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DOE OSTI2020

Materials Data on SrLa2(FeO3)3 by Materials Project

SrLa2(FeO3)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.10 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.42–3.09 Å. In the second La site, La is bonded in a 12-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.41–3.11 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are four shorter (1.99 Å) and two longer (2.02 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Fe–O bond distances ranging from 1.99–2.02 Å. In the third Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. In the fourth Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Fe–O bond distances ranging from 1.99–2.01 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, two La, and two Fe atoms. In the second O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to one La and two Fe atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Sr, three equivalent La, and two Fe atoms. In the fifth O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, two La, and two Fe atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Sr, one La, and two Fe atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to one Sr, three equivalent La, and two Fe atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to one Sr, three equivalent La, and two Fe atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one Sr, three equivalent La, and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Sb4Ir3 by Materials Project

La2Ir3Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to eight Ir and nine Sb atoms. There are a spread of La–Ir bond distances ranging from 3.25–3.71 Å. There are a spread of La–Sb bond distances ranging from 3.37–3.90 Å. In the second La site, La is bonded in a 8-coordinate geometry to six Ir and nine Sb atoms. There are a spread of La–Ir bond distances ranging from 3.33–3.63 Å. There are a spread of La–Sb bond distances ranging from 3.30–3.83 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to five La and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.65–2.76 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to four La and four Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.62–2.67 Å. In the third Ir site, Ir is bonded in a 5-coordinate geometry to five La and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.61–2.70 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 3-coordinate geometry to five La and three Ir atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to four La and three Ir atoms. In the third Sb site, Sb is bonded in a 6-coordinate geometry to five La and four Ir atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to four La and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5P12Ru19 by Materials Project

La5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to ten Ru and six P atoms. There are a spread of La–Ru bond distances ranging from 3.08–3.40 Å. There are four shorter (3.11 Å) and two longer (3.17 Å) La–P bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are three shorter (3.17 Å) and six longer (3.19 Å) La–Ru bond lengths. All La–P bond lengths are 3.04 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent La and three equivalent P atoms. All Ru–P bond lengths are 2.39 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.86 Å) and four longer (2.92 Å) Ru–Ru bond lengths. There are one shorter (2.27 Å) and four longer (2.83 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent La, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.86 Å. There are two shorter (2.29 Å) and two longer (2.36 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three La, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.85 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.45 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three La, five Ru, and four P atoms. The Ru–Ru bond length is 2.74 Å. There are a spread of Ru–P bond distances ranging from 2.35–2.53 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent La and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Al3Ni4SnRu by Materials Project

La6RuNi4Al3Sn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to three Ni and two equivalent Sn atoms. There are one shorter (2.89 Å) and two longer (2.92 Å) La–Ni bond lengths. Both La–Sn bond lengths are 3.40 Å. In the second La site, La is bonded in a 2-coordinate geometry to two equivalent Ru, four equivalent Ni, two equivalent Al, and one Sn atom. Both La–Ru bond lengths are 3.00 Å. All La–Ni bond lengths are 3.20 Å. Both La–Al bond lengths are 3.42 Å. The La–Sn bond length is 3.44 Å. Ru is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Ni atoms. All Ru–Ni bond lengths are 2.59 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Al atoms. All Ni–Al bond lengths are 2.66 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six La, one Ru, and two equivalent Al atoms. Both Ni–Al bond lengths are 2.53 Å. Al is bonded in a 12-coordinate geometry to two equivalent La and four Ni atoms. Sn is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5B4Rh15 by Materials Project

