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DOE OSTI2020

Materials Data on LaY(MnSi)2 by Materials Project

LaY(MnSi)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to four equivalent Y, four equivalent Mn, and five Si atoms. All La–Y bond lengths are 3.88 Å. All La–Mn bond lengths are 3.01 Å. There are four shorter (3.13 Å) and one longer (3.39 Å) La–Si bond lengths. Y is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Mn, and six Si atoms. All Y–Mn bond lengths are 2.88 Å. There are a spread of Y–Si bond distances ranging from 3.07–3.56 Å. Mn is bonded in a 4-coordinate geometry to two equivalent La, two equivalent Y, and four Si atoms. There are two shorter (2.36 Å) and two longer (2.37 Å) Mn–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to one La, four equivalent Y, and four equivalent Mn atoms. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent La, two equivalent Y, and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCu5Sn by Materials Project

LaCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of La–Cu bond distances ranging from 2.96–3.41 Å. There are a spread of La–Sn bond distances ranging from 3.33–3.43 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent La, seven Cu, and two equivalent Sn atoms to form a mixture of edge, face, and corner-sharing CuLa3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.61 Å. Both Cu–Sn bond lengths are 2.85 Å. In the second Cu site, Cu is bonded to three equivalent La, seven Cu, and two equivalent Sn atoms to form a mixture of edge, face, and corner-sharing CuLa3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.56 Å. There are one shorter (2.82 Å) and one longer (2.85 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La, six Cu, and one Sn atom. The Cu–Cu bond length is 3.12 Å. The Cu–Sn bond length is 2.82 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent La, five Cu, and three equivalent Sn atoms. There are one shorter (2.70 Å) and two longer (3.08 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent La and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3La8Ti9Mn3O36 by Materials Project

Na3La8Ti9Mn3O36 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–3.08 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.98 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.83 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.86 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.83 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.95 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.90 Å. In the sixth La3+ site, La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.98 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.96 Å. In the eighth La3+ site, La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.96 Å. There are nine inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Ti–O bond distances ranging from 1.90–2.07 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–27°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Ti–O bond distances ranging from 1.88–2.04 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–28°. There are a spread of Ti–O bond distances ranging from 1.87–2.08 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Mn–O bond distances ranging from 1.93–2.17 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Mn–O bond distances ranging from 1.94–2.17 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one La3+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two La3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two equivalent La3+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two equivalent La3+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one La3+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two La3+, and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent La3+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Mn3+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two La3+, one Ti4+, and one Mn3+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to three La3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent La3+, one Ti4+, and one Mn3+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Mn3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two La3+, one Ti4+, and one Mn3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+, one Ti4+, and one Mn3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two La3+, one Ti4+, and one Mn3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Mn3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+, one Ti4+, and one Mn3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, two La3+, one Ti4+, and one Mn3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Mn3+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two La3+, one Ti4+, and one Mn3+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two La3+, one Ti4+, and one Mn3+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent La3+, one Ti4+, and one Mn3+ atom. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent La3+, one Ti4+, and one Mn3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Mn3+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+, one Ti4+, and one Mn3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Mn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(InSn)3 by Materials Project

