Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “rectangular coordinates”

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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li6V2OF11 by Materials Project

Li6V2OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.74–1.96 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.57 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two F1- atoms. There is one shorter (1.73 Å) and one longer (2.17 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.79–2.14 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.65–2.01 Å. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.69–2.54 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The V–O bond length is 1.57 Å. There are a spread of V–F bond distances ranging from 1.69–1.98 Å. In the second V+3.50+ site, V+3.50+ is bonded in a 2-coordinate geometry to one O2- and five F1- atoms. The V–O bond length is 2.29 Å. There are a spread of V–F bond distances ranging from 1.76–2.37 Å. O2- is bonded in a 1-coordinate geometry to two V+3.50+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V+3.50+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one V+3.50+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and one V+3.50+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V+3.50+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and one V+3.50+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V+3.50+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one V+3.50+ atom. In the eleventh F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ and one V+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNbO3 by Materials Project

LiNbO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.66 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.60 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 2.06–2.34 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 2.06–2.33 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 2.07–2.35 Å. In the seventh 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 2.07–2.33 Å. In the eighth 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 2.03–2.36 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.91–2.15 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Hg2(Te3O8)2 by Materials Project

Hg2Cu3(Te3O8)2 crystallizes in the tetragonal P42_12 space group. The structure is three-dimensional. there are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.42 Å) and two longer (2.68 Å) Hg–O bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.93 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.13 Å) Te–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu+1.33+, one Hg2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.33+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.33+, one Hg2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu5(PO4)2 by Materials Project

LiCu5(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five CuO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. There are ten inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, corners with five CuO4 tetrahedra, and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.49 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.03–2.29 Å. In the third Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share a cornercorner with one CuO4 tetrahedra, corners with three LiO4 tetrahedra, corners with four PO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.36 Å. In the fourth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with three CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.05–2.36 Å. In the fifth Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.53 Å. In the sixth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with three CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with two CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.54 Å. In the seventh Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.05–2.19 Å. In the eighth Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.33 Å. In the ninth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra, corners with three LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.08–2.23 Å. In the tenth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three CuO4 tetrahedra, corners with four PO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 2.10–2.20 Å. There are four 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 LiO4 tetrahedra, corners with five CuO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, and corners with five CuO4 trigonal pyramids. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CuO4 tetrahedra, and corners with five CuO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to three Cu1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu1+, and one P5+ atom. In the ninth O2- site, O2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing OCu3P tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd12Si5Se28 by Materials Project

Nd12Si5Se28 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are eight inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.93–3.24 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.86–3.26 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.93–3.20 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.95–3.48 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.88–3.51 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.94–3.44 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.89–3.54 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.95–3.17 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. All Si–Se bond lengths are 2.30 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–Se bond lengths. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.24 Å) and three longer (2.33 Å) Si–Se bond lengths. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.24 Å) and three longer (2.32 Å) Si–Se bond lengths. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. All Si–Se bond lengths are 2.30 Å. In the sixth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.25 Å) and three longer (2.31 Å) Si–Se bond lengths. In the seventh Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.23 Å) and three longer (2.32 Å) Si–Se bond lengths. In the eighth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–Se bond lengths. In the ninth Si4+ site, Si4+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.49 Å) and three longer (2.61 Å) Si–Se bond lengths. In the tenth Si4+ site, Si4+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.45 Å) and three longer (2.71 Å) Si–Se bond lengths. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Nd3+ and one Si4+ atom to form a mixture of corner and edge-sharing SeNd3Si trigonal pyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Si4+ atom. In the fourth Se2- site, Se2- is bonded to four Nd3+ atoms to form distorted SeNd4 trigonal pyramids that share corners with two SeNd3Si tetrahedra and corners with two equivalent SeNd4 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the ninth Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom. In the tenth Se2- site, Se2- is bonded to three equivalent Nd3+ and one Si4+ atom to form distorted corner-sharing SeNd3Si tetrahedra. In the eleventh Se2- site, Se2- is bonded to three equivalent Nd3+ and one Si4+ atom to form distorted corner-sharing SeNd3Si tetrahedra. In the twelfth Se2- site, Se2- is bonded to three equivalent Nd3+ and one Si4+ atom to form distorted corner-sharing SeNd3Si tetrahedra. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the fourteenth Se2- site, Se2- is bonded in a distorted square co-planar geometry to four Nd3+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Si4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Si4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the twentieth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the twenty-first Se2- site, Se2- is bonded to three equivalent Nd3+ and one Si4+ atom to form corner-sharing SeNd3Si tetrahedra. In the twenty-second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom. In the twenty-third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr12Si5Se28 by Materials Project