La5Rh15B4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to twelve Rh atoms to form LaRh12 cuboctahedra that share corners with twelve LaRh12 cuboctahedra, faces with six LaRh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of La–Rh bond distances ranging from 2.95–3.05 Å. In the second La site, La is bonded to twelve Rh atoms to form LaRh12 cuboctahedra that share corners with twelve LaRh12 cuboctahedra, faces with six LaRh12 cuboctahedra, and faces with eight BRh6 octahedra. There are four shorter (3.01 Å) and eight longer (3.03 Å) La–Rh bond lengths. In the third La site, La is bonded to twelve Rh atoms to form LaRh12 cuboctahedra that share corners with twelve LaRh12 cuboctahedra, faces with six LaRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. There are eight shorter (3.02 Å) and four longer (3.03 Å) La–Rh bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 1-coordinate geometry to four equivalent La and one B atom. The Rh–B bond length is 2.10 Å. In the second Rh site, Rh is bonded to four equivalent La and two B atoms to form a mixture of distorted edge, face, and corner-sharing RhLa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are one shorter (2.14 Å) and one longer (2.18 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded to four equivalent La and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhLa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.13 Å. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent La atoms. In the fifth Rh site, Rh is bonded to four La and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhLa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.15 Å. In the sixth Rh site, Rh is bonded to four La and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhLa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.14 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with five BRh6 octahedra and faces with eight LaRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with six BRh6 octahedra and faces with eight LaRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5P12Ir19 by Materials Project

La5Ir19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of La–Ir bond distances ranging from 3.13–3.41 Å. There are two shorter (3.04 Å) and four longer (3.11 Å) La–P bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to nine Ir and six equivalent P atoms. There are six shorter (3.19 Å) and three longer (3.20 Å) La–Ir bond lengths. All La–P bond lengths are 3.03 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent La and three equivalent P atoms. All Ir–P bond lengths are 2.34 Å. In the second Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are a spread of Ir–Ir bond distances ranging from 2.87–3.01 Å. There are one shorter (2.28 Å) and four longer (2.89 Å) Ir–P bond lengths. In the third Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent La, six Ir, and four P atoms. All Ir–Ir bond lengths are 2.85 Å. There are two shorter (2.36 Å) and two longer (2.43 Å) Ir–P bond lengths. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to three La, five Ir, and four P atoms. Both Ir–Ir bond lengths are 2.87 Å. There are one shorter (2.44 Å) and three longer (2.45 Å) Ir–P bond lengths. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three La, five Ir, and four P atoms. The Ir–Ir bond length is 2.87 Å. There are a spread of Ir–P bond distances ranging from 2.32–2.61 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent La and five Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ge4IrPd3 by Materials Project

La2IrPd3Ge4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight Pd and eight Ge atoms. There are four shorter (3.37 Å) and four longer (3.39 Å) La–Pd bond lengths. There are four shorter (3.31 Å) and four longer (3.40 Å) La–Ge bond lengths. In the second La site, La is bonded in a 12-coordinate geometry to four equivalent Ir, four equivalent Pd, and eight Ge atoms. All La–Ir bond lengths are 3.38 Å. All La–Pd bond lengths are 3.37 Å. There are four shorter (3.30 Å) and four longer (3.37 Å) La–Ge bond lengths. Ir is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.44 Å) and four longer (2.53 Å) Ir–Ge bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.47 Å) and four longer (2.56 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four La and four Ge atoms. There are two shorter (2.56 Å) and two longer (2.59 Å) Pd–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, one Ir, and four equivalent Pd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La and five Pd atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four La, two equivalent Ir, and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(SO7)3 by Materials Project

(La2(SO4)3)2(O2)9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of six trioxidane molecules and one La2(SO4)3 framework. In the La2(SO4)3 framework, there are two inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share edges with six SO4 tetrahedra and faces with two equivalent LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.60–2.86 Å. In the second La site, La is bonded in a trigonal planar geometry to three O atoms. All La–O bond lengths are 2.24 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share edges with two equivalent LaO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share edges with two equivalent LaO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share edges with two equivalent LaO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent La and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent La and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent La and one S atom. In the fourth O site, O is bonded in a linear geometry to one La and one S atom. In the fifth O site, O is bonded in a linear geometry to one La and one S atom. In the sixth O site, O is bonded in a linear geometry to one La and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one La and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one La and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one La and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5In11Ni6 by Materials Project

