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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiCa6Ge by Materials Project

LiCa6Ge crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Ca atoms to form LiCa12 cuboctahedra that share corners with twelve equivalent LiCa12 cuboctahedra, edges with twenty-four equivalent CaLi2Ca8Ge2 cuboctahedra, faces with six equivalent GeCa12 cuboctahedra, and faces with twelve equivalent CaLi2Ca8Ge2 cuboctahedra. All Li–Ca bond lengths are 3.60 Å. Ca is bonded to two equivalent Li, eight equivalent Ca, and two equivalent Ge atoms to form distorted CaLi2Ca8Ge2 cuboctahedra that share corners with twelve equivalent CaLi2Ca8Ge2 cuboctahedra, edges with four equivalent LiCa12 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with sixteen equivalent CaLi2Ca8Ge2 cuboctahedra, faces with two equivalent LiCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with fourteen equivalent CaLi2Ca8Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.60 Å. Both Ca–Ge bond lengths are 3.60 Å. Ge is bonded to twelve equivalent Ca atoms to form GeCa12 cuboctahedra that share corners with twelve equivalent GeCa12 cuboctahedra, edges with twenty-four equivalent CaLi2Ca8Ge2 cuboctahedra, faces with six equivalent LiCa12 cuboctahedra, and faces with twelve equivalent CaLi2Ca8Ge2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCaGe2 by Materials Project

LiCaGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.63–2.79 Å. Ca is bonded in a 6-coordinate geometry to nine Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.11–3.40 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li, four equivalent Ca, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.51 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Li, five equivalent Ca, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCa2Ge3 by Materials Project

LiCa2Ge3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.68–2.84 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ca–Ge bond distances ranging from 2.95–3.18 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.16–3.41 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, five Ca, and two Ge atoms. There are one shorter (2.50 Å) and one longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, five Ca, and two Ge atoms. The Ge–Ge bond length is 2.47 Å. In the third Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Ca, and two Ge atoms. The Ge–Ge bond length is 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CaGe by Materials Project

Li2CaGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to four equivalent Ca and four equivalent Ge atoms. All Li–Ca bond lengths are 2.87 Å. All Li–Ge bond lengths are 2.87 Å. Ca is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Ge atoms. All Ca–Ge bond lengths are 3.32 Å. Ge is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCa2Ge by Materials Project

LiCa2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All Li–Ca bond lengths are 3.17 Å. Ca is bonded to four equivalent Li and four equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing CaLi4Ge4 tetrahedra. All Ca–Ge bond lengths are 3.17 Å. Ge is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