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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TbOs2 by Materials Project

TbOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are a spread of Tb–Os bond distances ranging from 3.13–3.16 Å. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent Tb3+ and six equivalent Os+1.50- atoms to form a mixture of edge, face, and corner-sharing OsTb6Os6 cuboctahedra. All Os–Os bond lengths are 2.73 Å. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent Tb3+ and six Os+1.50- atoms to form a mixture of edge, face, and corner-sharing OsTb6Os6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.76 Å) Os–Os bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Revisions of ORNL 188 W Process Based on Nonradiological Experiments

Tungsten-188 is in widespread use in the 188 W(t 1/2 = 69 d)/ 188 Re(t 1/2 =16.9 h) biomedical generator. Oak Ridge National Laboratory (ORNL) has been providing this product to the world since 1999. At ORNL, 188 W is produced via irradiation in ORNL’s High Flux Isotope Reactor (HFIR). Enriched 186 W targets in the form of sintered metallic pellets or rings achieve a compact loading in the irradiation vessel, providing a high yield per unit target. The enrichment of the target is >90% 186 W and this isotope undergoes double neutron capture to produce the desired 188W product. While 188 W is produced by neutron bombardment, 191 Os(t 1/2 = 15.4 d) is simultaneously produced as a byproduct requiring separation from 188 W by post irradiation treatment. In the current processing pathway, the irradiated W metal pellets or rings are first converted into an oxide form of WO 3 by heating the irradiated W metal target at 750°C in a quartz reaction vessel inside a vertical furnace under a constant flow of air. During heating, W metal reacts with oxygen in the air to produce WO 3 , which is soluble in 6 M NaOH for later purification process. This oxidation process also converts 188 Os (the decay daughter of 188 W) and 191 Os (the irradiation produced byproduct) into OsO 4 , a highly volatile and toxic gas. The gaseous effluents driven from the quartz reaction vessel are passed through a scrubbing array to remove OsO 4 before the air is discharged from the process. This heterogeneous oxidation method simultaneously achieves two goals: 1). converting metal target to a soluble oxide form and 2). separating volatile OsO 4 away from the solid WO 3 product, although harmful 191 OsO 4 is unfavorable but being taken care of by the down road scrubbing array. In the past twenty years the existing OsO 4 scrubbing array served well in preventing OsO 4 from being released into the environment, until July of 2020 when a minor amount of 191 Os was found to have been released into the environment which resulted in a standby of building 4501 from July 2020 to February 2021.Since October 20 of 2020 a team of researchers from groups of RSTD and NEFD were organized to work for the following tasks: (1) Fully understand the root causes of the July incident of 191 Os release and create a redesigned 191 Os scrubbing array to eliminate the possibility of 191 Os release in future 188 W processes; (2) In Phase-1 tests, select a correct air (O 2 ) flow rate in 188 W process, that provides sufficient oxygen for the oxidation of tungsten metal, while still allowing sufficient resonance time for 191 Os removal by the scrubbers; (3) In Phase-2 tests, confirm the efficiency of the redesigned scrubbing array to absorb excessive amount of non-rad OsO 4 (generated from Os metal powder) at the selected air flow; (4) In Phase-3 tests, simulate the hot cell 188 W process by heating pressed non-rad W-Os pellets in a quartz vessel of new design and the new array under operation parameters selected in Phase-1 and -2; (5) Complete a new operation procedure for 188 W process in hot cell and a TM report as a summary of the Os Mitigation Project. This TM report summarizes the investigation on root causes from technical aspects in July 191 Os release and the correspondent improvement towards the redesigned 191 Os scrubbing system. The report presents the efforts made on selection of optimal operational parameter with the new scrubbing array and the quartz vessel of new design, based on experiment data obtained in Phase-1, -2 and -3 tests. Further renovations for 188 W process and additional improvement of W target treatment will also be discussed.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2020

