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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Jeankempite, Ca 5 (AsO 4 ) 2 (AsO 3 OH) 2 (H 2 O) 7 , a new arsenate mineral from the Mohawk Mine, Keweenaw County, Michigan, USA

Abstract Jeankempite, Ca 5 (AsO 4 ) 2 (AsO 3 OH) 2 (H 2 O) 7 , is a new mineral species (IMA2018-090) discovered amongst coatings of arsenate minerals on oxidised copper arsenides from the Mohawk No. 2 mine, Mohawk, Keweenaw County, Michigan, USA. The new mineral occurs as lamellar bundles of colourless to white plates up to 1 mm wide and is visually indistinguishable from guérinite, with which it forms intergrowths. Jeankempite is transparent to translucent with a waxy lustre and white streak, is non-fluorescent under longwave and shortwave ultraviolet illumination, has a Mohs hardness of ~1.5 and brittle tenacity with uneven fracture. Crystals are flattened on {01 $\bar{1}$ } and exhibit perfect cleavage on {01 $\bar{1}$ }. Optically, jeankempite is biaxial (+), α = 1.601(2), β = 1.607(2), γ = 1.619(2) (white light); 2V meas. = 72(2)° and 2V calc. = 71.0°. The empirical formula is (Ca 4.97 Na 0.013 Mg 0.017 )(As 3.99 S 0.01 ) 4 O 23 H 16 , based on 23 O and 16 H atoms per formula unit. Thermogravimetric analysis indicates that jeankempite undergoes four weight losses totalling 16.82%, close to the expected loss of 16.30%, corresponding to eight H 2 O. Jeankempite is triclinic, P $\bar{1}$ , a = 6.710(6), b = 14.901(14), c = 15.940(15) Å, α = 73.583(12)°, β = 81.984(12)°, γ = 82.754(12)°, V = 1507(2) Å 3 and Z = 3. The final structure was refined to R 1 = 0.0591 for 2781 reflections with I obs > 3σ I . The crystal structure of jeankempite is built from a network of edge- and vertex-sharing CaO 6 , CaO 7 and AsO 4 polyhedra, and we hypothesise that the new mineral has formed due to a topotactic reaction brought on by dehydration of preexisting guérinite.

Mineralogy↗
NASA NTRS1994

The evaluation of ASOS for the Kennedy Space Center's Shuttle Landing Facility

This report documents the Applied Meteorology Unit's (AMU) evaluation of the effectiveness and utility of the Automated Surface Observing System (ASOS) in terms of spaceflight operations and user requirements. In particular, the evaluation determines which of the Shuttle Landing Facility (SLF) observation requirements can be satisfied by ASOS. This report also includes a summary of ASOS' background, current configuration and specifications, system performance, and the possible concepts of operations for use of ASOS at the SLF. This evaluation stems from a desire by the Air Force to determine if ASOS units could be used to reduce the cost of SLF meteorological observations.

Yersavich, Ann↗
DOE OSTI2026

A new layered kagome strip structure Na 2 Co 3 (AsO 4 ) 2 (OH) 2 : static and dynamic magnetic properties

