Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “O2”

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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnP2O7 by Materials Project

MnP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 1.94–2.33 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 1.94–2.33 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be3Fe4Si3SO12 by Materials Project

Be3Fe4Si3SO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSO3 tetrahedra and corners with four SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Be–O bond length. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. In the fifth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSO3 tetrahedra and corners with four SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Be–O bond length. In the sixth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. In the third Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. In the fourth Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.44 Å. There are one shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. In the fifth Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. In the sixth Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.44 Å. There are one shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. In the seventh Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.43 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. In the eighth Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSO3 tetrahedra. All Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSO3 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSO3 tetrahedra. All Si–O bond lengths are 1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSO3 tetrahedra. All Si–O bond lengths are 1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSO3 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSO3 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four Fe2+ atoms. In the second S2- site, S2- is bonded in a tetrahedral geometry to four Fe2+ atoms. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SeO4 by Materials Project

Li2SeO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first 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 1.93–2.39 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 1.93–2.41 Å. In the third 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 1.97–2.06 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 2.01–2.69 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.09 Å) Li–O bond lengths. 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 2.01–2.69 Å. In the seventh 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 1.93–2.74 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.09 Å) Li–O bond lengths. In the tenth 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 1.99–2.72 Å. In the eleventh 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 1.94–2.59 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.32 Å. There are six inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the fourth Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the fifth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the sixth Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one O2- atom. The O–O bond length is 1.25 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one Se6+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the twentieth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one Se6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SeO4 by Materials Project

Li2SeO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first 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 1.90–2.45 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.85 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two SeO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.65 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one SeO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the fifth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SeO4 tetrahedra and an edgeedge with one SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.13 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one SeO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.49 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.21 Å. In the ninth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.22 Å. In the tenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.49 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.56 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three SeO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.01–2.27 Å. There are six inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three LiO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. In the third Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. In the fourth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two LiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the fifth Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.74 Å. In the sixth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one O2- atom. The O–O bond length is 1.27 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the seventeenth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Se6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa11Mg3Ga9O34 by Materials Project

SrMg3La11Ga9O34 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.00 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Mg–O bond distances ranging from 1.93–2.05 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with two equivalent MgO5 square pyramids and corners with three equivalent GaO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.91–2.06 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent GaO5 square pyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mg–O bond distances ranging from 1.93–2.10 Å. There are eleven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.41 Å) and two longer (2.46 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.50 Å. In the third La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.48 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.52 Å. In the fifth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.42 Å. In the sixth La3+ site, La3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.84 Å. In the seventh La3+ site, La3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.84 Å. In the eighth La3+ site, La3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.52 Å. In the ninth La3+ site, La3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.52 Å. In the tenth La3+ site, La3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.52 Å. In the eleventh La3+ site, La3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.53 Å. There are nine inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ga–O bond distances ranging from 1.90–2.04 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.07 Å. In the third Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with five MgO5 square pyramids. There are a spread of Ga–O bond distances ranging from 1.83–2.00 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Ga–O bond distances ranging from 1.93–2.05 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.01–2.04 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.01–2.04 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 1.99–2.05 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.01–2.04 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Mg2+, and one La3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3In2O6 by Materials Project