Pr12Si5Se28 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are eight inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.89–3.26 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.95–3.22 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.95–3.25 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.96–3.48 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.90–3.47 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.96–3.41 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.91–3.55 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.97–3.18 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.50 Å) and three longer (2.62 Å) Si–Se bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. All Si–Se bond lengths are 2.29 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–Se bond lengths. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.23 Å) and three longer (2.34 Å) Si–Se bond lengths. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.24 Å) and three longer (2.31 Å) Si–Se bond lengths. In the sixth Si4+ site, Si4+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.46 Å) and three longer (2.73 Å) Si–Se bond lengths. In the seventh Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.25 Å) and three longer (2.31 Å) Si–Se bond lengths. In the eighth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.29 Å) and one longer (2.30 Å) Si–Se bond lengths. In the ninth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.23 Å) and three longer (2.32 Å) Si–Se bond lengths. In the tenth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.30 Å) Si–Se bond lengths. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the second Se2- site, Se2- is bonded to three Pr3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SePr3Si trigonal pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Si4+ atom. In the fourth Se2- site, Se2- is bonded to four Pr3+ atoms to form distorted SePr4 trigonal pyramids that share corners with two SePr3Si tetrahedra and corners with two equivalent SePr4 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the ninth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom. In the tenth Se2- site, Se2- is bonded to three equivalent Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the eleventh Se2- site, Se2- is bonded to three equivalent Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the twelfth Se2- site, Se2- is bonded to three equivalent Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the fourteenth Se2- site, Se2- is bonded in a distorted square co-planar geometry to four Pr3+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Si4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Si4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the twentieth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the twenty-first Se2- site, Se2- is bonded to three equivalent Pr3+ and one Si4+ atom to form corner-sharing SePr3Si tetrahedra. In the twenty-second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom. In the twenty-third Se2- site, Se2- is bonded in a distorted single-bond geometry to three equivalent Pr3+ and one Si4+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb8Cl2O11 by Materials Project

Sb8O11Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Sb8O11Cl2 sheet oriented in the (1, 0, 0) direction. there are sixteen inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.26 Å. The Sb–Cl bond length is 3.22 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.36 Å. The Sb–Cl bond length is 3.09 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.25 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.13 Å. The Sb–Cl bond length is 2.80 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.63 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. The Sb–Cl bond length is 3.26 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.28 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.13 Å. The Sb–Cl bond length is 2.82 Å. In the ninth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.31 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.31 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.35 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.97 Å) and two longer (2.01 Å) Sb–O bond length. In the thirteenth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.41 Å. In the fourteenth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.64 Å. The Sb–Cl bond length is 3.05 Å. In the fifteenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.08 Å. The Sb–Cl bond length is 3.00 Å. In the sixteenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.44 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ and one Cl1- atom. The O–Cl bond length is 3.18 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Sb3+ and one O2- atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCdSnS4 by Materials Project

BaCdSnS4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.35 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.36 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cd–S bond distances ranging from 2.51–2.63 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and an edgeedge with one SnS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.50–2.63 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.41–2.44 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share an edgeedge with one CdS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.45 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Cd2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Cd2+, and one Sn4+ atom. In the third S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Sn4+ atom to form distorted corner-sharing SBa2CdSn trigonal pyramids. In the fourth S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SBa2CdSn trigonal pyramids. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Cd2+, and one Sn4+ atom. In the sixth S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SBa2CdSn trigonal pyramids. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Cd2+, and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Cd2+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3(BO3)3 by Materials Project

Li2Mn3(BO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.88–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four equivalent LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.18 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.11 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three equivalent LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.25 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.33+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Mn+2.33+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.33+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZnSi3O8 by Materials Project

Na2ZnSi3O8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.02 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.76 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.98 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Zn2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe3Ni2(PO4)6 by Materials Project

Li5Fe3Ni2(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.57 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.17 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.22 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.27 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.45 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.17 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.07–2.21 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and faces with two FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.10–2.24 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–54°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–51°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Ni2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ni2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Fe3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Ni2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, one Ni2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, one Ni2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ni2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, one Ni2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ni2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4(TmS2)11 by Materials Project