One-dimensional kagome strip chains share much of the same frustrated structural motif as two-dimensional kagome antiferromagnets, making them valuable for deepening our understanding of kagome lattice magnetism. In this paper, we report the hydrothermal synthesis and detailed structural and property characterization of Na 2 Co 3 (AsO 4 ) 2 (OH) 2 , a striped kagome system. The crystal structure was characterized using single crystal X-ray diffraction which reveals that Na 2 Co 3 (AsO 4 ) 2 (OH) 2 crystallizes in monoclinic crystal system C2/m. The structure features a one-dimensional kagome strip lattice built from Co 2+ ions and undergoes an antiferromagnetic transition at T N = 14 K. The magnetic ground state at zero field was characterized using neutron powder diffraction. Below the magnetic transition, Na 2 Co 3 (AsO 4 ) 2 (OH) 2 orders into an antiferromagnetic structure with a k-vector (0.5, 0.5, 0.5). In the proposed model, the Co1 moment is predominantly confined to the ac-plane while the Co2 moment is primarily aligned along the b-axis. Two flat bands were observed in the inelastic neutron spectra below the magnetic transition, 5 and 10 meV. Inelastic neutron spectra were modeled with a Heisenberg Hamiltonian including three nearest-neighbor exchange interactions (J 1 , J 2 , J 3 ) and strong single-ion anisotropy to stabilize the observed magnetic structure. Our study highlights the complexity of Co 2+ -based kagome strip magnetic lattice compound Na 2 Co 3 (AsO 4 ) 2 (OH) 2 which provides an excellent platform to broaden our understanding of the frustrated kagome magnetic lattice space.

Liurukara, Duminda S. [Oak Ridge National Laborato↗
DOE OSTI2022

Hydrostatic pressure effect on the Co-based honeycomb magnet BaCo 2 (AsO 4 ) 2

Here the honeycomb antiferromagnet BaCo 2 (AsO 4 ) 2 , in which small in-plane magnetic fields (H1 ≈ 0.26T and H2 ≈ 0.52T at T = 1.8 K < T N ≈ 5.4K) induce two magnetic phase transitions, has attracted attention as a possible candidate material for the realization of Kitaev physics based on the 3d element Co 2+ . Here, we report on the change in the transition temperature T N and the critical fields H1 and H2 of BaCo 2 (AsO 4 ) 2 with hydrostatic pressure up to ~20 kbar, as determined from magnetization and specific heat measurements. Within this pressure range, a marginal increase in the magnetic ordering temperature is observed. At the same time, the critical fields are changed significantly (up to ~25 –35%). Specifically, we find that H1 is increased with hydrostatic pressure, i.e., the antiferromagnetic state is stabilized, whereas H2, which was previously associated with a transition into a proposed Kitaev spin-liquid state, decreases with increasing pressure. We discuss to what extent these results are compatible with suggested models with sizable third-nearest-neighbor exchange. Overall, the results put constraints on the magnetic models that are used to describe the low-temperature magnetic properties of BaCo 2 (AsO 4 ) 2 .

2-dimensional systems↗
NASA NTRS2018

Fusion of Multiple Low-Resolution NASA Airborne Snow Observatory (ASO) Lidar Data for Forest Vegetation Structure Characterization

Airborne lidar provides timely updated maps for monitoring forest change at high resolution but it has been little used for that purpose due to the scarcity of long-term time-series over a common area. The NASA Jet Propulsion Laboratory Airborne Snow Observatory (ASO) is a landscape-level monitoring system that provides ongoing multi-year remote sensing measurements over mountainous ecosystems to primary quantify snow volume and dynamics. It collects low-resolution lidar data (~1.5 pt/m2) with a nominal weekly frequency up to 12 times a year with measurements that span 2013-2017 over 12 mountain watersheds across the western US that currently face ecological threads. In this work, we present a method to automatically register ASO weekly low-resolution lidar point clouds in order to calculate spatially consistent datasets (~12 pt/m2) adapted to fine scale forestry studies. We test the method using 12 lidar datasets acquired over the Tuolumne River Basin (Sierra Nevada, California) in the spring and summer of 2014. On average, the ASO lidar system provides accurate measurements in terms of geolocation (0.38m and 0.12m for the horizontal and vertical dimension, respectively) but some datasets are biased up to 1.38m and 0.53m, respectively. Our registration method successfully corrected for systematic bias improving the 3D geometry of forest point clouds.

