Search NASA⌕ Search

SEARCH · Search NASA

Results for “Group 7”

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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ho2Hf2(MoO4)7 by Materials Project

Ho2Hf2(MoO4)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.46 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.05–2.10 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 17–37°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There is two shorter (1.77 Å) and two longer (1.83 Å) Mo–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Hf2(MoO4)7 by Materials Project

Y2Hf2(MoO4)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.47 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.05–2.10 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 17–37°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There is two shorter (1.77 Å) and two longer (1.83 Å) Mo–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Hf2(MoO4)7 by Materials Project

Gd2Hf2(MoO4)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.50 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.06–2.10 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 17–36°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.76 Å) and two longer (1.83 Å) Mo–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Hf2(MoO4)7 by Materials Project

Sm2Hf2(MoO4)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.51 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.05–2.11 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 17–36°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.76 Å) and two longer (1.83 Å) Mo–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Hf2(MoO4)7 by Materials Project

Eu2Hf2(MoO4)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.51 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.06–2.12 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 16–35°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There is two shorter (1.76 Å) and two longer (1.84 Å) Mo–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Eu3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Eu3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9Li3Nd3(BO3)7 by Materials Project

K9Li3Nd3(BO3)7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.07 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.85 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.13 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.10 Å. In the fifth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share an edgeedge with one NdO8 hexagonal bipyramid. There are a spread of K–O bond distances ranging from 2.66–2.76 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.50 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share an edgeedge with one KO6 pentagonal pyramid. There are a spread of Nd–O bond distances ranging from 2.43–2.61 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.82 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, two Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Nd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Li1+, one Nd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, three Li1+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Li1+, one Nd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two Nd3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Nd3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Li1+, one Nd3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Nd3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Li1+, one Nd3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Nd3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5(NbS2)7 by Materials Project

Li5(NbS2)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with four LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. There are a spread of Li–S bond distances ranging from 2.55–2.58 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with four equivalent LiS6 octahedra, and faces with two equivalent NbS6 pentagonal pyramids. There are two shorter (2.56 Å) and four longer (2.57 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with three LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. There are four inequivalent Nb+3.29+ sites. In the first Nb+3.29+ site, Nb+3.29+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with seven LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and faces with two LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are four shorter (2.50 Å) and two longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.29+ site, Nb+3.29+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with seven LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and faces with two LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are four shorter (2.50 Å) and two longer (2.51 Å) Nb–S bond lengths. In the third Nb+3.29+ site, Nb+3.29+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with twelve LiS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are two shorter (2.49 Å) and four longer (2.50 Å) Nb–S bond lengths. In the fourth Nb+3.29+ site, Nb+3.29+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with ten LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are three shorter (2.49 Å) and three longer (2.51 Å) Nb–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with three equivalent SLi3Nb3 pentagonal pyramids, corners with nine SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, edges with four SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the second S2- site, S2- is bonded to three Li1+ and three Nb+3.29+ atoms to form distorted SLi3Nb3 pentagonal pyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with eight SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, edges with eight SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the third S2- site, S2- is bonded to two Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with twelve SLi2Nb3 trigonal bipyramids, edges with three equivalent SLi3Nb3 pentagonal pyramids, edges with two SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the fourth S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent SLi3Nb3 pentagonal pyramids, corners with ten SLi2Nb3 trigonal bipyramids, edges with five SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the fifth S2- site, S2- is bonded to two Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with eleven SLi2Nb3 trigonal bipyramids, edges with three equivalent SLi3Nb3 pentagonal pyramids, edges with two SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the sixth S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with twelve SLi2Nb3 trigonal bipyramids, edges with five SLi2Nb3 trigonal bipyramids, and a faceface with one SLi3Nb3 pentagonal pyramid. In the seventh S2- site, S2- is bonded to two Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent SLi3Nb3 pentagonal pyramids, corners with ten SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, edges with four SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11Fe(WO4)7 by Materials Project

Li11Fe(WO4)7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six 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 1.99–2.49 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 1.95–2.68 Å. In the third 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 1.96–2.61 Å. In the fourth 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 1.96–2.63 Å. In the fifth 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 1.97–2.51 Å. In the sixth 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 2.02–2.51 Å. There are five inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of W–O bond distances ranging from 1.79–1.86 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.81–2.24 Å. In the third W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.81–2.38 Å. In the fourth W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. All W–O bond lengths are 1.81 Å. In the fifth W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.22 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.08 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W6+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one W6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W6+ atom. In the eighth O2- site, O2- is bonded to three Li1+ and one W6+ atom to form distorted OLi3W tetrahedra that share a cornercorner with one OLi3W tetrahedra and an edgeedge with one OLi2FeW3 octahedra. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three W6+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, three W6+, and one Fe3+ atom to form distorted edge-sharing OLi2FeW3 octahedra. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one W6+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded to two Li1+, one W6+, and one Fe3+ atom to form distorted OLi2FeW tetrahedra that share an edgeedge with one OLi2FeW3 octahedra and an edgeedge with one OLi2FeW tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li22(VSn)7 by Materials Project