Zn3In2O6 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one InO4 tetrahedra, corners with two ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, and edges with two InO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.93–2.45 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with six ZnO4 tetrahedra, and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Zn–O bond distances ranging from 2.00–2.07 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one InO4 tetrahedra, corners with two ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 tetrahedra, and an edgeedge with one InO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.93–2.38 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with seven ZnO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Zn–O bond distances ranging from 2.00–2.06 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with two equivalent InO4 tetrahedra, corners with four ZnO4 tetrahedra, a cornercorner with one InO5 trigonal bipyramid, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Zn–O bond distances ranging from 2.01–2.05 Å. In the sixth Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 tetrahedra that share corners with three ZnO4 tetrahedra, corners with four InO5 trigonal bipyramids, an edgeedge with one InO5 trigonal bipyramid, and edges with two ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.64 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with seven ZnO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Zn–O bond distances ranging from 1.99–2.07 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with two equivalent InO4 tetrahedra, corners with four ZnO4 tetrahedra, a cornercorner with one InO5 trigonal bipyramid, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Zn–O bond distances ranging from 1.99–2.03 Å. In the ninth Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one InO4 tetrahedra, corners with two ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 tetrahedra, and edges with two InO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.92–2.47 Å. In the tenth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with seven ZnO4 tetrahedra, and corners with two InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Zn–O bond distances ranging from 2.00–2.08 Å. In the eleventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with two equivalent InO4 tetrahedra, corners with four ZnO4 tetrahedra, a cornercorner with one InO5 trigonal bipyramid, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Zn–O bond distances ranging from 2.01–2.04 Å. In the twelfth Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.06 Å. There are eight inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.22–2.26 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.22–2.26 Å. In the third In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with three ZnO4 tetrahedra, corners with six ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 tetrahedra, and an edgeedge with one InO5 trigonal bipyramid. There are a spread of In–O bond distances ranging from 2.04–2.32 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six InO6 octahedra. There are three shorter (2.23 Å) and three longer (2.24 Å) In–O bond lengths. In the fifth In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with five ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, an edgeedge with one InO5 trigonal bipyramid, and edges with two ZnO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.06–2.33 Å. In the sixth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.22–2.26 Å. In the seventh In3+ site, In3+ is bonded to four O2- atoms to form distorted InO4 tetrahedra that share corners with three InO6 octahedra, corners with six ZnO4 tetrahedra, and corners with three ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of In–O bond distances ranging from 2.08–2.12 Å. In the eighth In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with five ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, and edges with three ZnO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.04–2.45 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZnIn3 tetrahedra and a cornercorner with one OZn2In2 trigonal pyramid. In the second O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form distorted OZn2In2 trigonal pyramids that share corners with eight OZn3In tetrahedra, corners with two equivalent OZn2In2 trigonal pyramids, and an edgeedge with one OZn2In2 tetrahedra. In the third O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZn3In tetrahedra and edges with three OZnIn3 tetrahedra. In the fourth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the fifth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form distorted OZn3In tetrahedra that share corners with six OZn3In tetrahedra and corners with four OZn2In2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the eighth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zn2+ and one In3+ atom. In the tenth O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form distorted OZn2In2 tetrahedra that share corners with six OZn3In tetrahedra, corners with four OZn2In2 trigonal pyramids, and an edgeedge with one OZn2In2 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with eleven OZn3In tetrahedra and a cornercorner with one OZn2In2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZn3In tetrahedra and edges with three OZnIn3 tetrahedra. In the fourteenth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZnIn3 tetrahedra and a cornercorner with one OZn2In2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form distorted OZn2In2 tetrahedra that share corners with four OZn3In tetrahedra, an edgeedge with one OZn2In2 tetrahedra, and edges with two OZn2In2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form distorted OZn2In2 trigonal pyramids that share corners with eight OZn3In tetrahedra, corners with two equivalent OZn2In2 trigonal pyramids, and an edgeedge with one OZn2In2 tetrahedra. In the seventeenth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the eighteenth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the nineteenth O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one In3+ atom. In the twenty-first O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZn3In tetrahedra and corners with two OZn2In2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one In3+ atom. In the twenty-fourth O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with eleven OZn3In tetrahedra and a cornercorner with one OZn2In2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb8O13 by Materials Project

Tb8O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Tb+3.25+ sites. In the first Tb+3.25+ site, Tb+3.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.41 Å. In the second Tb+3.25+ site, Tb+3.25+ is bonded to six O2- atoms to form distorted TbO6 pentagonal pyramids that share corners with two TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, an edgeedge with one TbO6 octahedra, and edges with three TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Tb–O bond distances ranging from 2.21–2.41 Å. In the third Tb+3.25+ site, Tb+3.25+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two TbO7 pentagonal bipyramids, edges with two TbO6 octahedra, edges with two TbO7 pentagonal bipyramids, and edges with two TbO6 pentagonal pyramids. There are a spread of Tb–O bond distances ranging from 2.23–2.54 Å. In the fourth Tb+3.25+ site, Tb+3.25+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two TbO7 pentagonal bipyramids, edges with three TbO6 octahedra, edges with three TbO7 pentagonal bipyramids, and edges with two TbO6 pentagonal pyramids. There are a spread of Tb–O bond distances ranging from 2.29–2.55 Å. In the fifth Tb+3.25+ site, Tb+3.25+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share corners with two TbO6 octahedra, corners with two TbO7 pentagonal bipyramids, corners with two TbO6 pentagonal pyramids, an edgeedge with one TbO6 octahedra, and edges with three TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Tb–O bond distances ranging from 2.23–2.39 Å. In the sixth Tb+3.25+ site, Tb+3.25+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.48 Å. In the seventh Tb+3.25+ site, Tb+3.25+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, an edgeedge with one TbO6 octahedra, edges with three TbO7 pentagonal bipyramids, and an edgeedge with one TbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Tb–O bond distances ranging from 2.27–2.47 Å. In the eighth Tb+3.25+ site, Tb+3.25+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two TbO6 pentagonal pyramids, edges with two TbO6 octahedra, and edges with four TbO7 pentagonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.24–2.48 Å. In the ninth Tb+3.25+ site, Tb+3.25+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share corners with two TbO6 octahedra, corners with two TbO6 pentagonal pyramids, and edges with four TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Tb–O bond distances ranging from 2.22–2.40 Å. In the tenth Tb+3.25+ site, Tb+3.25+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share corners with two TbO6 octahedra, an edgeedge with one TbO6 octahedra, edges with four TbO7 pentagonal bipyramids, and an edgeedge with one TbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Tb–O bond distances ranging from 2.23–2.37 Å. In the eleventh Tb+3.25+ site, Tb+3.25+ is bonded to six O2- atoms to form distorted TbO6 pentagonal pyramids that share corners with two TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, edges with two TbO6 octahedra, and edges with four TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Tb–O bond distances ranging from 2.24–2.43 Å. In the twelfth Tb+3.25+ site, Tb+3.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.20–2.50 Å. In the thirteenth Tb+3.25+ site, Tb+3.25+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.60 Å. In the fourteenth Tb+3.25+ site, Tb+3.25+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share corners with two TbO6 octahedra, corners with two TbO7 pentagonal bipyramids, edges with two TbO7 pentagonal bipyramids, and edges with two TbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Tb–O bond distances ranging from 2.26–2.36 Å. In the fifteenth Tb+3.25+ site, Tb+3.25+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two TbO7 pentagonal bipyramids, edges with three TbO6 octahedra, edges with two TbO7 pentagonal bipyramids, and an edgeedge with one TbO6 pentagonal pyramid. There are a spread of Tb–O bond distances ranging from 2.27–2.47 Å. In the sixteenth Tb+3.25+ site, Tb+3.25+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, edges with two TbO6 octahedra, edges with four TbO7 pentagonal bipyramids, and an edgeedge with one TbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Tb–O bond distances ranging from 2.24–2.49 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twenty-first O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y10U4O27 by Materials Project