Materials Data on MgB4Os3 by Materials Project

MgOs3B4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight Os+0.67- atoms. There are four shorter (2.86 Å) and four longer (2.98 Å) Mg–Os bond lengths. There are two inequivalent Os+0.67- sites. In the first Os+0.67- site, Os+0.67- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and six B atoms. There are a spread of Os–B bond distances ranging from 2.19–2.23 Å. In the second Os+0.67- site, Os+0.67- is bonded in a 10-coordinate geometry to four equivalent Mg2+ and six B atoms. There are a spread of Os–B bond distances ranging from 2.18–2.22 Å. There are three inequivalent B sites. In the first B site, B is bonded to six Os+0.67- atoms to form distorted BOs6 pentagonal pyramids that share corners with two equivalent BB4Os4 hexagonal bipyramids, edges with three equivalent BB4Os4 hexagonal bipyramids, and faces with two equivalent BOs6 pentagonal pyramids. In the second B site, B is bonded to four Os+0.67- and four equivalent B atoms to form distorted BB4Os4 hexagonal bipyramids that share corners with two equivalent BOs6 pentagonal pyramids, edges with three equivalent BOs6 pentagonal pyramids, and faces with two equivalent BB4Os4 hexagonal bipyramids. All B–B bond lengths are 2.00 Å. In the third B site, B is bonded in a 6-coordinate geometry to four Os+0.67- and two equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc11Os4 by Materials Project

Sc16Os7Sc6Os crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Sc6Os clusters and one Sc16Os7 framework. In each Sc6Os cluster, Sc is bonded in a single-bond geometry to one Os atom. The Sc–Os bond length is 2.66 Å. Os is bonded in an octahedral geometry to six equivalent Sc atoms. In the Sc16Os7 framework, there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted trigonal planar geometry to three equivalent Os atoms. All Sc–Os bond lengths are 2.74 Å. In the second Sc site, Sc is bonded to four Os atoms to form a mixture of distorted corner and edge-sharing ScOs4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.96 Å) Sc–Os bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the second Os site, Os is bonded in a 12-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Os2 by Materials Project

Os2Ge3 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are three inequivalent Os sites. In the first Os site, Os is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.46–2.65 Å. In the second Os site, Os is bonded in a 6-coordinate geometry to six Ge atoms. There are four shorter (2.42 Å) and two longer (2.71 Å) Os–Ge bond lengths. In the third Os site, Os is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (2.53 Å) and four longer (2.73 Å) Os–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Os atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2B5Os3 by Materials Project

Ca2Os3B5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded in a 2-coordinate geometry to two equivalent Os+0.33- and seven B+0.60- atoms. There are one shorter (3.23 Å) and one longer (3.26 Å) Ca–Os bond lengths. There are a spread of Ca–B bond distances ranging from 2.70–3.20 Å. There are two inequivalent Os+0.33- sites. In the first Os+0.33- site, Os+0.33- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and six B+0.60- atoms. There are a spread of Os–B bond distances ranging from 2.18–2.25 Å. In the second Os+0.33- site, Os+0.33- is bonded in a 5-coordinate geometry to five B+0.60- atoms. There are a spread of Os–B bond distances ranging from 1.96–2.27 Å. There are three inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded to four equivalent Ca2+ and two equivalent Os+0.33- atoms to form edge-sharing BCa4Os2 octahedra. In the second B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two equivalent Ca2+, three Os+0.33-, and two B+0.60- atoms. There is one shorter (1.66 Å) and one longer (1.72 Å) B–B bond length. In the third B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to three equivalent Ca2+, four Os+0.33-, and one B+0.60- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Si5Os3 by Materials Project

Tb2Os3Si5 is Magnesium tetraboride-derived structured and crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tb3+ is bonded in a 1-coordinate geometry to four Os+0.67- and nine Si+0.80- atoms. There are two shorter (3.19 Å) and two longer (3.27 Å) Tb–Os bond lengths. There are a spread of Tb–Si bond distances ranging from 2.82–3.18 Å. There are two inequivalent Os+0.67- sites. In the first Os+0.67- site, Os+0.67- is bonded in a 6-coordinate geometry to two equivalent Tb3+ and six Si+0.80- atoms. There are a spread of Os–Si bond distances ranging from 2.46–2.49 Å. In the second Os+0.67- site, Os+0.67- is bonded in a 12-coordinate geometry to four equivalent Tb3+ and six Si+0.80- atoms. There are four shorter (2.42 Å) and two longer (2.63 Å) Os–Si bond lengths. There are three inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Os+0.67- atoms. In the second Si+0.80- site, Si+0.80- is bonded in a 7-coordinate geometry to three equivalent Tb3+, four Os+0.67-, and two equivalent Si+0.80- atoms. Both Si–Si bond lengths are 2.57 Å. In the third Si+0.80- site, Si+0.80- is bonded in a 11-coordinate geometry to four equivalent Tb3+, three Os+0.67-, and four Si+0.80- atoms. Both Si–Si bond lengths are 2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Ga10Os3 by Materials Project

