Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “La”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La12Sn5S28 by Materials Project

La12Sn5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.21 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.14 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.13 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.20 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.21 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.12 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.23 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.37 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.37 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.81–3.23 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.22 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.37 Å. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.38–2.43 Å. In the second Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.37–2.44 Å. In the third Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.37–2.43 Å. In the fourth Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.36–2.44 Å. In the fifth Sn4+ site, Sn4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.58–2.62 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sn4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sn4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sn4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sn4+ atom. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sn4+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sn4+ atom. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sn4+ atom. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the twenty-fifth S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Sn4+ atom. In the twenty-sixth S2- site, S2- is bonded in a tetrahedral geometry to three La3+ and one Sn4+ atom. In the twenty-seventh S2- site, S2- is bonded in a tetrahedral geometry to three La3+ and one Sn4+ atom. In the twenty-eighth S2- site, S2- is bonded in a tetrahedral geometry to three La3+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4CePd15 by Materials Project

CeLa4Pd15 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve Pd atoms to form CePd12 cuboctahedra that share corners with four equivalent CePd12 cuboctahedra, corners with eight equivalent LaPd12 cuboctahedra, faces with two equivalent LaPd12 cuboctahedra, and faces with four equivalent CePd12 cuboctahedra. There are eight shorter (2.94 Å) and four longer (2.98 Å) Ce–Pd bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to twelve Pd atoms to form LaPd12 cuboctahedra that share corners with four equivalent CePd12 cuboctahedra, corners with eight LaPd12 cuboctahedra, a faceface with one CePd12 cuboctahedra, and faces with five LaPd12 cuboctahedra. There are a spread of La–Pd bond distances ranging from 2.97–3.04 Å. In the second La site, La is bonded to twelve Pd atoms to form a mixture of face and corner-sharing LaPd12 cuboctahedra. There are eight shorter (2.98 Å) and four longer (2.99 Å) La–Pd bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the second Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four equivalent La atoms. In the third Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four equivalent La atoms. In the fourth Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce and two equivalent La atoms. In the fifth Pd site, Pd is bonded in a distorted square co-planar geometry to four La atoms. In the sixth Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCeCu12 by Materials Project

CeLaCu12 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ce is bonded in a 7-coordinate geometry to nineteen Cu atoms. There are a spread of Ce–Cu bond distances ranging from 2.90–3.37 Å. La is bonded in a 7-coordinate geometry to nineteen Cu atoms. There are a spread of La–Cu bond distances ranging from 2.91–3.38 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent La, and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–3.10 Å. In the second Cu site, Cu is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent La, and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–3.09 Å. In the third Cu site, Cu is bonded to one Ce, two equivalent La, and nine Cu atoms to form CuLa2CeCu9 cuboctahedra that share corners with ten CuLaCe2Cu9 cuboctahedra, edges with four CuLa2CeCu9 cuboctahedra, and faces with ten CuLa2CeCu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.61 Å. In the fourth Cu site, Cu is bonded to two equivalent Ce, one La, and nine Cu atoms to form CuLaCe2Cu9 cuboctahedra that share corners with ten CuLa2CeCu9 cuboctahedra, edges with four CuLaCe2Cu9 cuboctahedra, and faces with ten CuLaCe2Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.59 Å. In the fifth Cu site, Cu is bonded in a 3-coordinate geometry to one Ce, two equivalent La, and eight Cu atoms. There are two shorter (2.50 Å) and one longer (2.87 Å) Cu–Cu bond lengths. In the sixth Cu site, Cu is bonded in a 3-coordinate geometry to two equivalent Ce, one La, and eight Cu atoms. There are two shorter (2.49 Å) and one longer (2.84 Å) Cu–Cu bond lengths. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to one Ce, two equivalent La, and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.44–3.03 Å. In the eighth Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ce, one La, and nine Cu atoms. There are two shorter (2.45 Å) and two longer (2.57 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded to two equivalent Ce, one La, and nine Cu atoms to form CuLaCe2Cu9 cuboctahedra that share corners with eleven CuLa2CeCu9 cuboctahedra, edges with five CuLa2CeCu9 cuboctahedra, and faces with nine CuLaCe2Cu9 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.60 Å) Cu–Cu bond lengths. In the tenth Cu site, Cu is bonded to one Ce, two equivalent La, and nine Cu atoms to form CuLa2CeCu9 cuboctahedra that share corners with eleven CuLaCe2Cu9 cuboctahedra, edges with five CuLaCe2Cu9 cuboctahedra, and faces with nine CuLa2CeCu9 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.59 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Al11 by Materials Project