La5Ni6In11 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to three Ni and ten In atoms. There are one shorter (2.88 Å) and two longer (3.27 Å) La–Ni bond lengths. There are a spread of La–In bond distances ranging from 3.28–3.57 Å. In the second La site, La is bonded in a 10-coordinate geometry to eight equivalent Ni and ten In atoms. All La–Ni bond lengths are 3.28 Å. There are a spread of La–In bond distances ranging from 3.32–3.67 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three La, one Ni, and five In atoms. The Ni–Ni bond length is 2.46 Å. There are a spread of Ni–In bond distances ranging from 2.64–2.86 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to four equivalent La, one Ni, and five In atoms. The Ni–Ni bond length is 2.71 Å. There are a spread of Ni–In bond distances ranging from 2.62–2.75 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five La, two equivalent Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.03–3.29 Å. In the second In site, In is bonded in a distorted water-like geometry to four La, two equivalent Ni, and six In atoms. Both In–In bond lengths are 3.09 Å. In the third In site, In is bonded in a 12-coordinate geometry to four equivalent La, two equivalent Ni, and six In atoms. Both In–In bond lengths are 3.28 Å. In the fourth In site, In is bonded to five La, five Ni, and two equivalent In atoms to form a mixture of distorted corner and face-sharing InLa5In2Ni5 cuboctahedra. In the fifth In site, In is bonded in a 12-coordinate geometry to four equivalent La, four equivalent Ni, and four equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3In4Ge by Materials Project

La3In4Ge crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to eight In and two equivalent Ge atoms. There are four shorter (3.43 Å) and four longer (3.45 Å) La–In bond lengths. Both La–Ge bond lengths are 3.04 Å. In the second La site, La is bonded in a 8-coordinate geometry to six In and two equivalent Ge atoms. There are two shorter (3.28 Å) and four longer (3.48 Å) La–In bond lengths. Both La–Ge bond lengths are 3.25 Å. In the third La site, La is bonded in a 8-coordinate geometry to six In and two equivalent Ge atoms. There are two shorter (3.26 Å) and four longer (3.50 Å) La–In bond lengths. Both La–Ge bond lengths are 3.26 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to five La and three In atoms. There are two shorter (2.96 Å) and one longer (3.08 Å) In–In bond lengths. In the second In site, In is bonded in a 1-coordinate geometry to five La and three In atoms. The In–In bond length is 3.08 Å. Ge is bonded to six La atoms to form corner-sharing GeLa6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Fe14B by Materials Project

Fe14La2B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of La–Fe bond distances ranging from 3.08–3.31 Å. Both La–B bond lengths are 3.26 Å. In the second La site, La is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of La–Fe bond distances ranging from 3.09–3.39 Å. The La–B bond length is 2.93 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two La and ten Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLa2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.66 Å. In the second Fe site, Fe is bonded to four La and eight Fe atoms to form a mixture of corner and face-sharing FeLa4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.59 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent La, four Fe, and two equivalent B atoms. There are two shorter (2.51 Å) and two longer (2.78 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.07 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two La and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.77 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two La, seven Fe, and one B atom. The Fe–Fe bond length is 2.56 Å. The Fe–B bond length is 2.12 Å. In the sixth Fe site, Fe is bonded to three La and nine Fe atoms to form distorted FeLa3Fe9 cuboctahedra that share corners with fourteen FeLa2Fe10 cuboctahedra, edges with three FeLa3Fe9 cuboctahedra, and faces with twelve FeLa2Fe10 cuboctahedra. The Fe–Fe bond length is 2.44 Å. B is bonded in a 6-coordinate geometry to three La and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Co14B by Materials Project

La2Co14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to sixteen Co and two equivalent B atoms. There are a spread of La–Co bond distances ranging from 2.99–3.28 Å. Both La–B bond lengths are 3.12 Å. In the second La site, La is bonded in a 7-coordinate geometry to sixteen Co and one B atom. There are a spread of La–Co bond distances ranging from 2.97–3.31 Å. The La–B bond length is 2.86 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a distorted q6 geometry to two La and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.35–2.59 Å. In the second Co site, Co is bonded to four La and eight Co atoms to form CoLa4Co8 cuboctahedra that share corners with twelve CoLa4Co8 cuboctahedra and faces with four equivalent CoLa3Co9 cuboctahedra. All Co–Co bond lengths are 2.53 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent La, four Co, and two equivalent B atoms. There are two shorter (2.42 Å) and two longer (2.72 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.02 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to two La and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.58–2.73 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to two La, seven Co, and one B atom. The Co–Co bond length is 2.50 Å. The Co–B bond length is 2.06 Å. In the sixth Co site, Co is bonded to three La and nine Co atoms to form distorted CoLa3Co9 cuboctahedra that share corners with eight CoLa4Co8 cuboctahedra, an edgeedge with one CoLa3Co9 cuboctahedra, and faces with four CoLa4Co8 cuboctahedra. The Co–Co bond length is 2.42 Å. B is bonded in a 6-coordinate geometry to three La and six Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ni4GeP3 by Materials Project