Tm2Os3Ga10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to four Os and ten Ga atoms. There are two shorter (3.19 Å) and two longer (3.26 Å) Tm–Os bond lengths. There are a spread of Tm–Ga bond distances ranging from 2.93–3.03 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded to two equivalent Tm and ten Ga atoms to form distorted OsTm2Ga10 cuboctahedra that share corners with two equivalent OsTm2Ga10 cuboctahedra, edges with five equivalent OsTm2Ga10 cuboctahedra, and faces with four equivalent OsTm4Ga8 cuboctahedra. There are a spread of Os–Ga bond distances ranging from 2.64–2.71 Å. In the second Os site, Os is bonded to four equivalent Tm and eight Ga atoms to form distorted OsTm4Ga8 cuboctahedra that share corners with four equivalent OsTm4Ga8 cuboctahedra and faces with eight equivalent OsTm2Ga10 cuboctahedra. All Os–Ga bond lengths are 2.68 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to two equivalent Tm, two equivalent Os, and five Ga atoms. There are four shorter (2.67 Å) and one longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, three Os, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.92 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, three Os, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ga10Os3 by Materials Project

Er2Os3Ga10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to four Os and ten Ga atoms. There are two shorter (3.20 Å) and two longer (3.26 Å) Er–Os bond lengths. There are a spread of Er–Ga bond distances ranging from 2.93–3.03 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded to two equivalent Er and ten Ga atoms to form distorted OsEr2Ga10 cuboctahedra that share corners with two equivalent OsEr2Ga10 cuboctahedra, edges with five equivalent OsEr2Ga10 cuboctahedra, and faces with four equivalent OsEr4Ga8 cuboctahedra. There are a spread of Os–Ga bond distances ranging from 2.64–2.72 Å. In the second Os site, Os is bonded to four equivalent Er and eight Ga atoms to form distorted OsEr4Ga8 cuboctahedra that share corners with four equivalent OsEr4Ga8 cuboctahedra and faces with eight equivalent OsEr2Ga10 cuboctahedra. All Os–Ga bond lengths are 2.68 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, three Os, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.92 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, three Os, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.72 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to two equivalent Er, two equivalent Os, and five Ga atoms. The Ga–Ga bond length is 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os5C15SO15 by Materials Project

Os(CO)3Os4C12SO12 is Cubic alpha N2-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Os(CO)3 clusters and four Os4C12SO12 clusters. In each Os(CO)3 cluster, Os2- is bonded in a 3-coordinate geometry to three C+2.80+ atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. There are three inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In each Os4C12SO12 cluster, there are four inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 4-coordinate geometry to three C+2.80+ and one S2- atom. There is two shorter (1.89 Å) and one longer (1.92 Å) Os–C bond length. The Os–S bond length is 2.49 Å. In the second Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.80+ and one S2- atom. There are a spread of Os–C bond distances ranging from 1.89–1.92 Å. The Os–S bond length is 2.51 Å. In the third Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.80+ and one S2- atom. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.45 Å. In the fourth Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.80+ and one S2- atom. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.46 Å. There are twelve inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 4-coordinate geometry to four Os2- atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Os3O10 by Materials Project

Os3Tl3O10 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Os+5.67+ sites. In the first Os+5.67+ site, Os+5.67+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six OsO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four equivalent TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Os–O bond distances ranging from 1.95–2.00 Å. In the second Os+5.67+ site, Os+5.67+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six OsO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four equivalent TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There is two shorter (1.94 Å) and four longer (1.99 Å) Os–O bond length. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to seven O2- atoms to form distorted TlO7 hexagonal pyramids that share corners with three equivalent TlO7 hexagonal pyramids, edges with two equivalent TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six OsO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.42–2.74 Å. In the second Tl1+ site, Tl1+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with two equivalent TlO8 hexagonal bipyramids, edges with four equivalent TlO7 hexagonal pyramids, and edges with six OsO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.21–2.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Os+5.67+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Os+5.67+ and two Tl1+ atoms. In the third O2- site, O2- is bonded to four Tl1+ atoms to form corner-sharing OTl4 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Os+5.67+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Os+5.67+ and two equivalent Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Os+5.67+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HOs3 by Materials Project

