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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A Combined Thermochemical and Microbial Process for Recycling Polylactic Acid Polymer to Optically Pure L-Lactic Acid for Reuse

Polylactic acid polymer (PLA) produced from renewable resources can be recycled at the end of life to constituent monomer, optically pure lactic acid (LA), by a combination of chemical and biological processes. Efficient application of this closed loop of LA-PLA plastics-LA can minimize accumulation of plastics waste that pollute land and oceans. Temperature-dependent hydrolysis of PLA in water to LA follows apparent first order decay kinetics after a short lag. A modified Gompertz equation can explain the overall hydrolysis process. Alkali increased the rate of hydrolysis of PLA and reduced the length of lag period compared to water alone. The stoichiometry of base added to LA released was 1.0. The highest lactic acid yield was 0.95 g g -1 of PLA. D-LA in the syrup obtained after hydrolysis of PLA-plastics was removed using an engineered Escherichia coli to produce a L-LA syrup with an optical purity ≥ 99%. Here, these results show that thermochemical hydrolysis of PLA-based plastics to LA with optimum amount of base followed by bio-based purification to L-LA is an effective method of recycling PLA-plastics for reuse.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Life Cycle Analysis of Renewable Natural Gas and Lactic Acid Production from Waste Feedstocks

Producing fuels and chemicals from waste is considered economically favorable, due to low feedstock cost, and environmentally favorable, due to avoided emissions from conventional waste management practices. In this study, we evaluate the life cycle greenhouse gas (GHG) emission reduction benefits of renewable natural gas (RNG) and lactic acid (LA) production from four types of wet waste feedstocks (wastewater sludge, food waste, swine manure, and fats, oil, and grease [FOG]) via anaerobic digestion (AD) and LA fermentation, respectively. RNG can be used as an alternative to fossil natural gas, while LA from waste feedstocks can displace conventional LA production pathways (mainly from corn via fermentation). Providing comprehensive life cycle GHG emissions of the combinations of waste feedstocks and products through different routes helps identify the GHG hotspots and show where emissions savings come from. The results show that the carbon intensities (CIs) of waste-derived RNG and LA are much lower than those of their counterparts. We estimated the life cycle GHG emissions for RNG to be between -146 and 27 g carbon dioxide equivalent (CO2e)/MJ, much lower than the CI of fossil fuels. Waste-derived LA pathways also show substantially lower CIs, ranging from -4.2 to -1.4 kgCO2e/kg LA, compared to the CIs of LA from corn and corn stover (1.2 and 0.3 kgCO2e/kg LA, respectively). We will also discuss that the low CIs of waste-derived products can come from low yields leading to high emission credits. Thus, life cycle analysis results presented per weight of treated waste can be used to support decisions about which waste feedstocks and products are to be used for sustainable waste valorization. In addition, we found that monetary emission reduction credits can play an important role in driving waste valorization.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Materials Data on LaB2Ir3 by Materials Project

LaIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to two equivalent La, twelve equivalent Ir, and six equivalent B atoms. Both La–La bond lengths are 3.12 Å. All La–Ir bond lengths are 3.20 Å. All La–B bond lengths are 3.23 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent La and four equivalent B atoms. All Ir–B bond lengths are 2.25 Å. B is bonded in a 6-coordinate geometry to three equivalent La and six equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Si2 by Materials Project

La3Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent La+2.67+ sites. In the first La+2.67+ site, La+2.67+ is bonded in a hexagonal planar geometry to six equivalent Si4- atoms. There are four shorter (3.21 Å) and two longer (3.28 Å) La–Si bond lengths. In the second La+2.67+ site, La+2.67+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All La–Si bond lengths are 3.22 Å. Si4- is bonded in a 9-coordinate geometry to eight La+2.67+ and one Si4- atom. The Si–Si bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ge5Rh3 by Materials Project

La2Rh3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to seven Rh and ten Ge atoms. There are a spread of La–Rh bond distances ranging from 3.24–3.58 Å. There are a spread of La–Ge bond distances ranging from 3.08–3.36 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent La and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.46–2.55 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent La and six Ge atoms. There are four shorter (2.54 Å) and two longer (2.76 Å) Rh–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Rh atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent La, three Rh, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.70 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, three Rh, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5C2Br9 by Materials Project

La5C2Br9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to two C3- and six Br1- atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 3.08–3.35 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two C3- and seven Br1- atoms. There are one shorter (2.45 Å) and one longer (2.56 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 2.94–3.37 Å. In the third La3+ site, La3+ is bonded in a 5-coordinate geometry to one C3- and four Br1- atoms. The La–C bond length is 2.36 Å. There are a spread of La–Br bond distances ranging from 2.98–3.20 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to one C3- and six Br1- atoms. The La–C bond length is 2.30 Å. There are a spread of La–Br bond distances ranging from 3.11–3.54 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four La3+ and one C3- atom. The C–C bond length is 1.47 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four La3+ and one C3- atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted see-saw-like geometry to four La3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two La3+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaB2Ru3 by Materials Project

LaRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to two equivalent La, twelve equivalent Ru, and six equivalent B atoms. Both La–La bond lengths are 3.03 Å. All La–Ru bond lengths are 3.19 Å. All La–B bond lengths are 3.24 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent La and four equivalent B atoms. All Ru–B bond lengths are 2.22 Å. B is bonded in a 6-coordinate geometry to three equivalent La and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCu6 by Materials Project

LaCu6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to nineteen Cu atoms. There are a spread of La–Cu bond distances ranging from 2.91–3.40 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent La and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuLa3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.72 Å. In the second Cu site, Cu is bonded to three equivalent La and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuLa3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.81 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent La and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.90 Å. In the fourth Cu site, Cu is bonded to three equivalent La and nine Cu atoms to form a mixture of corner, edge, and face-sharing CuLa3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.62 Å. In the fifth Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent La and six Cu atoms. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La and six Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaB2Rh3 by Materials Project

LaRh3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to two equivalent La, twelve equivalent Rh, and six equivalent B atoms. Both La–La bond lengths are 3.14 Å. All La–Rh bond lengths are 3.18 Å. All La–B bond lengths are 3.20 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent La and four equivalent B atoms. All Rh–B bond lengths are 2.24 Å. B is bonded in a 6-coordinate geometry to three equivalent La and six equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Si(IO2)2 by Materials Project

La2Si(O2I)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one La2Si(O2I)2 sheet oriented in the (0, 0, 1) direction. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to five O2- and three I1- atoms. There are a spread of La–O bond distances ranging from 2.40–2.64 Å. There are a spread of La–I bond distances ranging from 3.34–3.38 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to five O2- and three I1- atoms. There are a spread of La–O bond distances ranging from 2.39–2.65 Å. There are a spread of La–I bond distances ranging from 3.33–3.38 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to seven O2- and two I1- atoms. There are a spread of La–O bond distances ranging from 2.38–3.05 Å. There are one shorter (3.29 Å) and one longer (3.47 Å) La–I bond lengths. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to seven O2- and two I1- atoms. There are a spread of La–O bond distances ranging from 2.38–3.05 Å. There are one shorter (3.29 Å) and one longer (3.48 Å) La–I bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two La3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two La3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2TaCl3O4 by Materials Project

La2TaO4Cl3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.43 Å) and two longer (2.48 Å) La–O bond lengths. There are a spread of La–Cl bond distances ranging from 3.09–3.23 Å. In the second La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- and seven Cl1- atoms. Both La–O bond lengths are 2.30 Å. There are a spread of La–Cl bond distances ranging from 3.01–3.22 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.44 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.29 Å. In the fourth La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- and four equivalent Cl1- atoms. Both La–O bond lengths are 2.32 Å. All La–Cl bond lengths are 2.99 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.89–1.99 Å. In the second Ta5+ site, Ta5+ is bonded to five O2- atoms to form corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.87–1.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6B(NO2)3 by Materials Project

La6B(NO2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to four equivalent N3- and four O2- atoms. All La–N bond lengths are 2.74 Å. There are two shorter (2.38 Å) and two longer (3.00 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are two shorter (2.73 Å) and two longer (2.75 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.40–2.67 Å. In the third La3+ site, La3+ is bonded to one N3- and five O2- atoms to form LaNO5 octahedra that share corners with three equivalent LaNO5 octahedra, corners with two equivalent LaNO6 pentagonal bipyramids, and edges with three equivalent LaNO5 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. The La–N bond length is 2.44 Å. There are a spread of La–O bond distances ranging from 2.35–2.61 Å. In the fourth La3+ site, La3+ is bonded to one N3- and six O2- atoms to form distorted LaNO6 pentagonal bipyramids that share corners with four equivalent LaNO5 octahedra and edges with two equivalent LaNO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. The La–N bond length is 2.54 Å. There are two shorter (2.47 Å) and four longer (2.57 Å) La–O bond lengths. B3+ is bonded in a trigonal planar geometry to three N3- atoms. All B–N bond lengths are 1.48 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to five La3+ and one B3+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form distorted OLa4 trigonal pyramids that share corners with two equivalent OLa6 octahedra, corners with two equivalent OLa4 tetrahedra, corners with three equivalent OLa4 trigonal pyramids, and an edgeedge with one OLa6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with two equivalent OLa4 tetrahedra, corners with four equivalent OLa4 trigonal pyramids, and edges with four equivalent OLa6 octahedra. In the fourth O2- site, O2- is bonded to six La3+ atoms to form OLa6 octahedra that share corners with two equivalent OLa6 octahedra, corners with four equivalent OLa4 trigonal pyramids, edges with two equivalent OLa6 octahedra, edges with four equivalent OLa4 tetrahedra, and edges with two equivalent OLa4 trigonal pyramids. The corner-sharing octahedral tilt angles are 47°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2AlNi9 by Materials Project