La2Ni4GeP3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight Ni, four equivalent Ge, and four equivalent P atoms. There are four shorter (3.14 Å) and four longer (3.32 Å) La–Ni bond lengths. All La–Ge bond lengths are 3.15 Å. All La–P bond lengths are 3.11 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight Ni and eight P atoms. There are four shorter (3.12 Å) and four longer (3.13 Å) La–Ni bond lengths. There are four shorter (3.11 Å) and four longer (3.14 Å) La–P bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to four La, two equivalent Ge, and two equivalent P atoms. Both Ni–Ge bond lengths are 2.39 Å. Both Ni–P bond lengths are 2.28 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four La and four P atoms. There are two shorter (2.31 Å) and two longer (2.33 Å) Ni–P bond lengths. Ge is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one P atom. The Ge–P bond length is 2.58 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one P atom. The P–P bond length is 2.58 Å. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one P atom. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ni4Ge3P by Materials Project

La2Ni4Ge3P crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight Ni, four equivalent Ge, and four equivalent P atoms. There are four shorter (3.12 Å) and four longer (3.24 Å) La–Ni bond lengths. All La–Ge bond lengths are 3.24 Å. All La–P bond lengths are 3.22 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight Ni and eight Ge atoms. There are four shorter (3.25 Å) and four longer (3.26 Å) La–Ni bond lengths. There are four shorter (3.21 Å) and four longer (3.23 Å) La–Ge bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to four La, two equivalent Ge, and two equivalent P atoms. Both Ni–Ge bond lengths are 2.42 Å. Both Ni–P bond lengths are 2.31 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four La and four Ge atoms. There are two shorter (2.37 Å) and two longer (2.39 Å) Ni–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one P atom. The Ge–P bond length is 2.67 Å. P is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one Ge atom.

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NASA NTRS1999

Noninvasive assessment of left atrial maximum dP/dt by a combination of transmitral and pulmonary venous flow

OBJECTIVES: The study assessed whether hemodynamic parameters of left atrial (LA) systolic function could be estimated noninvasively using Doppler echocardiography. BACKGROUND: Left atrial systolic function is an important aspect of cardiac function. Doppler echocardiography can measure changes in LA volume, but has not been shown to relate to hemodynamic parameters such as the maximal value of the first derivative of the pressure (LA dP/dt(max)). METHODS: Eighteen patients in sinus rhythm were studied immediately before and after open heart surgery using simultaneous LA pressure measurements and intraoperative transesophageal echocardiography. Left atrial pressure was measured with a micromanometer catheter, and LA dP/dt(max) during atrial contraction was obtained. Transmitral and pulmonary venous flow were recorded by pulsed Doppler echocardiography. Peak velocity, and mean acceleration and deceleration, and the time-velocity integral of each flow during atrial contraction was measured. The initial eight patients served as the study group to derive a multilinear regression equation to estimate LA dP/dt(max) from Doppler parameters, and the latter 10 patients served as the test group to validate the equation. A previously validated numeric model was used to confirm these results. RESULTS: In the study group, LA dP/dt(max) showed a linear relation with LA pressure before atrial contraction (r = 0.80, p < 0.005), confirming the presence of the Frank-Starling mechanism in the LA. Among transmitral flow parameters, mean acceleration showed the strongest correlation with LA dP/dt(max) (r = 0.78, p < 0.001). Among pulmonary venous flow parameters, no single parameter was sufficient to estimate LA dP/dt(max) with an r2 > 0.30. By stepwise and multiple linear regression analysis, LA dP/dt(max) was best described as follows: LA dP/dt(max) = 0.1 M-AC +/- 1.8 P-V - 4.1; r = 0.88, p < 0.0001, where M-AC is the mean acceleration of transmitral flow and P-V is the peak velocity of pulmonary venous flow during atrial contraction. This equation was tested in the latter 10 patients of the test group. Predicted and measured LA dP/dt(max) correlated well (r = 0.90, p < 0.0001). Numerical simulation verified that this relationship held across a wide range of atrial elastance, ventricular relaxation and systolic function, with LA dP/dt(max) predicted by the above equation with r = 0.94. CONCLUSIONS: A combination of transmitral and pulmonary venous flow parameters can provide a hemodynamic assessment of LA systolic function.

