Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Cr-Li-O-Si”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiCr(SiO3)2 by Materials Project

LiCrSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.51 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.10 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLiCr2Si trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr(SiO3)2 by Materials Project

LiCrSi2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.36 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.10 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Si4+ atom to form distorted corner-sharing OLiCr2Si trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CrSiO5 by Materials Project

Li3CrSiO5 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two equivalent CrO6 octahedra, corners with two equivalent SiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent SiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Li–O bond distances ranging from 1.97–2.34 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent SiO6 octahedra, corners with three LiO6 octahedra, edges with two equivalent SiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Li–O bond distances ranging from 2.00–2.35 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one SiO6 octahedra, corners with two equivalent CrO6 octahedra, corners with three LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with three equivalent SiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Li–O bond distances ranging from 2.00–2.13 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one SiO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three equivalent SiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one SiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Si–O bond distances ranging from 1.74–1.95 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Cr3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi4CrSi octahedra. The corner-sharing octahedra tilt angles range from 6–15°. In the second O2- site, O2- is bonded to four Li1+, one Cr3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi4CrSi octahedra. The corner-sharing octahedra tilt angles range from 4–12°. In the third O2- site, O2- is bonded to three Li1+, one Cr3+, and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing OLi3CrSi2 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the fourth O2- site, O2- is bonded to four Li1+, one Cr3+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi4CrSi octahedra. The corner-sharing octahedra tilt angles range from 4–9°. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Cr3+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi3Cr2Si octahedra. The corner-sharing octahedra tilt angles range from 2–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CrSiO4 by Materials Project

Li2CrSiO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CrO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CrO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. Cr2+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 2.01–2.13 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CrO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr2+, and one Si4+ atom. In the second O2- site, O2- is bonded to two Li1+, one Cr2+, and one Si4+ atom to form a mixture of corner and edge-sharing OLi2CrSi trigonal pyramids. In the third O2- site, O2- is bonded to two Li1+, one Cr2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLi2CrSi trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Cr2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLi2CrSi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCrSiO4 by Materials Project

LiCrSiO4 is Spinel-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Cr–O bond distances ranging from 2.00–2.09 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cr3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cr3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CrSiO5 by Materials Project

Li3CrSiO5 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent CrO6 octahedra, corners with three equivalent SiO6 octahedra, edges with two equivalent SiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.04–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent SiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.05–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four equivalent SiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Li–O bond distances ranging from 2.06–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one SiO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three equivalent CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with three equivalent SiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with three equivalent SiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one SiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Si–O bond distances ranging from 1.81–1.87 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Cr3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi4CrSi octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to four Li1+, one Cr3+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi4CrSi octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Si4+ atoms to form OLi4Si2 octahedra that share corners with six OLi3Cr2Si octahedra and edges with twelve OLi4CrSi octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Cr3+, and one Si4+ atom to form OLi3Cr2Si octahedra that share corners with six OLi3Cr2Si octahedra and edges with twelve OLi4CrSi octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Cr3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi3Cr2Si octahedra. The corner-sharing octahedra tilt angles range from 3–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr(SiO3)2 by Materials Project

LiCrSi2O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.83 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.57 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five SiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.12 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.04 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cr3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Cr3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr(Si2O5)3 by Materials Project

Li2Cr(Si2O5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.44 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.88–2.11 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr(Si2O5)3 by Materials Project

Li2Cr(Si2O5)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.95 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra. There is four shorter (1.93 Å) and two longer (1.96 Å) Cr–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr4+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr(Si2O5)3 by Materials Project

Li2Cr(Si2O5)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.44 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.94–1.97 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.94–1.98 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.59–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.59–1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Cr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Cr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Cr4+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Cr4+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr(Si2O5)3 by Materials Project

Li2Cr(Si2O5)3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.22 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.95 Å) Cr–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is three shorter (1.62 Å) and one longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr2Si2O7 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CrSi2O7 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CrSiO4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr(Si2O5)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr4Si4O13 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr(SiO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr(SiO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