Al11La3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to sixteen Al atoms to form distorted LaAl16 cuboctahedra that share corners with four equivalent AlLa4Al8 cuboctahedra, faces with two equivalent LaAl16 cuboctahedra, and faces with six AlLa4Al8 cuboctahedra. There are a spread of La–Al bond distances ranging from 3.31–3.65 Å. In the second La site, La is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of La–Al bond distances ranging from 3.25–3.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four equivalent La and eight Al atoms to form distorted AlLa4Al8 cuboctahedra that share corners with four equivalent LaAl16 cuboctahedra, faces with two equivalent LaAl16 cuboctahedra, and faces with six AlLa4Al8 cuboctahedra. There are four shorter (2.92 Å) and four longer (3.11 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four La and eight Al atoms to form distorted AlLa4Al8 cuboctahedra that share corners with four equivalent AlLa4Al8 cuboctahedra, an edgeedge with one AlLa4Al8 cuboctahedra, faces with two equivalent LaAl16 cuboctahedra, and faces with five AlLa4Al8 cuboctahedra. There are two shorter (2.67 Å) and four longer (2.87 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 9-coordinate geometry to four La and five Al atoms. There are three shorter (2.67 Å) and one longer (2.76 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to four La and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMn3Ni2 by Materials Project

LaNi2Mn3 crystallizes in the hexagonal P6/mmm 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 twelve Mn and six equivalent Ni atoms. There are six shorter (3.18 Å) and six longer (3.36 Å) La–Mn bond lengths. All La–Ni bond lengths are 3.20 Å. In the second La site, La is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All La–Ni bond lengths are 2.84 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Ni atoms. All Mn–Ni bond lengths are 2.54 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent La and four equivalent Ni atoms. All Mn–Ni bond lengths are 2.54 Å. Ni is bonded in a 7-coordinate geometry to three La and six Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Cd17 by Materials Project

La2Cd17 crystallizes in the hexagonal P6_3/mmc 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 eighteen Cd atoms. There are a spread of La–Cd bond distances ranging from 3.55–3.98 Å. In the second La site, La is bonded in a 8-coordinate geometry to twenty Cd atoms. There are a spread of La–Cd bond distances ranging from 3.50–3.87 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded in a 1-coordinate geometry to one La and thirteen Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.04–3.40 Å. In the second Cd site, Cd is bonded to two equivalent La and ten Cd atoms to form a mixture of corner, edge, and face-sharing CdLa2Cd10 cuboctahedra. There are four shorter (2.98 Å) and four longer (3.02 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to two La and ten Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdLa2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.95–3.19 Å. In the fourth Cd site, Cd is bonded in a 12-coordinate geometry to three La and nine Cd atoms. Both Cd–Cd bond lengths are 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNi4B by Materials Project

LaNi4B crystallizes in the hexagonal P6/mmm 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 twelve equivalent Ni and six equivalent B atoms. All La–Ni bond lengths are 2.92 Å. All La–B bond lengths are 2.94 Å. In the second La site, La is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All La–Ni bond lengths are 2.94 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 Ni atoms. All Ni–Ni bond lengths are 2.53 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent La, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. B is bonded in a 6-coordinate geometry to three equivalent La and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaP5Cl18O17 by Materials Project

LaP5O17Cl18 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two LaP5O17Cl18 clusters. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.51–2.71 Å. There are five inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 1.99 Å. In the second P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 1.99 Å. In the third P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. In the fourth P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. In the fifth P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one La and one P atom. In the second O site, O is bonded in a distorted linear geometry to one La and one P atom. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one La and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.51 Å. In the eighth O site, O is bonded in a water-like geometry to one La and one Cl atom. The O–Cl bond length is 1.50 Å. In the ninth O site, O is bonded in a distorted linear geometry to one La and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fourteenth O site, O is bonded in a distorted water-like geometry to one La and one Cl atom. The O–Cl bond length is 1.49 Å. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.49 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one La and one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. There are eighteen inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one P atom. In the second Cl site, Cl is bonded in a single-bond geometry to one P atom. In the third Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the sixth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the seventh Cl site, Cl is bonded in a single-bond geometry to one P atom. In the eighth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the ninth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the tenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the eleventh Cl site, Cl is bonded in a single-bond geometry to one P atom. In the twelfth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the thirteenth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the fourteenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fifteenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the sixteenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the seventeenth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the eighteenth Cl site, Cl is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7Sb11Br4 by Materials Project