NASA Discipline Cardiopulmonary↗
DOE OSTI2020

Materials Data on LaAl4 by Materials Project

Al4La crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of La–Al bond distances ranging from 3.33–3.60 Å. In the second La site, La is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of La–Al bond distances ranging from 3.33–3.63 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded to four La and eight Al atoms to form a mixture of distorted face and corner-sharing AlLa4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.65–3.08 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to four equivalent La and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.57–2.66 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to four La and five Al atoms. There are one shorter (2.57 Å) and three longer (2.66 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four La and eight Al atoms. All Al–Al bond lengths are 3.11 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to four La and eight Al atoms. The Al–Al bond length is 2.65 Å. In the sixth Al site, Al is bonded in a 9-coordinate geometry to four equivalent La and five Al atoms. Both Al–Al bond lengths are 2.67 Å. In the seventh Al site, Al is bonded in a 9-coordinate geometry to four La and five Al atoms. The Al–Al bond length is 2.66 Å. In the eighth Al site, Al is bonded to four La and eight Al atoms to form a mixture of distorted face and corner-sharing AlLa4Al8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6S4N3Cl by Materials Project

La6N3S4Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted single-bond geometry to one N3- and five S2- atoms. The La–N bond length is 2.20 Å. There are a spread of La–S bond distances ranging from 2.96–3.06 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five S2- atoms. Both La–N bond lengths are 2.48 Å. There are a spread of La–S bond distances ranging from 2.84–3.35 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to three equivalent N3- and four S2- atoms. There are one shorter (2.38 Å) and two longer (2.49 Å) La–N bond lengths. There are a spread of La–S bond distances ranging from 3.06–3.36 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to two N3-, two equivalent S2-, and two equivalent Cl1- atoms. Both La–N bond lengths are 2.41 Å. Both La–S bond lengths are 2.79 Å. Both La–Cl bond lengths are 3.10 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to two equivalent N3-, three S2-, and two equivalent Cl1- atoms. Both La–N bond lengths are 2.55 Å. There are two shorter (2.93 Å) and one longer (3.04 Å) La–S bond lengths. There are one shorter (3.09 Å) and one longer (3.38 Å) La–Cl bond lengths. In the sixth La3+ site, La3+ is bonded in a 6-coordinate geometry to two N3-, two equivalent S2-, and two equivalent Cl1- atoms. There are one shorter (2.27 Å) and one longer (2.38 Å) La–N bond lengths. Both La–S bond lengths are 2.90 Å. Both La–Cl bond lengths are 3.07 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share a cornercorner with one SLa6 octahedra, corners with two equivalent NLa4 tetrahedra, corners with four equivalent SLa5 trigonal bipyramids, corners with two equivalent SLa4 trigonal pyramids, edges with two equivalent SLa6 octahedra, edges with two equivalent NLa4 tetrahedra, an edgeedge with one SLa5 trigonal bipyramid, and an edgeedge with one SLa4 trigonal pyramid. The corner-sharing octahedral tilt angles are 42°. In the second N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with four equivalent SLa6 octahedra, corners with two equivalent NLa4 tetrahedra, an edgeedge with one SLa6 octahedra, an edgeedge with one NLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–69°. In the third N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with two equivalent NLa4 tetrahedra, corners with two equivalent SLa5 trigonal bipyramids, corners with two equivalent SLa4 trigonal pyramids, an edgeedge with one NLa4 tetrahedra, and an edgeedge with one SLa4 trigonal pyramid. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share a cornercorner with one SLa6 octahedra, corners with six NLa4 tetrahedra, corners with two equivalent SLa4 trigonal pyramids, edges with two equivalent SLa6 octahedra, edges with three NLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 21°. In the second S2- site, S2- is bonded to four La3+ atoms to form distorted SLa4 trigonal pyramids that share corners with three equivalent SLa6 octahedra, corners with four NLa4 tetrahedra, corners with two equivalent SLa5 trigonal bipyramids, corners with two equivalent SLa4 trigonal pyramids, and edges with two NLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. In the third S2- site, S2- is bonded to six La3+ atoms to form distorted SLa6 octahedra that share corners with five NLa4 tetrahedra, a cornercorner with one SLa5 trigonal bipyramid, corners with three equivalent SLa4 trigonal pyramids, edges with four equivalent SLa6 octahedra, edges with three NLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six La3+ atoms. Cl1- is bonded in a 6-coordinate geometry to six La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2AlNi9H2 by Materials Project