(Os)6H2 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrogen molecules and one Os framework. In the Os framework, there are two inequivalent Os+0.33- sites. In the first Os+0.33- site, Os+0.33- is bonded to four equivalent Os+0.33- atoms to form a mixture of distorted corner and edge-sharing OsOs4 tetrahedra. All Os–Os bond lengths are 2.56 Å. In the second Os+0.33- site, Os+0.33- is bonded in a body-centered cubic geometry to eight equivalent Os+0.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr11Os4 by Materials Project

Zr11Os4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Zr6Os clusters and one Zr16Os7 framework. In each Zr6Os cluster, Zr is bonded in a single-bond geometry to one Os atom. The Zr–Os bond length is 2.72 Å. Os is bonded in an octahedral geometry to six equivalent Zr atoms. In the Zr16Os7 framework, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four Os atoms to form a mixture of distorted edge and corner-sharing ZrOs4 tetrahedra. There are one shorter (2.74 Å) and three longer (3.00 Å) Zr–Os bond lengths. In the second Zr site, Zr is bonded in a trigonal planar geometry to three equivalent Os atoms. All Zr–Os bond lengths are 2.76 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Zr atoms. In the second Os site, Os is bonded in a 12-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Laboratory evaluation of open source and commercial electrical conductivity sensor precision and accuracy: How do they compare?

Variation in the electrical conductivity (EC) of water can reveal environmental disturbance and natural dynamics, including factors such as anthropogenic salinization. Broader application of open source (OS) EC sensors could provide an inexpensive method to measure water quality. While studies show that other water quality parameters can be robustly measured with sensors, a similar effort is needed to evaluate the performance of OS EC sensors. To address this need, we evaluated the accuracy (mean error, %) and precision (sample standard deviation) of OS EC sensors in the laboratory via comparison to EC calibration standards using three different OS and OS/commercial-hybrid (OS/C) EC sensors and data logger configurations and two commercial (C) EC sensors and data logger configurations. We also evaluated the effect of cable length (7.5 m and 30 m) and sensor calibration on OS sensor accuracy and precision. We found a significant difference between OS sensor mean accuracy (3.08%) and all other sensors combined (9.23%). Our study also found that EC sensor precision decreased across all sensor configurations with increasing calibration standard EC. There was also a significant difference between OS sensor mean precision (2.85 μS/cm) and the mean precision of all other sensors combined (9.12 μS/cm). Cable length did not affect OS sensor precision. Furthermore, our results suggest that future research should include evaluating how performance is impacted by combining OS sensors with commercial data loggers as this study found significantly decreased performance in OS/commercial-hybrid sensor configurations. To increase confidence in the reliability of OS sensor data, more studies such as ours are needed to further quantify OS sensor performance in terms of accuracy and precision across different settings and OS sensor and data collection platform configurations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on La10Os2I15 by Materials Project

La10Os2I15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded to two equivalent Os and four I atoms to form a mixture of corner and edge-sharing LaOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are one shorter (2.86 Å) and one longer (3.05 Å) La–Os bond lengths. There are a spread of La–I bond distances ranging from 3.37–3.49 Å. In the second La site, La is bonded to one Os and five I atoms to form a mixture of corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. The La–Os bond length is 2.86 Å. There are a spread of La–I bond distances ranging from 3.23–3.53 Å. In the third La site, La is bonded to one Os and five I atoms to form LaOsI5 octahedra that share corners with three LaOsI5 octahedra and edges with six LaOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. The La–Os bond length is 2.90 Å. There are a spread of La–I bond distances ranging from 3.23–3.50 Å. In the fourth La site, La is bonded to one Os and five I atoms to form distorted LaOsI5 octahedra that share corners with five LaOs2I4 octahedra and edges with six LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The La–Os bond length is 2.72 Å. There are a spread of La–I bond distances ranging from 3.27–3.52 Å. In the fifth La site, La is bonded to one Os and five I atoms to form LaOsI5 octahedra that share a cornercorner with one LaOsI5 octahedra and edges with eight LaOs2I4 octahedra. The corner-sharing octahedral tilt angles are 3°. The La–Os bond length is 2.90 Å. There are a spread of La–I bond distances ranging from 3.22–3.47 Å. Os is bonded to six La atoms to form edge-sharing OsLa6 octahedra. There are eight inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the second I site, I is bonded in a 3-coordinate geometry to three La atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the fourth I site, I is bonded in a T-shaped geometry to three La atoms. In the fifth I site, I is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the seventh I site, I is bonded in a 3-coordinate geometry to three La atoms. In the eighth I site, I is bonded in a distorted square co-planar geometry to four La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7Os4C9 by Materials Project

