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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiGa5O8 by Materials Project

LiGa5O8 is Spinel-like structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent GaO4 tetrahedra and edges with six equivalent GaO6 octahedra. All Li–O bond lengths are 2.10 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.06 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is three shorter (1.88 Å) and one longer (1.92 Å) Ga–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5GaO4 by Materials Project

Li5GaO4 crystallizes in the tetragonal P4_22_12 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.07 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve LiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and edges with two equivalent GaO4 tetrahedra. All Li–O bond lengths are 2.00 Å. In the third Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with three LiO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with four LiO4 tetrahedra. All Ga–O bond lengths are 1.89 Å. O2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5GaO4 by Materials Project

Li5GaO4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent GaO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one GaO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with four LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one GaO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with four LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one GaO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent GaO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one GaO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four equivalent GaO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Ga–O bond distances ranging from 1.86–1.90 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OLi5Ga octahedra. The corner-sharing octahedra tilt angles range from 51–60°. In the second O2- site, O2- is bonded to five Li1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OLi5Ga octahedra. The corner-sharing octahedra tilt angles range from 56–62°. In the third O2- site, O2- is bonded to five Li1+ and one Ga3+ atom to form a mixture of edge and corner-sharing OLi5Ga octahedra. The corner-sharing octahedra tilt angles range from 51–62°. In the fourth O2- site, O2- is bonded to five Li1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OLi5Ga octahedra. The corner-sharing octahedra tilt angles range from 51–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGa5O8 by Materials Project

LiGa5O8 is Spinel-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six GaO4 tetrahedra and edges with six GaO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six GaO4 tetrahedra and edges with six GaO6 octahedra. There are four shorter (2.07 Å) and two longer (2.12 Å) Li–O bond lengths. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Ga–O bond distances ranging from 1.88–1.93 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two LiO6 octahedra, and edges with four GaO6 octahedra. There are four shorter (2.00 Å) and two longer (2.02 Å) Ga–O bond lengths. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.09 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two LiO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.09 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Ga–O bond distances ranging from 1.88–1.93 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ga3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ga3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5GaO2 by Materials Project

Li5GaO2 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a distorted bent 120 degrees geometry to one Ga and two equivalent O atoms. The Li–Ga bond length is 2.62 Å. There is one shorter (1.89 Å) and one longer (1.95 Å) Li–O bond length. In the second Li site, Li is bonded in a linear geometry to two equivalent O atoms. Both Li–O bond lengths are 1.87 Å. In the third Li site, Li is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both Li–O bond lengths are 1.86 Å. In the fourth Li site, Li is bonded in a distorted bent 150 degrees geometry to three equivalent Ga and two equivalent O atoms. There are one shorter (2.76 Å) and two longer (3.19 Å) Li–Ga bond lengths. Both Li–O bond lengths are 2.04 Å. Ga is bonded in a 7-coordinate geometry to five Li and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.36 Å. O is bonded to five Li atoms to form corner-sharing OLi5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGaO2 by Materials Project

LiGaO2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with eight equivalent GaO4 tetrahedra. There are one shorter (2.00 Å) and three longer (2.02 Å) Li–O bond lengths. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5GaO4 by Materials Project

Li5GaO4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with four LiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ga3+ atom. In the third O2- site, O2- is bonded to five Li1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OLi5Ga octahedra. In the fourth O2- site, O2- is bonded to five Li1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OLi5Ga pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–52°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGaO2 by Materials Project

LiGaO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent GaO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Li–O bond lengths are 2.17 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Ga–O bond lengths are 2.03 Å. O2- is bonded to three equivalent Li1+ and three equivalent Ga3+ atoms to form a mixture of corner and edge-sharing OLi3Ga3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGaO10 by Materials Project

LiGaO8O2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of eight hydrogen peroxide molecules and two LiGaO8 sheets oriented in the (0, 0, 1) direction. In each LiGaO8 sheet, there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.55 Å. In the second Li site, Li is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.90–1.97 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.71–2.10 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.40 Å) and one longer (1.53 Å) O–O bond length. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a 1-coordinate geometry to one Li and one O atom. The O–O bond length is 1.31 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ga, and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.53 Å) O–O bond length. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Ga, and one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.32 Å. In the ninth O site, O is bonded in a water-like geometry to two O atoms. In the tenth O site, O is bonded in a water-like geometry to one Ga and one O atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ga and one O atom. The O–O bond length is 1.27 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Ga atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Li and one O atom. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Li, one Ga, and one O atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one O atom. In the sixteenth O site, O is bonded in a water-like geometry to one Ga and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGaO2 by Materials Project

LiGaO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.12 Å) Li–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO6 octahedra, edges with four equivalent GaO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.12 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Ga3+ atoms to form a mixture of edge and corner-sharing OLi4Ga2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Ga3+ atoms to form OLi2Ga4 octahedra that share corners with six equivalent OLi2Ga4 octahedra and edges with twelve OLi4Ga2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