Li22(VSn)7 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-two inequivalent Li sites. In the first Li site, Li is bonded to four Li and four Sn atoms to form distorted LiLi4Sn4 tetrahedra that share corners with four LiLiV4Sn3 tetrahedra, edges with nine LiLi4Sn4 tetrahedra, and faces with three equivalent LiLi3Sn4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.91 Å) Li–Li bond lengths. There are three shorter (2.82 Å) and one longer (2.87 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to four Li, one V, and three equivalent Sn atoms. There are one shorter (2.79 Å) and three longer (2.88 Å) Li–Li bond lengths. The Li–V bond length is 2.99 Å. All Li–Sn bond lengths are 2.82 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four Li, one V, and three equivalent Sn atoms. There are one shorter (2.79 Å) and three longer (2.88 Å) Li–Li bond lengths. The Li–V bond length is 2.99 Å. All Li–Sn bond lengths are 2.82 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four Li, one V, and three equivalent Sn atoms. There are one shorter (2.84 Å) and three longer (2.89 Å) Li–Li bond lengths. The Li–V bond length is 3.02 Å. All Li–Sn bond lengths are 2.81 Å. In the fifth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.86 Å. In the sixth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.83 Å. In the seventh Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.82 Å. In the eighth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.83 Å. In the ninth Li site, Li is bonded to one Li and four V atoms to form distorted LiLiV4 tetrahedra that share corners with nine LiLiV4 tetrahedra and faces with three equivalent LiLi3V3Sn tetrahedra. The Li–Li bond length is 2.98 Å. There are one shorter (2.84 Å) and three longer (2.88 Å) Li–V bond lengths. In the tenth Li site, Li is bonded to one Li, four V, and three equivalent Sn atoms to form distorted LiLiV4Sn3 tetrahedra that share corners with four LiLi4Sn4 tetrahedra, edges with six equivalent LiLiV4Sn3 tetrahedra, and faces with three equivalent LiLi3V3Sn tetrahedra. The Li–Li bond length is 3.01 Å. There are three shorter (2.88 Å) and one longer (2.90 Å) Li–V bond lengths. All Li–Sn bond lengths are 3.23 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to one Li, one V, and three equivalent Sn atoms. The Li–Li bond length is 2.85 Å. The Li–V bond length is 2.97 Å. All Li–Sn bond lengths are 2.91 Å. In the twelfth Li site, Li is bonded to one Li and four V atoms to form distorted LiLiV4 tetrahedra that share corners with nine LiLiV4 tetrahedra and faces with three equivalent LiLi3V3Sn tetrahedra. The Li–Li bond length is 2.99 Å. There are three shorter (2.88 Å) and one longer (2.89 Å) Li–V bond lengths. In the thirteenth Li site, Li is bonded in a 6-coordinate geometry to six V atoms. There are three shorter (2.80 Å) and three longer (2.84 Å) Li–V bond lengths. In the fourteenth Li site, Li is bonded in a 6-coordinate geometry to six V and three equivalent Sn atoms. All Li–V bond lengths are 2.81 Å. All Li–Sn bond lengths are 3.30 Å. In the fifteenth Li site, Li is bonded in a 11-coordinate geometry to eight Li, three equivalent V, and three equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–V bond lengths are 3.30 Å. All Li–Sn bond lengths are 3.30 Å. In the sixteenth Li site, Li is bonded in a 4-coordinate geometry to eight Li, three equivalent V, and three equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–V bond lengths are 3.32 Å. All Li–Sn bond lengths are 3.29 Å. In the seventeenth Li site, Li is bonded in a 11-coordinate geometry to eight Li and six Sn atoms. All Li–Li bond lengths are 2.82 Å. There are three shorter (3.19 Å) and three longer (3.35 Å) Li–Sn bond lengths. In the eighteenth Li site, Li is bonded in a 11-coordinate geometry to eight Li, three equivalent V, and three equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–V bond lengths are 3.30 Å. All Li–Sn bond lengths are 3.30 Å. In the nineteenth Li site, Li is bonded to three equivalent Li and four Sn atoms to form distorted LiLi3Sn4 tetrahedra that share corners with four LiLi4Sn4 tetrahedra, edges with six equivalent LiLi3Sn4 tetrahedra, and faces with three equivalent LiLi4Sn4 tetrahedra. There are three shorter (2.81 Å) and one longer (2.89 Å) Li–Sn bond lengths. In the twentieth Li site, Li is bonded to three equivalent Li, three equivalent V, and one Sn atom to form distorted LiLi3V3Sn tetrahedra that share corners with four LiLiV4 tetrahedra, edges with six equivalent LiLi3V3Sn tetrahedra, and faces with three equivalent LiLiV4 tetrahedra. All Li–V bond lengths are 2.86 Å. The Li–Sn bond length is 2.85 Å. In the twenty-first Li site, Li is bonded to three equivalent Li, three equivalent V, and one Sn atom to form distorted LiLi3V3Sn tetrahedra that share corners with four LiLiV4 tetrahedra, edges with six equivalent LiLi3V3Sn tetrahedra, and faces with three equivalent LiLiV4 tetrahedra. All Li–V bond lengths are 2.86 Å. The Li–Sn bond length is 2.85 Å. In the twenty-second Li site, Li is bonded to three equivalent Li, three equivalent V, and one Sn atom to form distorted LiLi3V3Sn tetrahedra that share corners with four LiLiV4Sn3 tetrahedra, edges with nine LiLi4Sn4 tetrahedra, and faces with three equivalent LiLiV4Sn3 tetrahedra. All Li–V bond lengths are 2.87 Å. The Li–Sn bond length is 2.83 Å. There are seven inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.76 Å) and three longer (2.87 Å) V–Sn bond lengths. In the second V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.77 Å) and three longer (2.90 Å) V–Sn bond lengths. In the third V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.78 Å) and three longer (2.87 Å) V–Sn bond lengths. In the fourth V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.77 Å) and three longer (2.89 Å) V–Sn bond lengths. In the fifth V site, V is bonded in a distorted body-centered cubic geometry to ten Li and one Sn atom. The V–Sn bond length is 2.86 Å. In the sixth V site, V is bonded in a distorted body-centered cubic geometry to ten Li and one Sn atom. The V–Sn bond length is 2.86 Å. In the seventh V site, V is bonded in a distorted body-centered cubic geometry to ten Li and one Sn atom. The V–Sn bond length is 2.85 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to fourteen Li atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to fourteen Li atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to three equivalent Li and four V atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to three equivalent Li and five V atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to three equivalent Li and five V atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to nine Li and five V atoms. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to ten Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9(In2Co)7 by Materials Project

