–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ho3+ and one Ag2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ho3+ and one Ag2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ho3+ and one Ag2+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ and one Ag2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ and one Ag2+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ and one Ag2+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Ge4+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Ge4+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Ge4+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Ge4+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Ge4+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Ge4+ atom. In the thirteenth S2- site, S2- is bonded in a tetrahedral geometry to three Ho3+ and one Ge4+ atom. In the fourteenth S2- site, S2- is bonded in a tetrahedral geometry to three Ho3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3HoIrRuO9 by Materials Project

Ba3HoRuIrO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent HoO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.01 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, faces with three equivalent HoO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.93–3.08 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, faces with three equivalent HoO6 octahedra, and faces with three equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.93–3.13 Å. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.19 Å) and three longer (2.23 Å) Ho–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent HoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.96 Å) and three longer (2.05 Å) Ru–O bond lengths. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent HoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.99 Å) and three longer (2.05 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ho3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ho3+, and one Ir4+ atom. In the third O2- site, O2- is bonded to four Ba2+, one Ru5+, and one Ir4+ atom to form a mixture of distorted face and corner-sharing OBa4IrRu octahedra. The corner-sharing octahedra tilt angles range from 4–60°.

36 MATERIALS SCIENCE↗