La2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded to six In and six Sn atoms to form LaIn6Sn6 cuboctahedra that share corners with twelve equivalent LaIn6Sn6 cuboctahedra, edges with twelve InLa4In2Sn6 cuboctahedra, edges with twelve SnLa4In4Sn4 cuboctahedra, faces with six equivalent LaIn6Sn6 cuboctahedra, faces with six InLa4In2Sn6 cuboctahedra, and faces with six SnLa4In4Sn4 cuboctahedra. There are four shorter (3.39 Å) and two longer (3.42 Å) La–In bond lengths. There are four shorter (3.36 Å) and two longer (3.42 Å) La–Sn bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent La, two equivalent In, and six Sn atoms to form distorted InLa4In2Sn6 cuboctahedra that share corners with twelve equivalent InLa4In2Sn6 cuboctahedra, edges with four equivalent InLa4In4Sn4 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with twelve SnLa4In4Sn4 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with six SnLa4In4Sn4 cuboctahedra, and faces with eight InLa4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.38 Å. There are two shorter (3.38 Å) and four longer (3.40 Å) In–Sn bond lengths. In the second In site, In is bonded to four equivalent La, four equivalent In, and four equivalent Sn atoms to form distorted InLa4In4Sn4 cuboctahedra that share corners with four equivalent InLa4In4Sn4 cuboctahedra, corners with eight equivalent SnLa4In4Sn4 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with eight equivalent InLa4In2Sn6 cuboctahedra, edges with eight equivalent SnLa4In4Sn4 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with six SnLa4In4Sn4 cuboctahedra, and faces with eight InLa4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.39 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent La, four equivalent In, and four equivalent Sn atoms to form distorted SnLa4In4Sn4 cuboctahedra that share corners with four equivalent SnLa4In4Sn4 cuboctahedra, corners with eight equivalent InLa4In4Sn4 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with eight equivalent InLa4In2Sn6 cuboctahedra, edges with eight equivalent SnLa4In8 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with six InLa4In2Sn6 cuboctahedra, and faces with eight SnLa4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.39 Å. In the second Sn site, Sn is bonded to four equivalent La and eight In atoms to form SnLa4In8 cuboctahedra that share corners with twelve SnLa4In8 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with eight equivalent InLa4In2Sn6 cuboctahedra, edges with eight equivalent SnLa4In4Sn4 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with six SnLa4In8 cuboctahedra, and faces with eight InLa4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent La, four equivalent In, and four equivalent Sn atoms to form distorted SnLa4In4Sn4 cuboctahedra that share corners with twelve SnLa4In8 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with sixteen InLa4In2Sn6 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with four equivalent InLa4In2Sn6 cuboctahedra, and faces with ten SnLa4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGe2PdRh by Materials Project

LaRhPdGe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to four equivalent Rh, four equivalent Pd, and eight Ge atoms. All La–Rh bond lengths are 3.36 Å. All La–Pd bond lengths are 3.37 Å. There are four shorter (3.29 Å) and four longer (3.36 Å) La–Ge bond lengths. Rh is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.45 Å) and four longer (2.52 Å) Rh–Ge bond lengths. Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.58 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, one Rh, and four equivalent Pd atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaN3O13 by Materials Project

LaN3O13 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two LaN3O13 ribbons oriented in the (1, 0, 0) direction. La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.42–2.81 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one La and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one La atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.30 Å. In the eighth O site, O is bonded in a water-like geometry to one La and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Mn17C2 by Materials Project

La2Mn17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La is bonded in a distorted bent 120 degrees geometry to eight Mn and two equivalent C atoms. There are a spread of La–Mn bond distances ranging from 2.99–3.42 Å. Both La–C bond lengths are 2.60 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 1-coordinate geometry to one La and thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.33–2.72 Å. In the second Mn site, Mn is bonded to two equivalent La and ten Mn atoms to form distorted MnLa2Mn10 cuboctahedra that share corners with four MnLa2Mn10 cuboctahedra, corners with four equivalent CLa2Mn4 octahedra, edges with three MnLa2Mn10 cuboctahedra, edges with two equivalent CLa2Mn4 octahedra, and faces with three MnLa2Mn10 cuboctahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Mn–Mn bond distances ranging from 2.40–2.78 Å. In the third Mn site, Mn is bonded in a single-bond geometry to six Mn and one C atom. There are a spread of Mn–Mn bond distances ranging from 2.43–2.57 Å. The Mn–C bond length is 1.90 Å. In the fourth Mn site, Mn is bonded in a single-bond geometry to five Mn and one C atom. There are two shorter (2.43 Å) and one longer (2.73 Å) Mn–Mn bond lengths. The Mn–C bond length is 1.90 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to three equivalent La and nine Mn atoms. Both Mn–Mn bond lengths are 2.47 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to ten Mn atoms. In the seventh Mn site, Mn is bonded to two equivalent La and ten Mn atoms to form distorted MnLa2Mn10 cuboctahedra that share corners with four MnLa2Mn10 cuboctahedra, corners with two equivalent CLa2Mn4 octahedra, edges with two equivalent MnLa2Mn10 cuboctahedra, faces with four MnLa2Mn10 cuboctahedra, and faces with two equivalent CLa2Mn4 octahedra. The corner-sharing octahedral tilt angles are 49°. C is bonded to two equivalent La and four Mn atoms to form CLa2Mn4 octahedra that share corners with six MnLa2Mn10 cuboctahedra, corners with two equivalent CLa2Mn4 octahedra, edges with two equivalent MnLa2Mn10 cuboctahedra, and faces with two equivalent MnLa2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Bi by Materials Project