La4(TmS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with three TmS6 octahedra, edges with two equivalent TmS6 octahedra, and edges with four equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Tm–S bond distances ranging from 2.68–2.87 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Tm–S bond distances ranging from 2.64–2.76 Å. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with four TmS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Tm–S bond distances ranging from 2.64–2.78 Å. In the fourth Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, a cornercorner with one TmS7 pentagonal bipyramid, edges with four equivalent TmS6 octahedra, and edges with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Tm–S bond distances ranging from 2.65–2.76 Å. In the fifth Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Tm–S bond distances ranging from 2.64–2.76 Å. In the sixth Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.71 Å) and two longer (2.72 Å) Tm–S bond lengths. There are two inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.06 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.47 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Tm3+ and two equivalent La+2.75+ atoms to form distorted SLa2Tm3 trigonal bipyramids that share corners with two equivalent SLa2Tm3 square pyramids, corners with two equivalent SLa3Tm2 trigonal bipyramids, a cornercorner with one SLaTm3 trigonal pyramid, an edgeedge with one SLa2Tm3 square pyramid, and edges with five SLa2Tm3 trigonal bipyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Tm3+ and one La+2.75+ atom. In the fourth S2- site, S2- is bonded to three Tm3+ and two equivalent La+2.75+ atoms to form distorted SLa2Tm3 square pyramids that share corners with six SLa2Tm3 trigonal bipyramids, corners with two equivalent SLaTm3 trigonal pyramids, edges with four SLa2Tm3 square pyramids, edges with two SLa2Tm3 trigonal bipyramids, and an edgeedge with one SLaTm3 trigonal pyramid. In the fifth S2- site, S2- is bonded to three Tm3+ and two equivalent La+2.75+ atoms to form distorted SLa2Tm3 square pyramids that share corners with two equivalent SLa2Tm3 square pyramids, corners with four SLa3Tm2 trigonal bipyramids, edges with five SLa2Tm3 square pyramids, an edgeedge with one SLa3Tm2 trigonal bipyramid, and edges with two equivalent SLaTm3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Tm3+ and two equivalent La+2.75+ atoms to form distorted SLa2Tm3 square pyramids that share corners with four SLa2Tm3 square pyramids, corners with two equivalent SLa3Tm2 trigonal bipyramids, corners with two equivalent SLaTm3 trigonal pyramids, edges with four SLa2Tm3 square pyramids, and edges with three SLa3Tm2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Tm3+ and three La+2.75+ atoms to form distorted SLa3Tm2 trigonal bipyramids that share corners with six SLa2Tm3 square pyramids, edges with two SLa2Tm3 square pyramids, edges with six SLa2Tm3 trigonal bipyramids, and edges with two equivalent SLaTm3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Tm3+ and one La+2.75+ atom to form distorted SLaTm3 trigonal pyramids that share corners with four SLa2Tm3 square pyramids, corners with two SLa2Tm3 trigonal bipyramids, corners with two equivalent SLaTm3 trigonal pyramids, edges with three SLa2Tm3 square pyramids, and edges with two equivalent SLa3Tm2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Tm3+ atoms. In the eleventh S2- site, S2- is bonded to two equivalent Tm3+ and three La+2.75+ atoms to form distorted SLa3Tm2 trigonal bipyramids that share corners with four SLa2Tm3 square pyramids, corners with two equivalent SLa2Tm3 trigonal bipyramids, a cornercorner with one SLaTm3 trigonal pyramid, edges with three SLa2Tm3 square pyramids, and edges with five SLa2Tm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Si8HO32 by Materials Project

Mg16Si8HO32 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mg–O bond distances ranging from 2.07–2.33 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the fourth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Mg–O bond distances ranging from 2.04–2.25 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Mg–O bond distances ranging from 2.09–2.22 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Mg–O bond distances ranging from 2.07–2.33 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Mg–O bond distances ranging from 2.09–2.25 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mg–O bond distances ranging from 2.09–2.21 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mg–O bond distances ranging from 2.12–2.20 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Mg–O bond distances ranging from 2.07–2.25 Å. In the fifteenth Mg site, Mg is bonded in a 7-coordinate geometry to one H and six O atoms. The Mg–H bond length is 2.03 Å. There are a spread of Mg–O bond distances ranging from 2.04–2.26 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with six MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Mg–O bond distances ranging from 2.07–2.46 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Si–O bond distances ranging from 1.62–1.78 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with two MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. H is bonded in a single-bond geometry to one Mg and two O atoms. There is one shorter (1.02 Å) and one longer (1.73 Å) H–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal pyramidal geometry to three Mg and one Si atom. In the second O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si tetrahedra. In the third O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the fourth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Mg, one Si, and one H atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Mg and one Si atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the seventeenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the eighteenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si tetrahedra. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twentieth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si tetrahedra. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-eighth O site, O is bonded in a 5-coordinate geometry to three Mg, one Si, and one H atom. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6CaI14 by Materials Project