La2Ni9AlH2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a distorted single-bond geometry to eight Ni and one H atom. There are a spread of La–Ni bond distances ranging from 2.87–3.20 Å. The La–H bond length is 2.38 Å. In the second La site, La is bonded in a 2-coordinate geometry to five Ni and two H atoms. There are a spread of La–Ni bond distances ranging from 2.89–3.17 Å. There are one shorter (2.35 Å) and one longer (2.36 Å) La–H bond lengths. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, eight Ni, and one Al atom. There are a spread of Ni–Ni bond distances ranging from 2.44–2.98 Å. The Ni–Al bond length is 2.50 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, five Ni, and one Al atom. There are a spread of Ni–Ni bond distances ranging from 2.49–2.55 Å. The Ni–Al bond length is 2.44 Å. In the third Ni site, Ni is bonded in a single-bond geometry to five Ni and one H atom. There are two shorter (2.51 Å) and one longer (2.52 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.58 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, eight Ni, and one Al atom. There are a spread of Ni–Ni bond distances ranging from 2.48–2.54 Å. The Ni–Al bond length is 2.46 Å. In the fifth Ni site, Ni is bonded in a distorted single-bond geometry to three Ni, two equivalent Al, and one H atom. There are one shorter (2.51 Å) and one longer (2.52 Å) Ni–Al bond lengths. The Ni–H bond length is 1.62 Å. In the sixth Ni site, Ni is bonded in a single-bond geometry to five Ni and one H atom. There are one shorter (2.56 Å) and one longer (2.59 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.57 Å. In the seventh Ni site, Ni is bonded to four La and eight Ni atoms to form NiLa4Ni8 cuboctahedra that share corners with four equivalent NiLa4Ni8 cuboctahedra, a cornercorner with one HLaNi3 tetrahedra, edges with two equivalent NiLa4Ni8 cuboctahedra, edges with two HLa2Ni2 tetrahedra, and faces with two equivalent HLa2Ni2 tetrahedra. The Ni–Ni bond length is 2.51 Å. In the eighth Ni site, Ni is bonded in a distorted single-bond geometry to one Ni, one Al, and one H atom. The Ni–Al bond length is 2.53 Å. The Ni–H bond length is 1.66 Å. In the ninth Ni site, Ni is bonded in a distorted single-bond geometry to three Ni, two equivalent Al, and one H atom. There are one shorter (2.52 Å) and one longer (2.53 Å) Ni–Al bond lengths. The Ni–H bond length is 1.62 Å. Al is bonded in a 12-coordinate geometry to eight Ni atoms. There are two inequivalent H sites. In the first H site, H is bonded to two La and two Ni atoms to form HLa2Ni2 tetrahedra that share a cornercorner with one HLaNi3 tetrahedra, an edgeedge with one NiLa4Ni8 cuboctahedra, and faces with two equivalent NiLa4Ni8 cuboctahedra. In the second H site, H is bonded to one La and three Ni atoms to form distorted HLaNi3 tetrahedra that share a cornercorner with one NiLa4Ni8 cuboctahedra, a cornercorner with one HLa2Ni2 tetrahedra, and an edgeedge with one NiLa4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