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All sourcesNASA NTRSDOE OSTI
NASA NTRS2021

The Contributions of Gauge-Based Precipitation and SMAP Brightness Temperature Observations to the Skill of the SMAP Level-4 Soil Moisture Product

Soil Moisture Active Passive (SMAP) mission L-band brightness temperature (Tb) observations are routinely assimilated into the Catchment land surface model to generate Level-4 Soil Moisture (L4_SM) estimates of global surface and root-zone soil moisture at 9-km, 3-hourly resolution with ~2.5-day latency. The Catchment model in the L4_SM algorithm is driven with ¼-degree, hourly surface meteorological forcing data from the Goddard Earth Observing System (GEOS). Outside of Africa and the high latitudes, GEOS precipitation is corrected using Climate Prediction Center Unified (CPCU) gauge-based, ½-degree, daily precipitation. L4_SM soil moisture was previously shown to improve over land model-only estimates that use CPCU precipitation but no Tb assimilation (CPCU_SIM). Here, we additionally examine the skill of model-only (CTRL) and Tb assimilation-only (SMAP_DA) estimates derived without CPCU precipitation. Soil moisture is assessed versus in situ measurements in well-instrumented regions and globally through the Instrumental Variable (IV) method using independent soil moisture retrievals from the Advanced Scatterometer. At the in situ locations, SMAP_DA and CPCU_SIM have comparable soil moisture skill improvements relative to CTRL for the unbiased root-mean-square error (surface and root-zone) and correlation metrics (root-zone only). In the global average, SMAP Tb assimilation increases the surface soil moisture anomaly correlation by 0.10-0.11 compared to an increase of 0.02-0.03 from the CPCU-based precipitation corrections. The contrast is particularly strong in central Australia, where CPCU is known to have errors and observation-minus-forecast Tb residuals are larger when CPCU precipitation is used. Validation versus streamflow measurements in the contiguous U.S. reveals that CPCU precipitation provides most of the skill gained in L4_SM runoff estimates over CTRL.

SMAP↗
NASA NTRS2021

Stokes resolved differential temperature: an important metric of polarimetric precision in the long-wave infrared

In remote sensing, radiometric measurements taken in the mid-wave infrared and beyond (λ >3μm) are commonly reported in units of Kelvin by utilizing Planck’s radiation law to relate measured radiance and target brightness temperature (Tb). Thus, it is desirable to match this formalism in thermal polarimetry and report the unnormalized Stokes parameters in units of K instead of radiance (Wm−2sr−1). This approach also al-lows common performance metrics in long-wave infrared (LWIR) imaging such as Noise Equivalent DifferentialTemperature (NEDT) to be modified and extended to metrics of polarimetric accuracy and precision. However, since the relationship between measured radiance and Tb are non-linear, the conversion of I, Q, and U in units of radiance to Tb,Tb,Q, and Tb,U in K is ambiguous. As a solution a metric of performance for thermal linear Stokes polarimetry, the Stokes resolved differential temperature (SRDT), is introduced.

polarimetry↗
NASA NTRS2022

Robustness of Vegetation Optical Depth Retrievals Based on L-Band Global Radiometry

Microwave vegetation optical depth (VOD) and soil moisture (SM) can be simultaneously retrieved based on L-band radiometry with polarization information. VOD is indicative of the vegetation water content (VWC) because it captures the extinction of land surface emission. If the connectivity of VOD to VWC is robust, the pair of VWC-SM observations can be viable bases for understanding soil–plant–atmosphere water relations, providing new perspectives on ecosystem science. Simultaneous SM–VOD retrievals are feasible by inverting the τ−ω model with two independent datasets in dual-channel algorithms. However, given correlated satellite vertical and horizontal brightness temperatures (TBs; TB v and TB h ), an ill-posed inverse problem arises where TB errors result in high uncertainties of retrievals. In this study, we apply the degrees-of-information (DoI) metric and propose a signal-to-noise ratio (SNR) metric to assess the “retrievability” of VOD given the Soil Moisture Active Passive (SMAP) TB v –TB h linear dependence. The application of these metrics allows determining where the VOD retrievals are robust and reliable. This is a necessary step in supporting the applications of VOD in ecology and hydrology. Results show that regions with mainly nonwoody vegetation have the best potential for VOD retrievals, though regularization is necessary. We then assess VOD time variations from two regularization products that reduce the impact of underdetermined inversions: the L3 dual-channel algorithm (L3-DCA) and the multitemporal dual-channel algorithm (MTDCA), which constrain VOD time dynamics with and without using a priori VOD climatology, respectively. Though they both reduce noise, especially in the VOD retrievals, they result in differences in VOD seasonal amplitude and coupling to SM at high frequencies as we outline here.