La2Ni9Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to sixteen Ni and two equivalent Al atoms. There are a spread of La–Ni bond distances ranging from 2.85–3.28 Å. Both La–Al bond lengths are 3.30 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, five Ni, and one Al atom. There are two shorter (2.47 Å) and three longer (2.48 Å) Ni–Ni bond lengths. The Ni–Al bond length is 2.47 Å. In the second Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiLa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the third Ni site, Ni is bonded to four equivalent La, six Ni, and two equivalent Al atoms to form distorted NiLa4Al2Ni6 cuboctahedra that share corners with sixteen NiLa4Ni8 cuboctahedra, edges with ten NiLa4Ni8 cuboctahedra, and faces with six NiLa4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. Both Ni–Al bond lengths are 2.49 Å. In the fourth Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form NiLa4Ni8 cuboctahedra that share corners with twelve NiLa4Al2Ni6 cuboctahedra, edges with six NiLa4Al2Ni6 cuboctahedra, and faces with ten NiLa4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. Al is bonded in a 12-coordinate geometry to four equivalent La and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La8C8Cl5 by Materials Project

La8C8Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to four C+2.38- and two Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.75 Å. There are one shorter (3.10 Å) and one longer (3.25 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.38- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.83 Å. There are a spread of La–Cl bond distances ranging from 2.97–3.24 Å. In the third La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.38- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.64–2.86 Å. There are a spread of La–Cl bond distances ranging from 2.99–3.29 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.38- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.43–3.02 Å. There are two shorter (3.09 Å) and one longer (3.30 Å) La–Cl bond lengths. There are four inequivalent C+2.38- sites. In the first C+2.38- site, C+2.38- is bonded to five La3+ and one C+2.38- atom to form distorted corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 67°. The C–C bond length is 1.35 Å. In the second C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five La3+ and one C+2.38- atom. The C–C bond length is 1.35 Å. In the third C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five La3+ and one C+2.38- atom. In the fourth C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five La3+ and one C+2.38- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLa4I7N2 by Materials Project

NaLa4N2I7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded in a distorted octahedral geometry to six I1- atoms. There are a spread of Na–I bond distances ranging from 3.08–3.51 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) La–N bond lengths. There are a spread of La–I bond distances ranging from 3.19–3.40 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and five I1- atoms. There are one shorter (2.36 Å) and one longer (2.39 Å) La–N bond lengths. There are a spread of La–I bond distances ranging from 3.28–3.85 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. There are one shorter (2.34 Å) and one longer (2.36 Å) La–N bond lengths. There are a spread of La–I bond distances ranging from 3.22–3.49 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both La–N bond lengths are 2.38 Å. There are a spread of La–I bond distances ranging from 3.27–3.79 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ atoms to form edge-sharing NLa4 tetrahedra. In the second N3- site, N3- is bonded to four La3+ atoms to form edge-sharing NLa4 tetrahedra. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two La3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two La3+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two La3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two La3+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to one Na1+ and three La3+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two La3+ atoms. In the seventh I1- site, I1- is bonded in a 5-coordinate geometry to one Na1+ and four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3BCCl3 by Materials Project

La3BCCl3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to three equivalent B3-, two equivalent C3-, and four Cl1- atoms. There are two shorter (2.86 Å) and one longer (2.95 Å) La–B bond lengths. Both La–C bond lengths are 2.65 Å. There are a spread of La–Cl bond distances ranging from 2.97–3.13 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to three equivalent B3-, two equivalent C3-, and four Cl1- atoms. There are one shorter (2.77 Å) and two longer (2.90 Å) La–B bond lengths. Both La–C bond lengths are 2.61 Å. There are two shorter (3.10 Å) and two longer (3.18 Å) La–Cl bond lengths. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The La–C bond length is 2.46 Å. There are a spread of La–Cl bond distances ranging from 2.92–3.42 Å. B3- is bonded in a single-bond geometry to six La3+ and one C3- atom. The B–C bond length is 1.59 Å. C3- is bonded to five La3+ and one B3- atom to form distorted edge-sharing CLa5B octahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ge5Ir3 by Materials Project

La2Ir3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to seven Ir and ten Ge atoms. There are a spread of La–Ir bond distances ranging from 3.22–3.56 Å. There are a spread of La–Ge bond distances ranging from 3.06–3.38 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to four equivalent La and six Ge atoms. There are four shorter (2.56 Å) and two longer (2.76 Å) Ir–Ge bond lengths. In the second Ir site, Ir is bonded in a 10-coordinate geometry to five equivalent La and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.45–2.56 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent La, three Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.71 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Ir atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, three Ir, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ge5Ru3 by Materials Project

La2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to six Ru and ten Ge atoms. There are a spread of La–Ru bond distances ranging from 3.27–3.53 Å. There are a spread of La–Ge bond distances ranging from 3.04–3.49 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four equivalent La and six Ge atoms. There are four shorter (2.54 Å) and two longer (2.67 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four equivalent La and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.48–2.54 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent La, three Ru, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.71 Å. In the second Ge site, Ge is bonded in a 11-coordinate geometry to four equivalent La, three Ru, and four Ge atoms. Both Ge–Ge bond lengths are 2.98 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ru atoms.

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