Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Data Sharing”

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

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

At least 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiClO4 by Materials Project

LiClO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent ClO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.44 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Li and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Li and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScAg4 by Materials Project

ScAg4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sc is bonded to twelve Ag atoms to form ScAg12 cuboctahedra that share corners with twelve AgSc3Ag9 cuboctahedra, edges with eight equivalent ScAg12 cuboctahedra, edges with sixteen AgSc3Ag9 cuboctahedra, faces with two equivalent ScAg12 cuboctahedra, and faces with sixteen AgSc3Ag9 cuboctahedra. There are eight shorter (2.95 Å) and four longer (2.99 Å) Sc–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to three equivalent Sc and nine Ag atoms to form distorted AgSc3Ag9 cuboctahedra that share corners with three equivalent ScAg12 cuboctahedra, corners with nine equivalent AgSc3Ag9 cuboctahedra, edges with four equivalent ScAg12 cuboctahedra, edges with twenty AgSc3Ag9 cuboctahedra, faces with four equivalent ScAg12 cuboctahedra, and faces with fourteen AgSc3Ag9 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.95–2.99 Å. In the second Ag site, Ag is bonded to three equivalent Sc and nine Ag atoms to form distorted AgSc3Ag9 cuboctahedra that share corners with three equivalent ScAg12 cuboctahedra, corners with nine AgSc3Ag9 cuboctahedra, edges with four equivalent ScAg12 cuboctahedra, edges with twenty AgSc3Ag9 cuboctahedra, faces with four equivalent ScAg12 cuboctahedra, and faces with fourteen AgSc3Ag9 cuboctahedra. The Ag–Ag bond length is 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn13Co by Materials Project

CoZn13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Co is bonded to twelve Zn atoms to form CoZn12 cuboctahedra that share corners with two equivalent CoZn12 cuboctahedra and faces with two equivalent ZnZn10Co2 cuboctahedra. There are a spread of Co–Zn bond distances ranging from 2.53–2.62 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Co and ten Zn atoms to form distorted ZnZn10Co2 cuboctahedra that share corners with two equivalent ZnZn10Co2 cuboctahedra and faces with two equivalent CoZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.70–2.78 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.77 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Co and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.69–2.89 Å. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to one Co and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.86 Å. In the fifth Zn site, Zn is bonded in a 1-coordinate geometry to one Co and ten Zn atoms. There are one shorter (2.55 Å) and one longer (2.73 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni4W by Materials Project

Ni4W crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. W is bonded to twelve Ni atoms to form WNi12 cuboctahedra that share corners with twelve NiNi9W3 cuboctahedra, edges with eight equivalent WNi12 cuboctahedra, edges with sixteen NiNi9W3 cuboctahedra, faces with two equivalent WNi12 cuboctahedra, and faces with sixteen NiNi9W3 cuboctahedra. There are eight shorter (2.54 Å) and four longer (2.57 Å) W–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent W and nine Ni atoms to form distorted NiNi9W3 cuboctahedra that share corners with three equivalent WNi12 cuboctahedra, corners with nine NiNi9W3 cuboctahedra, edges with four equivalent WNi12 cuboctahedra, edges with twenty NiNi9W3 cuboctahedra, faces with four equivalent WNi12 cuboctahedra, and faces with fourteen NiNi9W3 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.53–2.57 Å. In the second Ni site, Ni is bonded to three equivalent W and nine Ni atoms to form distorted NiNi9W3 cuboctahedra that share corners with three equivalent WNi12 cuboctahedra, corners with nine equivalent NiNi9W3 cuboctahedra, edges with four equivalent WNi12 cuboctahedra, edges with twenty NiNi9W3 cuboctahedra, faces with four equivalent WNi12 cuboctahedra, and faces with fourteen NiNi9W3 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. In the third Ni site, Ni is bonded to three equivalent W and nine Ni atoms to form distorted NiNi9W3 cuboctahedra that share corners with three equivalent WNi12 cuboctahedra, corners with nine NiNi9W3 cuboctahedra, edges with four equivalent WNi12 cuboctahedra, edges with twenty NiNi9W3 cuboctahedra, faces with four equivalent WNi12 cuboctahedra, and faces with fourteen NiNi9W3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsWCl6 by Materials Project

CsWCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, corners with two equivalent WCl6 octahedra, edges with four equivalent CsCl12 cuboctahedra, edges with two equivalent WCl6 octahedra, and faces with two equivalent WCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cs–Cl bond distances ranging from 3.74–3.87 Å. W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share corners with two equivalent CsCl12 cuboctahedra, edges with two equivalent CsCl12 cuboctahedra, and faces with two equivalent CsCl12 cuboctahedra. All W–Cl bond lengths are 2.35 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one W5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one W5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one W5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAsF7 by Materials Project