La2Bi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to four equivalent Bi atoms. All La–Bi bond lengths are 3.49 Å. In the second La site, La is bonded to five equivalent Bi atoms to form a mixture of distorted corner and edge-sharing LaBi5 square pyramids. There are one shorter (3.40 Å) and four longer (3.43 Å) La–Bi bond lengths. Bi is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGe2PdRh by Materials Project

LaRhPdGe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Rh, four equivalent Pd, and eight Ge atoms. All La–Rh bond lengths are 3.40 Å. All La–Pd bond lengths are 3.28 Å. There are four shorter (3.34 Å) and four longer (3.35 Å) La–Ge bond lengths. Rh is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Rh–Ge bond lengths are 2.52 Å. Pd is bonded in a 9-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.52 Å) and four longer (2.56 Å) Pd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Pd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Rh, and one Pd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(SnPb)3 by Materials Project

La2(PbSn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded to six Pb and six Sn atoms to form LaSn6Pb6 cuboctahedra that share corners with twelve equivalent LaSn6Pb6 cuboctahedra, edges with four equivalent SnLa4Pb8 cuboctahedra, edges with twelve PbLa4Sn6Pb2 cuboctahedra, faces with two equivalent SnLa4Pb8 cuboctahedra, faces with six equivalent LaSn6Pb6 cuboctahedra, and faces with six PbLa4Sn6Pb2 cuboctahedra. There are four shorter (3.49 Å) and two longer (3.50 Å) La–Pb bond lengths. There are a spread of La–Sn bond distances ranging from 3.42–3.48 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent La, two equivalent Pb, and six Sn atoms to form distorted PbLa4Sn6Pb2 cuboctahedra that share corners with twelve equivalent PbLa4Sn6Pb2 cuboctahedra, edges with four equivalent PbLa4Sn4Pb4 cuboctahedra, edges with four equivalent SnLa4Pb8 cuboctahedra, edges with eight equivalent LaSn6Pb6 cuboctahedra, faces with two equivalent SnLa4Pb8 cuboctahedra, faces with four equivalent LaSn6Pb6 cuboctahedra, and faces with eight PbLa4Sn6Pb2 cuboctahedra. Both Pb–Pb bond lengths are 3.46 Å. There are a spread of Pb–Sn bond distances ranging from 3.43–3.48 Å. In the second Pb site, Pb is bonded to four equivalent La, four equivalent Pb, and four equivalent Sn atoms to form distorted PbLa4Sn4Pb4 cuboctahedra that share corners with four equivalent PbLa4Sn4Pb4 cuboctahedra, edges with eight equivalent LaSn6Pb6 cuboctahedra, edges with eight equivalent PbLa4Sn6Pb2 cuboctahedra, faces with four equivalent LaSn6Pb6 cuboctahedra, faces with four equivalent SnLa4Pb8 cuboctahedra, and faces with eight PbLa4Sn6Pb2 cuboctahedra. All Pb–Sn bond lengths are 3.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Pb atoms. In the second Sn site, Sn is bonded to four equivalent La and eight Pb atoms to form SnLa4Pb8 cuboctahedra that share corners with four equivalent SnLa4Pb8 cuboctahedra, edges with eight equivalent LaSn6Pb6 cuboctahedra, edges with eight equivalent PbLa4Sn6Pb2 cuboctahedra, faces with four equivalent LaSn6Pb6 cuboctahedra, faces with four equivalent SnLa4Pb8 cuboctahedra, and faces with eight PbLa4Sn6Pb2 cuboctahedra. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ni by Materials Project

La3Ni is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two La3Ni sheets oriented in the (0, 0, 1) direction. there are two inequivalent La sites. In the first La site, La is bonded in a distorted L-shaped geometry to two equivalent Ni atoms. There are one shorter (2.85 Å) and one longer (2.95 Å) La–Ni bond lengths. In the second La site, La is bonded in a bent 150 degrees geometry to two equivalent Ni atoms. There are one shorter (2.86 Å) and one longer (3.02 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 La4Ti3(SO2)4 by Materials Project