La7Sb11Br4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to six Sb+1.55- and three Br1- atoms. There are a spread of La–Sb bond distances ranging from 3.37–3.50 Å. There are two shorter (3.03 Å) and one longer (3.50 Å) La–Br bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.55- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.48 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four Sb+1.55- and four Br1- atoms. There are a spread of La–Sb bond distances ranging from 3.34–3.41 Å. There are two shorter (3.02 Å) and two longer (3.06 Å) La–Br bond lengths. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.55- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.44 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to six Sb+1.55- and three Br1- atoms. There are a spread of La–Sb bond distances ranging from 3.33–3.44 Å. There are one shorter (3.12 Å) and two longer (3.22 Å) La–Br bond lengths. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to six Sb+1.55- and three Br1- atoms. There are a spread of La–Sb bond distances ranging from 3.35–3.47 Å. There are one shorter (3.10 Å) and two longer (3.22 Å) La–Br bond lengths. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.55- atoms. There are a spread of La–Sb bond distances ranging from 3.30–3.44 Å. There are eleven inequivalent Sb+1.55- sites. In the first Sb+1.55- site, Sb+1.55- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Sb+1.55- atoms. Both Sb–Sb bond lengths are 3.14 Å. In the second Sb+1.55- site, Sb+1.55- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.55- atoms. Both Sb–Sb bond lengths are 3.12 Å. In the third Sb+1.55- site, Sb+1.55- is bonded to six La3+ atoms to form distorted face-sharing SbLa6 pentagonal pyramids. In the fourth Sb+1.55- site, Sb+1.55- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.55- atoms. There are two shorter (3.04 Å) and two longer (3.21 Å) Sb–Sb bond lengths. In the fifth Sb+1.55- site, Sb+1.55- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.55- atoms. Both Sb–Sb bond lengths are 3.23 Å. In the sixth Sb+1.55- site, Sb+1.55- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Sb+1.55- atoms. In the seventh Sb+1.55- site, Sb+1.55- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Sb+1.55- atoms. Both Sb–Sb bond lengths are 3.19 Å. In the eighth Sb+1.55- site, Sb+1.55- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.55- atoms. Both Sb–Sb bond lengths are 3.07 Å. In the ninth Sb+1.55- site, Sb+1.55- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.55- atoms. In the tenth Sb+1.55- site, Sb+1.55- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.55- atoms. There are two shorter (3.03 Å) and two longer (3.21 Å) Sb–Sb bond lengths. In the eleventh Sb+1.55- site, Sb+1.55- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.55- atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three La3+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to three La3+ atoms. In the fourth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7Ni3 by Materials Project

La7Ni3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a distorted water-like geometry to two equivalent Ni atoms. Both La–Ni bond lengths are 2.84 Å. In the second La site, La is bonded in a 3-coordinate geometry to three equivalent Ni atoms. All La–Ni bond lengths are 2.96 Å. In the third La site, La is bonded in a 3-coordinate geometry to three equivalent Ni atoms. There are two shorter (2.92 Å) and one longer (3.04 Å) La–Ni bond lengths. Ni is bonded in a 6-coordinate geometry to six La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ga4Cl by Materials Project

La3Ga4Cl crystallizes in the tetragonal I4/mcm 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 eight equivalent Ga and two equivalent Cl atoms. There are a spread of La–Ga bond distances ranging from 3.23–3.45 Å. Both La–Cl bond lengths are 3.10 Å. In the second La site, La is bonded in a distorted linear geometry to eight equivalent Ga and two equivalent Cl atoms. All La–Ga bond lengths are 3.23 Å. Both La–Cl bond lengths are 2.86 Å. Ga is bonded in a 9-coordinate geometry to six La and three equivalent Ga atoms. There are two shorter (2.64 Å) and one longer (2.76 Å) Ga–Ga bond lengths. Cl is bonded to six La atoms to form corner-sharing ClLa6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa11Mg3Ga9O34 by Materials Project