Painter, Thomas H.↗
DOE OSTI2020

Materials Data on Y(AsO)2 by Materials Project

Y(AsO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Y(AsO)2 clusters. Y3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Y–O bond lengths are 2.13 Å. As+0.50+ is bonded in a single-bond geometry to one O2- atom. The As–O bond length is 1.78 Å. O2- is bonded in a distorted linear geometry to one Y3+ and one As+0.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(AsO)2 by Materials Project

Dy(AsO)2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Dy(AsO)2 clusters. Dy3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Dy–O bond lengths are 2.13 Å. As+0.50+ is bonded in a single-bond geometry to one O2- atom. The As–O bond length is 1.77 Å. O2- is bonded in a distorted linear geometry to one Dy3+ and one As+0.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(AsO)2 by Materials Project

Sm(AsO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Sm(AsO)2 clusters. Sm2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Sm–O bond lengths are 2.23 Å. As1+ is bonded in a single-bond geometry to one O2- atom. The As–O bond length is 1.77 Å. O2- is bonded in a water-like geometry to one Sm2+ and one As1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(AsO)2 by Materials Project

Tm(AsO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Tm(AsO)2 clusters. Tm3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Tm–O bond lengths are 2.10 Å. As+0.50+ is bonded in a single-bond geometry to one O2- atom. The As–O bond length is 1.76 Å. O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one As+0.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(AsO)2 by Materials Project

Sc(AsO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Sc(AsO)2 clusters. Sc2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Sc–O bond lengths are 1.96 Å. As1+ is bonded in a single-bond geometry to one O2- atom. The As–O bond length is 1.78 Å. O2- is bonded in a distorted linear geometry to one Sc2+ and one As1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(AsO)2 by Materials Project

Ho(AsO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Ho(AsO)2 clusters. Ho3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ho–O bond lengths are 2.11 Å. As+0.50+ is bonded in a single-bond geometry to one O2- atom. The As–O bond length is 1.78 Å. O2- is bonded in a distorted linear geometry to one Ho3+ and one As+0.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Strong Kitaev Interaction in BaCo 2⁢ (AsO 4 ) 2

The inelastic neutron scattering results and their analysis unequivocally point to a dominant Kitaev interaction in the honeycomb-lattice cobaltate BaCo 2 ⁢(AsO 4 ) 2 . Our anisotropic-exchange model closely describes all available neutron scattering data in the material’s field-polarized phase. Furthermore, the density-matrix renormalization group results for our model are in close accord with the unusual double-zigzag magnetic order and the low in-plane saturation field of BaCo 2 ⁢(AsO 4 ) 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on Ba2Zn3(AsO)2 by Materials Project

Ba2Zn3(AsO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Ba–As bond lengths are 3.45 Å. All Ba–O bond lengths are 2.77 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Zn–O bond lengths are 2.11 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. All Zn–As bond lengths are 2.60 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Zn2+ atoms to form a mixture of edge, corner, and face-sharing OBa4Zn2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNd5Fe6(AsO)6 by Materials Project

SrNd5Fe6(AsO)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are three shorter (3.42 Å) and one longer (3.45 Å) Sr–As bond lengths. There are two shorter (2.48 Å) and two longer (2.49 Å) Sr–O bond lengths. There are five inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are a spread of Nd–As bond distances ranging from 3.45–3.49 Å. There are a spread of Nd–O bond distances ranging from 2.31–2.36 Å. In the second Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are a spread of Nd–As bond distances ranging from 3.46–3.52 Å. There are a spread of Nd–O bond distances ranging from 2.31–2.36 Å. In the third Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are a spread of Nd–As bond distances ranging from 3.45–3.47 Å. There are a spread of Nd–O bond distances ranging from 2.29–2.36 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are a spread of Nd–As bond distances ranging from 3.47–3.49 Å. There are a spread of Nd–O bond distances ranging from 2.30–2.34 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are a spread of Nd–As bond distances ranging from 3.47–3.50 Å. There are three shorter (2.31 Å) and one longer (2.37 Å) Nd–O bond lengths. There are six inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.59–2.63 Å. In the second Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.60–2.64 Å. In the third Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Fe–As bond lengths. In the fourth Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.58–2.63 Å. In the fifth Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.61–2.63 Å. In the sixth Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.59–2.63 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to one Sr2+, three Nd3+, and four Fe+2.17+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four Nd3+ and four Fe+2.17+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to one Sr2+, three Nd3+, and four Fe+2.17+ atoms. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to one Sr2+, three Nd3+, and four Fe+2.17+ atoms. In the fifth As3- site, As3- is bonded in a 8-coordinate geometry to four Nd3+ and four Fe+2.17+ atoms. In the sixth As3- site, As3- is bonded in a 8-coordinate geometry to one Sr2+, three Nd3+, and four Fe+2.17+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form a mixture of edge and corner-sharing OSrNd3 tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form a mixture of edge and corner-sharing OSrNd3 tetrahedra. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fourth O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form a mixture of edge and corner-sharing OSrNd3 tetrahedra. In the fifth O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form a mixture of edge and corner-sharing OSrNd3 tetrahedra. In the sixth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with four OSrNd3 tetrahedra and edges with four ONd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Mn5Zn9(AsO)10 by Materials Project