Zr9(CoIn2)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.98–3.29 Å. In the second Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. In the third Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. In the fourth Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. In the fifth Zr site, Zr is bonded in a cuboctahedral geometry to twelve In atoms. All Zr–In bond lengths are 3.24 Å. In the sixth Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.80 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. In the seventh Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.98–3.29 Å. In the eighth Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.80 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. All Co–In bond lengths are 2.71 Å. In the second Co site, Co is bonded in a body-centered cubic geometry to eight Zr atoms. In the third Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. All Co–In bond lengths are 2.71 Å. In the fourth Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. All Co–In bond lengths are 2.71 Å. In the fifth Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. The Co–Zr bond length is 2.65 Å. All Co–In bond lengths are 2.71 Å. In the sixth Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. The Co–Zr bond length is 2.65 Å. All Co–In bond lengths are 2.71 Å. There are twelve inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–Zr bond length is 3.29 Å. There are one shorter (2.98 Å) and four longer (3.24 Å) In–In bond lengths. In the second In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. There are one shorter (2.98 Å) and three longer (3.24 Å) In–In bond lengths. In the third In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. There are one shorter (3.23 Å) and three longer (3.24 Å) In–In bond lengths. In the fourth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–Co bond length is 2.71 Å. There are one shorter (2.98 Å) and three longer (3.24 Å) In–In bond lengths. In the fifth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. There are one shorter (2.98 Å) and three longer (3.24 Å) In–In bond lengths. In the sixth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–Zr bond length is 3.28 Å. The In–Co bond length is 2.71 Å. There are one shorter (2.98 Å) and three longer (3.24 Å) In–In bond lengths. In the seventh In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–In bond length is 3.24 Å. In the eighth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–Zr bond length is 3.29 Å. The In–Co bond length is 2.71 Å. The In–In bond length is 3.24 Å. In the ninth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–In bond length is 2.98 Å. In the tenth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–In bond length is 3.24 Å. In the eleventh In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–In bond length is 3.24 Å. In the twelfth In site, In is bonded in a tetrahedral geometry to four Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4(CoO2)7 by Materials Project