La7Os4C9 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven C+1.56- atoms. There are a spread of La–C bond distances ranging from 2.69–2.83 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four C+1.56- atoms. There are a spread of La–C bond distances ranging from 2.63–2.77 Å. In the third La3+ site, La3+ is bonded in a 5-coordinate geometry to five C+1.56- atoms. There are a spread of La–C bond distances ranging from 2.69–2.78 Å. In the fourth La3+ site, La3+ is bonded in a square co-planar geometry to four C+1.56- atoms. There are two shorter (2.64 Å) and two longer (2.71 Å) La–C bond lengths. There are two inequivalent Os+1.75- sites. In the first Os+1.75- site, Os+1.75- is bonded in a trigonal planar geometry to three C+1.56- atoms. All Os–C bond lengths are 1.93 Å. In the second Os+1.75- site, Os+1.75- is bonded in a 3-coordinate geometry to three C+1.56- atoms. There are a spread of Os–C bond distances ranging from 1.95–2.08 Å. There are five inequivalent C+1.56- sites. In the first C+1.56- site, C+1.56- is bonded to four La3+ and two Os+1.75- atoms to form a mixture of corner and edge-sharing CLa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 18–77°. In the second C+1.56- site, C+1.56- is bonded to five La3+ and one C+1.56- atom to form a mixture of distorted corner and edge-sharing CLa5C octahedra. The corner-sharing octahedra tilt angles range from 0–77°. The C–C bond length is 1.33 Å. In the third C+1.56- site, C+1.56- is bonded to four La3+ and two equivalent Os+1.75- atoms to form a mixture of corner and edge-sharing CLa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 14–35°. In the fourth C+1.56- site, C+1.56- is bonded in a 5-coordinate geometry to three La3+, one Os+1.75-, and one C+1.56- atom. In the fifth C+1.56- site, C+1.56- is bonded to four La3+ and two equivalent Os+1.75- atoms to form a mixture of corner and edge-sharing CLa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–35°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(OsO3)2 by Materials Project

KOs2O6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.99 Å) and three longer (3.35 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with twelve OsO6 octahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are three shorter (3.14 Å) and three longer (3.17 Å) K–O bond lengths. There are two inequivalent Os+5.50+ sites. In the first Os+5.50+ site, Os+5.50+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with three equivalent KO6 octahedra and corners with six OsO6 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. There are a spread of Os–O bond distances ranging from 1.92–1.94 Å. In the second Os+5.50+ site, Os+5.50+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with three equivalent KO6 octahedra and corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 40–69°. All Os–O bond lengths are 1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Os+5.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Os+5.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Os+5.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Os+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2Os5(CO)16 by Materials Project

Os(CO)4Os(CO)3Os3H2(CO)9 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Os(CO)3 clusters, four Os(CO)4 clusters, and four Os3H2(CO)9 clusters. In each Os(CO)3 cluster, Os2- is bonded in a 3-coordinate geometry to three C+2.50+ atoms. There is two shorter (1.88 Å) and one longer (1.91 Å) Os–C bond length. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In each Os(CO)4 cluster, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.50+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.97 Å. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In each Os3H2(CO)9 cluster, there are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.50+ and one H1+ atom. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. The Os–H bond length is 1.86 Å. In the second Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.50+ and two equivalent H1+ atoms. There is two shorter (1.90 Å) and one longer (1.93 Å) Os–C bond length. Both Os–H bond lengths are 1.84 Å. There are five inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. H1+ is bonded in a water-like geometry to two Os2- atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom.

36 MATERIALS SCIENCE↗