Microwave↗
DOE OSTI2020

Materials Data on TbCu5 by Materials Project

TbCu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.89 Å) and twelve longer (3.24 Å) Tb–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Tb and eight Cu atoms to form a mixture of edge, corner, and face-sharing CuTb4Cu8 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.52 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Tb and nine Cu atoms. All Cu–Cu bond lengths are 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbRh5 by Materials Project

TbRh5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.03 Å) and twelve longer (3.40 Å) Tb–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent Tb and six equivalent Rh atoms. All Rh–Rh bond lengths are 2.64 Å. In the second Rh site, Rh is bonded to four equivalent Tb and eight Rh atoms to form a mixture of edge, face, and corner-sharing RhTb4Rh8 cuboctahedra. All Rh–Rh bond lengths are 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Al6Si4Pt by Materials Project

Tb2PtAl6Si4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded to six Si atoms to form TbSi6 octahedra that share corners with twelve AlSi4 tetrahedra, edges with six equivalent TbSi6 octahedra, and edges with six AlSi4 tetrahedra. There are three shorter (2.95 Å) and three longer (2.98 Å) Tb–Si bond lengths. Pt is bonded in a body-centered cubic geometry to eight Al atoms. There are six shorter (2.54 Å) and two longer (2.55 Å) Pt–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to one Pt and three equivalent Si atoms to form AlSi3Pt tetrahedra that share corners with three equivalent TbSi6 octahedra, corners with ten AlSiPt3 tetrahedra, edges with three equivalent TbSi6 octahedra, and edges with three equivalent AlSiPt3 tetrahedra. The corner-sharing octahedral tilt angles are 15°. All Al–Si bond lengths are 2.56 Å. In the second Al site, Al is bonded to four equivalent Si atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent TbSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent TbSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are three shorter (2.50 Å) and one longer (2.54 Å) Al–Si bond lengths. In the third Al site, Al is bonded to three equivalent Pt and one Si atom to form distorted AlSiPt3 tetrahedra that share corners with three equivalent TbSi6 octahedra, corners with twelve AlSiPt3 tetrahedra, and edges with six AlSiPt3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. The Al–Si bond length is 2.62 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to three equivalent Tb and four Al atoms to form a mixture of distorted edge and corner-sharing SiTb3Al4 pentagonal bipyramids. In the second Si site, Si is bonded to three equivalent Tb and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SiTb3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Al6Si4Au by Materials Project

Tb2AuAl6Si4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded to six Si atoms to form distorted TbSi6 octahedra that share corners with twelve AlSi4 tetrahedra, edges with six equivalent TbSi6 octahedra, and edges with six AlSi4 tetrahedra. There are three shorter (2.97 Å) and three longer (2.98 Å) Tb–Si bond lengths. Au is bonded in a body-centered cubic geometry to eight Al atoms. There are six shorter (2.57 Å) and two longer (2.63 Å) Au–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to one Au and three equivalent Si atoms to form AlSi3Au tetrahedra that share corners with three equivalent TbSi6 octahedra, corners with ten AlSiAu3 tetrahedra, edges with three equivalent TbSi6 octahedra, and edges with three equivalent AlSiAu3 tetrahedra. The corner-sharing octahedral tilt angles are 17°. All Al–Si bond lengths are 2.55 Å. In the second Al site, Al is bonded to four equivalent Si atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent TbSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent TbSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are three shorter (2.51 Å) and one longer (2.54 Å) Al–Si bond lengths. In the third Al site, Al is bonded to three equivalent Au and one Si atom to form distorted AlSiAu3 tetrahedra that share corners with three equivalent TbSi6 octahedra, corners with twelve AlSiAu3 tetrahedra, and edges with six AlSiAu3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. The Al–Si bond length is 2.58 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to three equivalent Tb and four Al atoms to form a mixture of distorted corner and edge-sharing SiTb3Al4 pentagonal bipyramids. In the second Si site, Si is bonded to three equivalent Tb and four equivalent Al atoms to form a mixture of distorted corner and edge-sharing SiTb3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCo5 by Materials Project