Ba6CaI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.39–3.94 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.47–3.68 Å. Ca2+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (2.96 Å) and four longer (3.16 Å) Ca–I bond lengths. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to four Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a rectangular see-saw-like geometry to four Ba2+ atoms. In the fourth I1- site, I1- is bonded in a water-like geometry to two equivalent Ba2+ atoms. In the fifth I1- site, I1- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn5(BO5)2 by Materials Project

MnZn5(BO5)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four ZnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–62°. There are a spread of Mn–O bond distances ranging from 2.00–2.12 Å. There are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with three ZnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Zn–O bond distances ranging from 1.92–2.28 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with two equivalent MnO6 octahedra, and edges with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Zn–O bond distances ranging from 2.04–2.21 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two ZnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Zn–O bond distances ranging from 1.99–2.24 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent ZnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with seven ZnO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Zn–O bond distances ranging from 2.03–2.30 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–65°. There are a spread of Zn–O bond distances ranging from 2.02–2.19 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second 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. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Zn2+ atoms to form OZn5 square pyramids that share corners with two equivalent OMn2Zn3 square pyramids, corners with three OZn4 tetrahedra, edges with three OZn5 square pyramids, and an edgeedge with one OZn4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Mn4+ and three Zn2+ atoms to form distorted OMn2Zn3 square pyramids that share corners with two equivalent OZn5 square pyramids, corners with three OZn4 tetrahedra, edges with three OZn5 square pyramids, and an edgeedge with one OMn2Zn2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with three OZn5 square pyramids, corners with three OZn4 tetrahedra, and an edgeedge with one OZn5 square pyramid. In the sixth O2- site, O2- is bonded to two equivalent Mn4+ and two Zn2+ atoms to form OMn2Zn2 tetrahedra that share corners with three OZn5 square pyramids, corners with three OZn4 tetrahedra, and an edgeedge with one OMn2Zn3 square pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn4+, two equivalent Zn2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Zn2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn4+, two equivalent Zn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiMn3Cr2(PO4)6 by Materials Project

Li4TiCr2Mn3(PO4)6 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.62 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.59 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.62 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.20 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.09–2.44 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.07–2.36 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.05–2.27 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.36 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.34 Å. There are six 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 TiO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–50°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–60°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–55°. 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 TiO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–57°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr2+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr2+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr2+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr2+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr2+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Cr2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr2+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Cr2+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Cr2+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Cr2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Cr2+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Cr2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Fe4(PO4)6 by Materials Project

Li7Fe4(PO4)6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.39 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the third 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 1.96–2.76 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.30 Å. In the fifth 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 1.97–2.76 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.58 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.35–2.41 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.19 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.10 Å. There are six 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 LiO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is one shorter (1.53 Å) and three longer (1.56 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 LiO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.75+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Fe+2.75+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.75+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2Cr2O8 by Materials Project

LiCr2Mn2O8 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 LiO6 octahedra that share corners with six MnO6 octahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Li–O bond distances ranging from 2.16–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Li–O bond distances ranging from 2.11–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. There are eight inequivalent Cr+5.50+ sites. In the first Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share an edgeedge with one LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.00 Å. In the second Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–1.99 Å. In the third Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the fourth Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. In the fifth Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.86–2.01 Å. In the sixth Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cr–O bond distances ranging from 1.88–2.03 Å. In the seventh Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the eighth Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. There are eight inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. In the seventh Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the eighth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two CrO6 octahedra, edges with three LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+5.50+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr+5.50+ and two Mn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.50+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+5.50+ and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr+5.50+ and two Mn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+5.50+ and one Mn2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+5.50+ and one Mn2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+5.50+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the twenty-first O2- site, O2- is bonded in a see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+5.50+ and one Mn2+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the twenty-fifth O2- site, O2- is bonded to two Li1+, two Cr+5.50+, and one Mn2+ atom to form edge-sharing OLi2MnCr2 square pyramids. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the twenty-eighth O2- site, O2- is bonded to two Li1+, two Cr+5.50+, and one Mn2+ atom to form edge-sharing OLi2MnCr2 square pyramids. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr+5.50+ and two Mn2+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+5.50+ atoms.

36 MATERIALS SCIENCE↗