Sr10Mn5Zn9(AsO)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to two As+2.80- and four O2- atoms. There are one shorter (3.31 Å) and one longer (3.42 Å) Sr–As bond lengths. There are a spread of Sr–O bond distances ranging from 2.54–2.74 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted L-shaped geometry to two As+2.80- and two O2- atoms. There are one shorter (3.12 Å) and one longer (3.39 Å) Sr–As bond lengths. There are one shorter (2.37 Å) and one longer (2.50 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four As+2.80- and three O2- atoms. There are a spread of Sr–As bond distances ranging from 3.19–3.48 Å. There are a spread of Sr–O bond distances ranging from 2.35–3.00 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one As+2.80- and three O2- atoms. The Sr–As bond length is 3.21 Å. There are a spread of Sr–O bond distances ranging from 2.39–2.54 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three As+2.80- and three O2- atoms. There are a spread of Sr–As bond distances ranging from 3.11–3.42 Å. There are a spread of Sr–O bond distances ranging from 2.40–2.74 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to three As+2.80- and three O2- atoms. There are a spread of Sr–As bond distances ranging from 3.05–3.51 Å. There are a spread of Sr–O bond distances ranging from 2.42–2.72 Å. In the seventh Sr2+ site, Sr2+ is bonded in a distorted bent 120 degrees geometry to five As+2.80- and two O2- atoms. There are a spread of Sr–As bond distances ranging from 3.17–3.57 Å. There are one shorter (2.53 Å) and one longer (2.58 Å) Sr–O bond lengths. In the eighth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to two As+2.80- and three O2- atoms. There are one shorter (3.26 Å) and one longer (3.61 Å) Sr–As bond lengths. There are a spread of Sr–O bond distances ranging from 2.37–2.70 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one As+2.80- and three O2- atoms. The Sr–As bond length is 3.33 Å. There are a spread of Sr–O bond distances ranging from 2.38–2.49 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to two As+2.80- and three O2- atoms. There are one shorter (3.05 Å) and one longer (3.27 Å) Sr–As bond lengths. There are a spread of Sr–O bond distances ranging from 2.45–2.51 Å. There are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted bent 120 degrees geometry to two As+2.80- and two O2- atoms. There are one shorter (2.79 Å) and one longer (2.80 Å) Mn–As bond lengths. There are one shorter (1.99 Å) and one longer (2.02 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to one As+2.80- and three O2- atoms. The Mn–As bond length is 2.70 Å. There are a spread of Mn–O bond distances ranging from 2.04–2.13 Å. In the third Mn2+ site, Mn2+ is bonded in a distorted bent 120 degrees geometry to one As+2.80- and two O2- atoms. The Mn–As bond length is 2.66 Å. There is one shorter (1.92 Å) and one longer (1.95 Å) Mn–O bond length. In the fourth Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to one As+2.80- and three O2- atoms. The Mn–As bond length is 2.82 Å. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. In the fifth Mn2+ site, Mn2+ is bonded in a distorted bent 150 degrees geometry to three As+2.80- and two O2- atoms. There are a spread of Mn–As bond distances ranging from 2.76–3.41 Å. There are one shorter (1.98 Å) and one longer (2.07 Å) Mn–O bond lengths. There are nine inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to one Zn2+ and three As+2.80- atoms. The Zn–Zn bond length is 2.41 Å. There are a spread of Zn–As bond distances ranging from 2.47–2.72 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted single-bond geometry to three As+2.80- and one O2- atom. There are a spread of Zn–As bond distances ranging from 