TbCo5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.85 Å) and twelve longer (3.16 Å) Tb–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Tb and eight Co atoms to form a mixture of corner, edge, and face-sharing CoTb4Co8 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.47 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Tb and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4(SiS4)3 by Materials Project

Tb4(SiS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–2.85 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.78–2.97 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.84–3.01 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.80–3.17 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.16 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.09–2.15 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two Tb3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Tb3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three Tb3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Tb3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Tb3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4Si2S3O7 by Materials Project

Tb4Si2S3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.87 Å) and two longer (2.89 Å) Tb–S bond lengths. There are a spread of Tb–O bond distances ranging from 2.40–2.54 Å. In the second Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.78 Å) and one longer (2.81 Å) Tb–S bond lengths. There are one shorter (2.31 Å) and two longer (2.45 Å) Tb–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one STb4O2 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent Tb3+ and twelve O2- atoms. There are eight shorter (3.18 Å) and four longer (3.23 Å) S–O bond lengths. In the second S2- site, S2- is bonded to four equivalent Tb3+ and two equivalent O2- atoms to form distorted STb4O2 octahedra that share corners with four equivalent SiO4 tetrahedra and corners with four equivalent OTb3SiS tetrahedra. Both S–O bond lengths are 3.11 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Tb3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ and one S2- atom. In the second O2- site, O2- is bonded to three Tb3+, one Si4+, and one S2- atom to form distorted OTb3SiS tetrahedra that share a cornercorner with one STb4O2 octahedra, a cornercorner with one OTb3SiS tetrahedra, and edges with two equivalent OTb3SiS tetrahedra. The corner-sharing octahedral tilt angles are 82°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+, one Si4+, and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Si2O7 by Materials Project

Tb2Si2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.71 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share corners with seven SiO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.22–2.42 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.25–2.86 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.43 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.75 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tb3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Tb3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Tb3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Tb3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tb3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tb3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2SiSeO4 by Materials Project

Tb2SiSeO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to two equivalent Se2- and six O2- atoms. Both Tb–Se bond lengths are 3.06 Å. There are a spread of Tb–O bond distances ranging from 2.37–2.45 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to two equivalent Se2- and six O2- atoms. There are one shorter (2.89 Å) and one longer (3.00 Å) Tb–Se bond lengths. There are a spread of Tb–O bond distances ranging from 2.41–2.55 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. Se2- is bonded in a 4-coordinate geometry to four Tb3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbB4 by Materials Project

TbB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eight B atoms. There are a spread of Tb–B bond distances ranging from 2.59–2.80 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 5-coordinate geometry to five B atoms. There is one shorter (1.62 Å) and four longer (1.76 Å) B–B bond length. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Tb and four B atoms. Both B–B bond lengths are 1.68 Å. In the third B site, B is bonded in a 5-coordinate geometry to four equivalent Tb and one B atom. The B–B bond length is 1.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbIn5Rh by Materials Project

TbRhIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve In atoms to form TbIn12 cuboctahedra that share corners with four equivalent TbIn12 cuboctahedra, faces with four equivalent TbIn12 cuboctahedra, and faces with four equivalent InTb4In8 cuboctahedra. There are eight shorter (3.26 Å) and four longer (3.30 Å) Tb–In bond lengths. Rh is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Rh–In bond lengths are 2.78 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Tb and eight equivalent In atoms to form distorted InTb4In8 cuboctahedra that share corners with four equivalent InTb4In8 cuboctahedra, faces with four equivalent TbIn12 cuboctahedra, and faces with four equivalent InTb4In8 cuboctahedra. All In–In bond lengths are 3.26 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Rh, and two equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3(MnC3)2 by Materials Project

Tb3(MnC3)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Tb+3.33+ is bonded in a 8-coordinate geometry to eight C+2.33- atoms. There are a spread of Tb–C bond distances ranging from 2.47–2.81 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent C+2.33- atoms to form face-sharing MnC6 octahedra. All Mn–C bond lengths are 2.12 Å. In the second Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three equivalent C+2.33- atoms. All Mn–C bond lengths are 1.83 Å. There are two inequivalent C+2.33- sites. In the first C+2.33- site, C+2.33- is bonded in a 7-coordinate geometry to four equivalent Tb+3.33+, two equivalent Mn2+, and one C+2.33- atom. The C–C bond length is 1.37 Å. In the second C+2.33- site, C+2.33- is bonded in a 6-coordinate geometry to four equivalent Tb+3.33+, one Mn2+, and one C+2.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4Se3N2 by Materials Project

Tb4N2Se3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to one N3- and five Se2- atoms. The Tb–N bond length is 2.17 Å. There are a spread of Tb–Se bond distances ranging from 2.84–3.25 Å. In the second Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to three equivalent N3- and three Se2- atoms. There are one shorter (2.25 Å) and two longer (2.36 Å) Tb–N bond lengths. There are one shorter (3.01 Å) and two longer (3.07 Å) Tb–Se bond lengths. N3- is bonded to four Tb3+ atoms to form NTb4 tetrahedra that share a cornercorner with one SeTb6 octahedra, corners with seven equivalent SeTb5 square pyramids, corners with two equivalent NTb4 tetrahedra, edges with two equivalent SeTb6 octahedra, an edgeedge with one SeTb5 square pyramid, and edges with two equivalent NTb4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Tb3+ atoms to form SeTb5 square pyramids that share corners with two equivalent SeTb6 octahedra, corners with seven equivalent NTb4 tetrahedra, edges with three equivalent SeTb6 octahedra, edges with four equivalent SeTb5 square pyramids, and an edgeedge with one NTb4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. In the second Se2- site, Se2- is bonded to six Tb3+ atoms to form distorted SeTb6 octahedra that share corners with four equivalent SeTb5 square pyramids, corners with two equivalent NTb4 tetrahedra, edges with two equivalent SeTb6 octahedra, edges with six equivalent SeTb5 square pyramids, and edges with four equivalent NTb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbNi5 by Materials Project

TbNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are six shorter (2.81 Å) and twelve longer (3.13 Å) Tb–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.42 Å. In the second Ni site, Ni is bonded to four equivalent Tb and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiTb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Si2Cl5O6 by Materials Project

Tb3Si2O6Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to two O2- and five Cl1- atoms to form distorted TbCl5O2 pentagonal bipyramids that share corners with four equivalent TbCl5O2 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, an edgeedge with one TbCl2O6 hexagonal bipyramid, and edges with two equivalent TbCl5O2 pentagonal bipyramids. Both Tb–O bond lengths are 2.24 Å. There are a spread of Tb–Cl bond distances ranging from 2.67–2.88 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- and two equivalent Cl1- atoms to form distorted TbCl2O6 hexagonal bipyramids that share corners with four equivalent TbCl2O6 hexagonal bipyramids, edges with two equivalent TbCl5O2 pentagonal bipyramids, and edges with four equivalent SiO4 tetrahedra. There are four shorter (2.37 Å) and two longer (2.89 Å) Tb–O bond lengths. Both Tb–Cl bond lengths are 2.71 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TbCl5O2 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent TbCl2O6 hexagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Tb3+ and two equivalent Si4+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Tb3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Tb3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Tb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Tb3+ atoms.

36 MATERIALS SCIENCE↗