CuAsF7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are two shorter (1.87 Å) and four longer (2.18 Å) Cu–F bond lengths. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with four equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.74 Å) and four longer (1.80 Å) As–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WO3 by Materials Project

WO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WO3 by Materials Project

WO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of W–O bond distances ranging from 1.88–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaHO3 by Materials Project

HTaO3 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–46°. There are four shorter (1.95 Å) and two longer (2.11 Å) Ta–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSiO3 by Materials Project

CaSiO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.42–2.70 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There is four shorter (1.81 Å) and two longer (1.82 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing OCa4Si2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiTe3 by Materials Project

BiTe3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Bi5+ is bonded to six Te+1.67- atoms to form edge-sharing BiTe6 octahedra. There are three shorter (3.18 Å) and three longer (3.22 Å) Bi–Te bond lengths. There are three inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are three shorter (3.27 Å) and three longer (3.30 Å) Te–Te bond lengths. In the second Te+1.67- site, Te+1.67- is bonded in a 6-coordinate geometry to three equivalent Bi5+ and three equivalent Te+1.67- atoms. In the third Te+1.67- site, Te+1.67- is bonded to three equivalent Bi5+ and three equivalent Te+1.67- atoms to form distorted edge-sharing TeBi3Te3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmCuSe2 by Materials Project

TmCuSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with six equivalent TmSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. There are three shorter (2.78 Å) and three longer (2.90 Å) Tm–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent TmSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, and edges with three equivalent TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–57°. There are one shorter (2.44 Å) and three longer (2.45 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Tm3+ and three equivalent Cu1+ atoms to form distorted SeTm3Cu3 octahedra that share corners with six equivalent SeTm3Cu trigonal pyramids, edges with six equivalent SeTm3Cu3 octahedra, and edges with three equivalent SeTm3Cu trigonal pyramids. In the second Se2- site, Se2- is bonded to three equivalent Tm3+ and one Cu1+ atom to form distorted SeTm3Cu trigonal pyramids that share corners with six equivalent SeTm3Cu3 octahedra, corners with six equivalent SeTm3Cu trigonal pyramids, and edges with three equivalent SeTm3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 4–73°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn8O16 by Materials Project

LiMn8O16 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is two shorter (1.96 Å) and two longer (2.01 Å) Li–O bond length. There are four inequivalent Mn+3.88+ sites. In the first Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. In the second Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the third Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the fourth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There is one shorter (1.94 Å) and five longer (1.95 Å) Mn–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.88+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.88+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.88+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.88+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNb8O14 by Materials Project

SrNb8O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with four equivalent NbO5 square pyramids, edges with six NbO5 square pyramids, faces with four equivalent NbO6 octahedra, and faces with two equivalent NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.72–3.01 Å. There are three inequivalent Nb+3.25+ sites. In the first Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, edges with two equivalent NbO5 square pyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.98–2.08 Å. In the second Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four equivalent NbO6 octahedra, corners with six equivalent NbO5 square pyramids, an edgeedge with one SrO12 cuboctahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–45°. There are a spread of Nb–O bond distances ranging from 2.10–2.21 Å. In the third Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 2.06–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Sr2+ and two equivalent Nb+3.25+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Nb+3.25+ atoms. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.25+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Sr2+ and three Nb+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Nb+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbAg7S6 by Materials Project

Ag7NbS6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share an edgeedge with one AgS4 trigonal pyramid. There are a spread of Nb–S bond distances ranging from 2.31–2.37 Å. There are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share an edgeedge with one NbS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.79 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–2.77 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.41 Å) and one longer (2.50 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.67 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.66 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.79 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.62–2.85 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Nb5+ and four Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Nb5+ and three Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTaS3 by Materials Project

BaTaS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six equivalent BaS12 cuboctahedra, corners with six equivalent TaS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, and faces with six equivalent TaS6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Ba–S bond distances ranging from 3.47–3.49 Å. Ta4+ is bonded to six S2- atoms to form TaS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent TaS6 octahedra. There are two shorter (2.49 Å) and four longer (2.50 Å) Ta–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ta4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiLa2Ti4O12 by Materials Project

NaLiLa2Ti4O12 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.67 Å) and eight longer (2.87 Å) Na–O bond lengths. Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.00 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with four equivalent LaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.77 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ti–O bond distances ranging from 1.95–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two equivalent La3+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Si2O5 by Materials Project

Li2Si2O5 crystallizes in the orthorhombic Ccc2 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, corners with five equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with five equivalent LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi3Si tetrahedra. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