Li4(CoO2)7 crystallizes in the triclinic P1 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 distorted LiO6 octahedra that share corners with six CoO6 octahedra and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Li–O bond distances ranging from 2.16–2.37 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.19 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.18 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.12 Å. There are seven inequivalent Co+3.43+ sites. In the first Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.92 Å. In the second Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. In the third Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the fourth Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. In the fifth Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. In the sixth Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the seventh Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Co–O bond distances ranging from 1.91–1.94 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.43+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.43+ atoms. In the third O2- site, O2- is bonded to two Li1+ and three Co+3.43+ atoms to form OLi2Co3 trigonal bipyramids that share a cornercorner with one OLi2Co3 trigonal bipyramid, a cornercorner with one OLiCo3 trigonal pyramid, edges with two OLi2Co3 trigonal bipyramids, and edges with two OLiCo3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and three Co+3.43+ atoms to form OLi2Co3 trigonal bipyramids that share corners with four OLi2Co3 trigonal bipyramids, a cornercorner with one OLiCo3 trigonal pyramid, and edges with two OLiCo3 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and three Co+3.43+ atoms to form distorted OLi2Co3 trigonal bipyramids that share a cornercorner with one OLi2Co3 trigonal bipyramid, edges with two OLi2Co3 trigonal bipyramids, and edges with two OLiCo3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+3.43+ atoms to form OLiCo3 trigonal pyramids that share corners with two OLiCo3 trigonal pyramids and edges with three OLi2Co3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to one Li1+ and three Co+3.43+ atoms to form OLiCo3 trigonal pyramids that share corners with two OLi2Co3 trigonal bipyramids, corners with two OLiCo3 trigonal pyramids, and edges with two OLi2Co3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.43+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Co+3.43+ atoms to form OLiCo3 trigonal pyramids that share a cornercorner with one OLi2Co3 trigonal bipyramid, corners with two OLiCo3 trigonal pyramids, and edges with three OLi2Co3 trigonal bipyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.43+ atoms. In the eleventh O2- site, O2- is bonded to two Li1+ and three Co+3.43+ atoms to form OLi2Co3 trigonal bipyramids that share corners with two equivalent OLi2Co3 trigonal bipyramids, a cornercorner with one OLiCo3 trigonal pyramid, edges with two OLi2Co3 trigonal bipyramids, and edges with two OLiCo3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.43+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.43+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.43+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Cr(PO4)7 by Materials Project

Ca8Cr(PO4)7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.65 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.78 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.70 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.65 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.66 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.97 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.06 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the seventh P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9Fe(PO4)7 by Materials Project

Sr9Fe(PO4)7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.69 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.68 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.89 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.88 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.04 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.04 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.08 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.07 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.12 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.08 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the seventh P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Fe3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Fe3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9In(PO4)7 by Materials Project

Sr9In(PO4)7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.16 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.14 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.08 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.08 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.90 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.88 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.68 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.67 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.13 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the seventh P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8(TiS3)7 by Materials Project

Sr8(TiS3)7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.48 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.53 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.96–3.62 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.54 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.52 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.95–3.63 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.54 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.49 Å. There are twenty-one inequivalent Ti+3.71+ sites. In the first Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.42 Å) and three longer (2.53 Å) Ti–S bond lengths. In the second Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.36 Å) and three longer (2.54 Å) Ti–S bond lengths. In the third Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.50 Å) Ti–S bond lengths. In the fourth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.37 Å) and three longer (2.57 Å) Ti–S bond lengths. In the fifth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.44 Å) and three longer (2.48 Å) Ti–S bond lengths. In the sixth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.50 Å) Ti–S bond lengths. In the seventh Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.43 Å) and three longer (2.49 Å) Ti–S bond lengths. In the eighth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.51 Å) Ti–S bond lengths. In the ninth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.46 Å) and three longer (2.48 Å) Ti–S bond lengths. In the tenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.43 Å) and three longer (2.48 Å) Ti–S bond lengths. In the eleventh Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.51 Å) Ti–S bond lengths. In the twelfth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.42 Å) and three longer (2.49 Å) Ti–S bond lengths. In the thirteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.53 Å) Ti–S bond lengths. In the fourteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.52 Å) Ti–S bond lengths. In the fifteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.40 Å) and three longer (2.50 Å) Ti–S bond lengths. In the sixteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.39 Å) and three longer (2.54 Å) Ti–S bond lengths. In the seventeenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.44 Å) and three longer (2.48 Å) Ti–S bond lengths. In the eighteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.41 Å) and three longer (2.54 Å) Ti–S bond lengths. In the nineteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.37 Å) and three longer (2.51 Å) Ti–S bond lengths. In the twentieth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.36 Å) and three longer (2.53 Å) Ti–S bond lengths. In the twenty-first Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.56 Å) Ti–S bond lengths. There are twenty-one inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ti+3.71+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ti+3.71+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ti+3.71+ atoms. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the nineteenth S2- site, S2- is bonded to four Sr2+ and two Ti+3.71+ atoms to form distorted face-sharing SSr4Ti2 octahedra. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ti+3.71+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Osteoporosis Treatments Affect Bone Matrix Maturation in a Rat Model of Induced Cortical Remodeling