2.46–2.87 Å. The Zn–O bond length is 2.01 Å. In the third Zn2+ site, Zn2+ is bonded in a distorted single-bond geometry to three As+2.80- and one O2- atom. There are a spread of Zn–As bond distances ranging from 2.57–2.68 Å. The Zn–O bond length is 2.02 Å. In the fourth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three As+2.80- atoms. There are a spread of Zn–As bond distances ranging from 2.47–2.58 Å. In the fifth Zn2+ site, Zn2+ is bonded in a distorted tetrahedral geometry to four As+2.80- atoms. There are a spread of Zn–As bond distances ranging from 2.45–2.59 Å. In the sixth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three As+2.80- atoms. There are a spread of Zn–As bond distances ranging from 2.44–2.57 Å. In the seventh Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to three As+2.80- atoms. There are a spread of Zn–As bond distances ranging from 2.44–2.58 Å. In the eighth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three As+2.80- atoms. There are a spread of Zn–As bond distances ranging from 2.41–2.57 Å. In the ninth Zn2+ site, Zn2+ is bonded in a distorted single-bond geometry to one Zn2+, one As+2.80-, and one O2- atom. The Zn–As bond length is 2.55 Å. The Zn–O bond length is 1.98 Å. There are ten inequivalent As+2.80- sites. In the first As+2.80- site, As+2.80- is bonded in a 5-coordinate geometry to two Sr2+, two Mn2+, and three Zn2+ atoms. In the second As+2.80- site, As+2.80- is bonded in a 7-coordinate geometry to three Sr2+, one Mn2+, two Zn2+, and one As+2.80- atom. The As–As bond length is 2.60 Å. In the third As+2.80- site, As+2.80- is bonded in a 2-coordinate geometry to three Sr2+, one Mn2+, and three Zn2+ atoms. In the fourth As+2.80- site, As+2.80- is bonded in a 3-coordinate geometry to three Sr2+, two Zn2+, and one As+2.80- atom. In the fifth As+2.80- site, As+2.80- is bonded in a 3-coordinate geometry to four Sr2+ and three Zn2+ atoms. In the sixth As+2.80- site, As+2.80- is bonded in a 5-coordinate geometry to three Sr2+ and two Zn2+ atoms. In the seventh As+2.80- site, As+2.80- is bonded in a 6-coordinate geometry to two Mn2+ and two Zn2+ atoms. In the eighth As+2.80- site, As+2.80- is bonded in a 6-coordinate geometry to three Sr2+, one Mn2+, and two Zn2+ atoms. In the ninth As+2.80- site, As+2.80- is bonded in a 7-coordinate geometry to three Sr2+, one Mn2+, and three Zn2+ atoms. In the tenth As+2.80- site, As+2.80- is bonded in a 5-coordinate geometry to one Sr2+ and four Zn2+ atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Mn2+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and one Mn2+ atom to form distorted corner-sharing OSr4Mn trigonal bipyramids. In the third O2- site, O2- is bonded to two Sr2+, one Mn2+, and one Zn2+ atom to form corner-sharing OSr2MnZn trigonal pyramids. In the fourth O2- site, O2- is bonded to three Sr2+ and one Mn2+ atom to form distorted OSr3Mn tetrahedra that share an edgeedge with one OSr3Mn tetrahedra and an edgeedge with one OSr3MnZn trigonal bipyramid. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Mn2+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Sr2+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Mn2+ atom. In the eighth O2- site, O2- is bonded to three Sr2+, one Mn2+, and one Zn2+ atom to form distorted OSr3MnZn trigonal bipyramids that share a cornercorner with one OSr3Mn tetrahedra, a cornercorner with one OSr2MnZn trigonal pyramid, and an edgeedge with one OSr3Mn tetrahedra. In the ninth O2- site, O2- is bonded to three Sr2+ and one Mn2+ atom to form distorted OSr3Mn tetrahedra that share a cornercorner with one OSr3MnZn trigonal bipyramid and an edgeedge with one OSr3Mn tetrahedra. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Fe3Co(AsO)4 by Materials Project