La4Ti3S4O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.24 Å. There are a spread of La–O bond distances ranging from 2.52–2.80 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to four S2- and five O2- atoms. There are a spread of La–S bond distances ranging from 2.98–3.03 Å. There are a spread of La–O bond distances ranging from 2.50–2.66 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to four S2- and five O2- atoms. There are two shorter (2.95 Å) and two longer (3.10 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.50–2.79 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.03 Å. There are a spread of La–O bond distances ranging from 2.54–2.69 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to one S2- and five O2- atoms to form distorted TiSO5 trigonal bipyramids that share a cornercorner with one TiO4 tetrahedra and corners with two equivalent TiSO5 trigonal bipyramids. The Ti–S bond length is 2.69 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.02 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted linear geometry to four equivalent S2- and two equivalent O2- atoms. All Ti–S bond lengths are 2.57 Å. Both Ti–O bond lengths are 1.88 Å. In the third Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ti–S bond length is 2.69 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.14 Å. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.78 Å) and two longer (1.92 Å) Ti–O bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five La3+ and one Ti4+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five La3+ and one Ti4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4LaFe2(CoO5)3 by Materials Project

Sr4LaFe2(CoO5)3 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.86 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.83 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.77 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 1.79–2.11 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.81–2.06 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one La, and two Co atoms. In the second O site, O is bonded in a distorted linear geometry to three Sr, one La, one Fe, and one Co atom. In the third O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms. In the fourth O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the fifth O site, O is bonded to three Sr, one La, one Fe, and one Co atom to form distorted OSr3LaFeCo octahedra that share corners with eleven OSr4Fe2 octahedra, edges with two OSr3LaFeCo octahedra, and faces with four OSr3LaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O site, O is bonded in a 6-coordinate geometry to three Sr, one La, and two Co atoms. In the seventh O site, O is bonded to three Sr, one La, one Fe, and one Co atom to form distorted OSr3LaFeCo octahedra that share corners with eleven OSr4Fe2 octahedra, edges with four OSr2La2Co2 octahedra, and faces with two OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O site, O is bonded to two equivalent Sr, two equivalent La, and two equivalent Co atoms to form distorted OSr2La2Co2 octahedra that share corners with ten OSr4Fe2 octahedra, edges with four equivalent OSr3LaFeCo octahedra, and faces with two equivalent OSr3LaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the ninth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with eleven OSr4Fe2 octahedra, edges with four OSr3LaFeCo octahedra, and faces with three OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg2 by Materials Project

Mg2La crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five equivalent La atoms to form MgLa5Mg7 cuboctahedra that share corners with six equivalent MgLa5Mg7 cuboctahedra, corners with six equivalent LaLa3Mg9 cuboctahedra, edges with five equivalent LaLa3Mg9 cuboctahedra, edges with six equivalent MgLa5Mg7 cuboctahedra, faces with five equivalent MgLa5Mg7 cuboctahedra, and faces with eight equivalent LaLa3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.35 Å. There are a spread of Mg–La bond distances ranging from 3.52–3.66 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to seven Mg and four equivalent La atoms. There are two shorter (3.17 Å) and two longer (3.35 Å) Mg–Mg bond lengths. There are two shorter (3.43 Å) and two longer (3.49 Å) Mg–La bond lengths. La is bonded to nine Mg and three equivalent La atoms to form LaLa3Mg9 cuboctahedra that share corners with six equivalent MgLa5Mg7 cuboctahedra, corners with six equivalent LaLa3Mg9 cuboctahedra, edges with four equivalent LaLa3Mg9 cuboctahedra, edges with five equivalent MgLa5Mg7 cuboctahedra, faces with six equivalent LaLa3Mg9 cuboctahedra, and faces with eight equivalent MgLa5Mg7 cuboctahedra. There are one shorter (3.27 Å) and two longer (3.35 Å) La–La bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(TlSn)3 by Materials Project