SrMg3La11Ga9O34 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.95 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent GaO5 square pyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mg–O bond distances ranging from 1.93–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with two equivalent MgO5 square pyramids and corners with three equivalent GaO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.91–2.08 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Mg–O bond distances ranging from 1.93–2.05 Å. There are eleven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.48 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.54 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.59 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.60 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.61 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.59 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.59 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.59 Å. In the ninth La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.60 Å. In the tenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.56 Å. In the eleventh La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.56 Å. There are nine inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with five MgO5 square pyramids. There are a spread of Ga–O bond distances ranging from 1.82–2.01 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ga–O bond distances ranging from 2.01–2.03 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Ga–O bond distances ranging from 1.90–2.05 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 1.99–2.05 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ga–O bond distances ranging from 1.99–2.07 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ga–O bond distances ranging from 1.94–2.06 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+, two La3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Mg2+, and one La3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Mg2+, and one La3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa11Mg3Ga9O34 by Materials Project

SrMg3La11Ga9O34 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.00 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Mg–O bond distances ranging from 1.93–2.05 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with two equivalent MgO5 square pyramids and corners with three equivalent GaO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.91–2.06 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent GaO5 square pyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mg–O bond distances ranging from 1.93–2.10 Å. There are eleven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.41 Å) and two longer (2.46 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.50 Å. In the third La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.48 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.52 Å. In the fifth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.42 Å. In the sixth La3+ site, La3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.84 Å. In the seventh La3+ site, La3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.84 Å. In the eighth La3+ site, La3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.52 Å. In the ninth La3+ site, La3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.52 Å. In the tenth La3+ site, La3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.52 Å. In the eleventh La3+ site, La3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.53 Å. There are nine inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ga–O bond distances ranging from 1.90–2.04 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.07 Å. In the third Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with five MgO5 square pyramids. There are a spread of Ga–O bond distances ranging from 1.83–2.00 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Ga–O bond distances ranging from 1.93–2.05 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.01–2.04 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.01–2.04 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 1.99–2.05 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.01–2.04 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Mg2+, and one La3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ti6S3(ClO5)3 by Materials Project

La5Ti6S3Cl3O15 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to two equivalent S2-, six O2-, and two equivalent Cl1- atoms. Both La–S bond lengths are 3.21 Å. There are a spread of La–O bond distances ranging from 2.55–2.79 Å. Both La–Cl bond lengths are 2.84 Å. In the second La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.56 Å) and four longer (2.58 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.59 Å) and four longer (2.61 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to three S2-, six O2-, and one Cl1- atom. There are two shorter (2.80 Å) and one longer (3.12 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.65–2.87 Å. The La–Cl bond length is 3.26 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to one S2-, six O2-, and one Cl1- atom. The La–S bond length is 2.86 Å. There are a spread of La–O bond distances ranging from 2.46–2.73 Å. The La–Cl bond length is 2.91 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There is three shorter (1.86 Å) and two longer (2.05 Å) Ti–O bond length. The Ti–Cl bond length is 2.69 Å. In the second Ti4+ site, Ti4+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. The Ti–S bond length is 2.42 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedral tilt angles are 44°. The Ti–S bond length is 2.35 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ti–O bond distances ranging from 1.85–2.04 Å. The Ti–Cl bond length is 2.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two La3+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and one Ti4+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent La3+ and two Ti4+ atoms to form distorted edge-sharing OLa2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OLa2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OLa2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two La3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Dy by Materials Project