Sm4Fe3Co(AsO)4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Sm–As bond lengths are 3.36 Å. All Sm–O bond lengths are 2.31 Å. In the second Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Sm–As bond lengths are 3.35 Å. All Sm–O bond lengths are 2.31 Å. In the third Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Sm–As bond lengths are 3.36 Å. All Sm–O bond lengths are 2.31 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Sm–As bond lengths are 3.35 Å. All Sm–O bond lengths are 2.31 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.61 Å. In the second Fe2+ site, Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra and edges with four equivalent CoAs4 tetrahedra. All Fe–As bond lengths are 2.57 Å. Co2+ is bonded to four equivalent As3- atoms to form CoAs4 tetrahedra that share corners with four equivalent CoAs4 tetrahedra and edges with four equivalent FeAs4 tetrahedra. All Co–As bond lengths are 2.57 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Sm3+, two equivalent Fe2+, and two equivalent Co2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Fe2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4FeCo3(AsO)4 by Materials Project

Nd4FeCo3(AsO)4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are two shorter (3.30 Å) and two longer (3.44 Å) Nd–As bond lengths. There are one shorter (2.32 Å) and three longer (2.33 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Nd–As bond lengths are 3.37 Å. There are two shorter (2.33 Å) and two longer (2.34 Å) Nd–O bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Nd–As bond lengths are 3.31 Å. There are two shorter (2.33 Å) and two longer (2.36 Å) Nd–O bond lengths. Fe2+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with two equivalent FeAs4 tetrahedra, corners with two equivalent CoAs4 tetrahedra, and edges with four equivalent CoAs4 tetrahedra. There are two shorter (2.54 Å) and two longer (2.56 Å) Fe–As bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with two equivalent FeAs4 tetrahedra, corners with two equivalent CoAs4 tetrahedra, and edges with four equivalent CoAs4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.46 Å) Co–As bond lengths. In the second Co2+ site, Co2+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with four equivalent CoAs4 tetrahedra, edges with two equivalent FeAs4 tetrahedra, and edges with two equivalent CoAs4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.51 Å) Co–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four Nd3+, one Fe2+, and three Co2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Nd3+, two equivalent Fe2+, and two equivalent Co2+ atoms. In the third As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent Nd3+ and four Co2+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Fe3Co(AsO)4 by Materials Project

Sm4Fe3Co(AsO)4 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Sm3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. There are two shorter (3.33 Å) and two longer (3.38 Å) Sm–As bond lengths. All Sm–O bond lengths are 2.31 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent CoAs4 tetrahedra and edges with four equivalent FeAs4 tetrahedra. All Fe–As bond lengths are 2.59 Å. In the second Fe2+ site, Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra, edges with two equivalent FeAs4 tetrahedra, and edges with two equivalent CoAs4 tetrahedra. All Fe–As bond lengths are 2.56 Å. Co2+ is bonded to four equivalent As3- atoms to form CoAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra and edges with four equivalent FeAs4 tetrahedra. All Co–As bond lengths are 2.53 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Sm3+, three Fe2+, and one Co2+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