ABSTRACT To test how osteoporosis drugs affect bone matrix maturation during cortical bone remodeling, 72 pregnant rats were switched from a 0.4% to a 0.01% calcium diet at parturition for a 23‐day lactation period. At weaning, eight dams were sacrificed to establish baseline values, while the remaining dams were returned to 0.4% calcium and treated with vehicle (saline), sodium fluoride (NaF), zoledronic acid (ZA), or sclerostin antibody (Scl‐Ab) for either 7 or 28 days (eight animals per group per time point). Femora were examined by μCT, dynamic histomorphometry, Fourier transform infrared imaging, and three‐point bending of notched specimens. Cortical porosity decreased in all groups from baseline to day 28. Intracortical mineralizing surface (MS/BS) and mineral apposition rate (MAR), as well as the mineral‐to‐matrix ratio were unaffected by treatment, but intracortical crystallinity was increased in the ZA group at day 10 compared with vehicle. Cortical area increased in all groups over 28 days mainly because of an addition of bone at the endocortical surface. Endocortical MS/BS did not vary among the groups, but endocortical MAR was suppressed in the NaF group at day 2 and elevated in the Scl‐Ab group at day 4 compared with vehicle. Endocortical mineral‐to‐matrix ratio was increased at days 5 and 10 following NaF treatment and endocortical crystallinity was increased at day 5 following ZA treatment compared with vehicle. Fracture toughness did not differ among the groups. Thus, the treatments affected matrix maturation more strongly at the endocortical then intracortical envelope. In this model of induced remodeling, the bone formation phase is synchronized at multiple sites, facilitating study of the effects of drugs or other bone‐targeting agents on matrix maturation independent of their effects on the initiation of remodeling. © 2020 The Authors. JBMR Plus published by Wiley Periodicals, Inc. on behalf of American Society for Bone and Mineral Research.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Steroid responsiveness in alcohol-associated hepatitis is linked to glucocorticoid metabolism, mitochondrial repair, and heat shock proteins

Alcohol-associated hepatitis (AH) is one of the clinical presentations of alcohol-associated liver disease. AH has poor prognosis, and corticosteroids remain the mainstay of drug therapy. However, ~40% of patients do not respond to this treatment, and the mechanisms underlying the altered response to corticosteroids are not understood. The current study aimed to identify changes in hepatic protein expression associated with responsiveness to corticosteroids and prognosis in patients with AH. Patients with AH were enrolled based on the National Institute on Alcohol Abuse and Alcoholism inclusion criteria for acute AH and further confirmed by a diagnostic liver biopsy. Proteomic analysis was conducted on liver samples acquired from patients with AH grouped as nonresponders (AH-NR, n = 7) and responders (AH-R, n = 14) to corticosteroids, and nonalcohol-associated liver disease controls (n = 10). The definition of responders was based on the clinical prognostic model, the Lille Score, where a score < 0.45 classified patients as AH-R and a score > 0.45 as AH-NR. Primary outcomes used to assess steroid response were Lille Score (eg, improved liver function) and survival at 24 weeks. Reduced levels of the glucocorticoid receptor and its transcriptional co-activator, glucocorticoid modulatory element-binding protein 2, were observed in the hepatic proteome of AH-NR versus AH-R. The corticosteroid metabolizing enzyme, 11-beta-hydroxysteroid dehydrogenase 1, was increased in AH-NR versus AH-R along with elevated mitochondrial DNA repair enzymes, while several proteins of the heat shock pathway were reduced. Analysis of differentially expressed proteins in AH-NR who survived 24 weeks relative to AH-NR nonsurvivors revealed several protein expression changes, including increased levels of acute phase proteins, elevated coagulation factors, and reduced mast cell markers. This study identified hepatic proteomic changes that may predict responsiveness to corticosteroids and mortality in patients with AH.

59 BASIC BIOLOGICAL SCIENCES↗