DyLa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve La atoms to form DyLa12 cuboctahedra that share corners with four equivalent DyLa12 cuboctahedra, corners with eight equivalent LaLa8Dy4 cuboctahedra, edges with eight equivalent DyLa12 cuboctahedra, edges with sixteen equivalent LaLa8Dy4 cuboctahedra, faces with four equivalent DyLa12 cuboctahedra, and faces with fourteen LaLa8Dy4 cuboctahedra. There are four shorter (3.68 Å) and eight longer (3.69 Å) Dy–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Dy and eight La atoms to form LaLa8Dy4 cuboctahedra that share corners with twelve equivalent LaLa8Dy4 cuboctahedra, edges with eight equivalent DyLa12 cuboctahedra, edges with sixteen LaLa8Dy4 cuboctahedra, faces with four equivalent DyLa12 cuboctahedra, and faces with fourteen LaLa8Dy4 cuboctahedra. There are four shorter (3.68 Å) and four longer (3.69 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Dy and eight equivalent La atoms to form LaLa8Dy4 cuboctahedra that share corners with four equivalent LaLa8Dy4 cuboctahedra, corners with eight equivalent DyLa12 cuboctahedra, edges with twenty-four LaLa8Dy4 cuboctahedra, faces with six equivalent DyLa12 cuboctahedra, and faces with twelve LaLa8Dy4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Er by Materials Project

ErLa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to twelve La atoms to form ErLa12 cuboctahedra that share corners with four equivalent ErLa12 cuboctahedra, corners with eight equivalent LaLa8Er4 cuboctahedra, edges with eight equivalent ErLa12 cuboctahedra, edges with sixteen equivalent LaLa8Er4 cuboctahedra, faces with four equivalent ErLa12 cuboctahedra, and faces with fourteen LaLa8Er4 cuboctahedra. There are four shorter (3.68 Å) and eight longer (3.69 Å) Er–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Er and eight La atoms to form LaLa8Er4 cuboctahedra that share corners with twelve equivalent LaLa8Er4 cuboctahedra, edges with eight equivalent ErLa12 cuboctahedra, edges with sixteen LaLa8Er4 cuboctahedra, faces with four equivalent ErLa12 cuboctahedra, and faces with fourteen LaLa8Er4 cuboctahedra. There are four shorter (3.68 Å) and four longer (3.69 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Er and eight equivalent La atoms to form LaLa8Er4 cuboctahedra that share corners with four equivalent LaLa8Er4 cuboctahedra, corners with eight equivalent ErLa12 cuboctahedra, edges with twenty-four LaLa8Er4 cuboctahedra, faces with six equivalent ErLa12 cuboctahedra, and faces with twelve LaLa8Er4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLa3 by Materials Project

KLa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve La atoms to form KLa12 cuboctahedra that share corners with four equivalent KLa12 cuboctahedra, corners with eight equivalent LaK4La8 cuboctahedra, edges with eight equivalent KLa12 cuboctahedra, edges with sixteen equivalent LaK4La8 cuboctahedra, faces with four equivalent KLa12 cuboctahedra, and faces with fourteen LaK4La8 cuboctahedra. There are four shorter (3.84 Å) and eight longer (3.87 Å) K–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent K and eight La atoms to form LaK4La8 cuboctahedra that share corners with twelve equivalent LaK4La8 cuboctahedra, edges with eight equivalent KLa12 cuboctahedra, edges with sixteen LaK4La8 cuboctahedra, faces with four equivalent KLa12 cuboctahedra, and faces with fourteen LaK4La8 cuboctahedra. There are four shorter (3.84 Å) and four longer (3.87 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent K and eight equivalent La atoms to form LaK4La8 cuboctahedra that share corners with four equivalent LaK4La8 cuboctahedra, corners with eight equivalent KLa12 cuboctahedra, edges with twenty-four LaK4La8 cuboctahedra, faces with six equivalent KLa12 cuboctahedra, and faces with twelve LaK4La8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaRh3 by Materials Project

Rh3La crystallizes in the hexagonal P6_3/mmc 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 twelve Rh atoms. There are a spread of La–Rh bond distances ranging from 3.09–3.39 Å. In the second La site, La is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.10 Å) and twelve longer (3.47 Å) La–Rh bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to five La and seven Rh atoms to form a mixture of distorted corner, edge, and face-sharing RhLa5Rh7 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.68–2.75 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Rh atoms. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Rh atoms. In the fourth Rh site, Rh is bonded to six equivalent La and six equivalent Rh atoms to form RhLa6Rh6 cuboctahedra that share corners with twelve equivalent RhLa5Rh7 cuboctahedra, edges with six equivalent RhLa6Rh6 cuboctahedra, and faces with eighteen equivalent RhLa5Rh7 cuboctahedra.

36 MATERIALS SCIENCE↗