La2(TlSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded to six Tl and six Sn atoms to form LaTl6Sn6 cuboctahedra that share corners with twelve equivalent LaTl6Sn6 cuboctahedra, edges with twelve TlLa4Tl4Sn4 cuboctahedra, edges with twelve SnLa4Tl6Sn2 cuboctahedra, faces with six equivalent LaTl6Sn6 cuboctahedra, faces with six TlLa4Tl4Sn4 cuboctahedra, and faces with six SnLa4Tl6Sn2 cuboctahedra. There are a spread of La–Tl bond distances ranging from 3.38–3.49 Å. There are two shorter (3.38 Å) and four longer (3.45 Å) La–Sn bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent La, four equivalent Tl, and four equivalent Sn atoms to form distorted TlLa4Tl4Sn4 cuboctahedra that share corners with four equivalent TlLa4Tl4Sn4 cuboctahedra, corners with eight equivalent SnLa4Tl4Sn4 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with eight equivalent TlLa4Sn8 cuboctahedra, edges with eight equivalent SnLa4Tl6Sn2 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with six SnLa4Tl6Sn2 cuboctahedra, and faces with eight TlLa4Tl4Sn4 cuboctahedra. All Tl–Tl bond lengths are 3.45 Å. All Tl–Sn bond lengths are 3.47 Å. In the second Tl site, Tl is bonded to four equivalent La and eight Sn atoms to form TlLa4Sn8 cuboctahedra that share corners with twelve TlLa4Sn8 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with eight equivalent TlLa4Tl4Sn4 cuboctahedra, edges with eight equivalent SnLa4Tl6Sn2 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with six TlLa4Sn8 cuboctahedra, and faces with eight SnLa4Tl6Sn2 cuboctahedra. There are four shorter (3.40 Å) and four longer (3.45 Å) Tl–Sn bond lengths. In the third Tl site, Tl is bonded to four equivalent La, four equivalent Tl, and four equivalent Sn atoms to form distorted TlLa4Tl4Sn4 cuboctahedra that share corners with twelve TlLa4Sn8 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with sixteen SnLa4Tl6Sn2 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with four equivalent SnLa4Tl6Sn2 cuboctahedra, and faces with ten TlLa4Tl4Sn4 cuboctahedra. All Tl–Sn bond lengths are 3.47 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent La, six Tl, and two equivalent Sn atoms to form distorted SnLa4Tl6Sn2 cuboctahedra that share corners with twelve equivalent SnLa4Tl6Sn2 cuboctahedra, edges with four equivalent SnLa4Tl4Sn4 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with twelve TlLa4Tl4Sn4 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with six TlLa4Tl4Sn4 cuboctahedra, and faces with eight SnLa4Tl6Sn2 cuboctahedra. Both Sn–Sn bond lengths are 3.40 Å. In the second Sn site, Sn is bonded to four equivalent La, four equivalent Tl, and four equivalent Sn atoms to form distorted SnLa4Tl4Sn4 cuboctahedra that share corners with four equivalent SnLa4Tl4Sn4 cuboctahedra, corners with eight equivalent TlLa4Tl4Sn4 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with eight equivalent TlLa4Tl4Sn4 cuboctahedra, edges with eight equivalent SnLa4Tl6Sn2 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with six TlLa4Tl4Sn4 cuboctahedra, and faces with eight SnLa4Tl6Sn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa8Co(Si3O13)2 by Materials Project

La8BaCoSi6O26 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.03 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.81 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.80 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.82 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.81 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.82 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.81 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.55–2.82 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.91 Å. Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.20–2.55 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the sixth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are twenty-six 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 1-coordinate geometry to three La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate 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 one Ba2+, two La3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+, one Co2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two La3+, one Co2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+, one Co2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+, one Co2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+, one Co2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+, one Co2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three La3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ge3 by Materials Project

La5Ge3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to six equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing LaGe6 octahedra. The corner-sharing octahedral tilt angles are 35°. All La–Ge bond lengths are 3.29 Å. In the second La site, La is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of La–Ge bond distances ranging from 3.11–3.68 Å. Ge is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sn3 by Materials Project

La5Sn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All La–Sn bond lengths are 3.43 Å. In the second La site, La is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of La–Sn bond distances ranging from 3.27–3.73 Å. Sn is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