U4Y10O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.06–2.27 Å. In the second U6+ site, U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.10–2.42 Å. In the third U6+ site, U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.12–2.37 Å. In the fourth U6+ site, U6+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.08–2.59 Å. There are ten inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.42 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the third Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.72 Å. In the fourth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.63 Å. In the fifth Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. In the sixth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.43 Å. In the seventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.46 Å. In the eighth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.63 Å. In the ninth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.46 Å. In the tenth Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 hexagonal pyramids. There are a spread of Y–O bond distances ranging from 2.27–2.38 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with fifteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the second O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one U6+ and three Y3+ atoms. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with sixteen OY2U2 tetrahedra and edges with five OY3U tetrahedra. In the fifth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with thirteen OY2U2 tetrahedra and edges with three OY4 tetrahedra. In the sixth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form OY2U2 tetrahedra that share corners with thirteen OY3U tetrahedra and edges with three OY2U2 tetrahedra. In the seventh O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3U tetrahedra. In the eighth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the ninth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form OY2U2 tetrahedra that share corners with ten OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the tenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the eleventh O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the twelfth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OY2U2 tetrahedra. In the fourteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with thirteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the sixteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the seventeenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with fourteen OY4 tetrahedra and edges with four OY3U tetrahedra. In the eighteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3U tetrahedra. In the nineteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the twentieth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form OY3U tetrahedra that share corners with fourteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the twenty-first O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two U6+ and two Y3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one U6+ and three Y3+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3U tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiP2O7 by Materials Project

NiP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ni–O bond distances ranging from 2.01–2.18 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ni–O bond distances ranging from 1.94–2.08 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ni–O bond distances ranging from 1.94–2.11 Å. In the fourth Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ni–O bond distances ranging from 1.96–2.11 Å. There are eight 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 a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of P–O bond distances ranging from 1.51–1.63 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 a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–46°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in an L-shaped geometry to one Ni4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in an L-shaped geometry to one Ni4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTa2Ga2(CuO4)3 by Materials Project

CaTa2Ga2(CuO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with four TaO6 octahedra and faces with four GaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.53–2.77 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with four TaO6 octahedra and faces with four GaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.67 Å. There are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.98 Å) and four longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five GaO6 octahedra, and faces with two CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Ta–O bond distances ranging from 1.96–2.07 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four GaO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ta–O bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six GaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six GaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six GaO6 octahedra and faces with two CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ta–O bond distances ranging from 1.99–2.01 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.99 Å) and one longer (2.00 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.03 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.99 Å) and two longer (2.00 Å) Cu–O bond length. In the fourth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.99 Å. In the fifth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.00 Å. In the sixth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.03 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six TaO6 octahedra and faces with two CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ga–O bond lengths. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ga–O bond lengths. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four GaO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Ga–O bond distances ranging from 2.01–2.05 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with five TaO6 octahedra, and faces with two CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ga–O bond distances ranging from 1.96–2.06 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ga–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two Ta5+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ta5+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Cu2+, and two Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Cu2+, and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ta5+, one Cu2+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(FeO2)2 by Materials Project

MnFe2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mn–O bond distances ranging from 2.06–2.09 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four MnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.19 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mn–O bond distances ranging from 2.05–2.08 Å. In the fourth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Mn–O bond distances ranging from 2.05–2.09 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.01–2.24 Å. In the sixth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mn–O bond distances ranging from 2.03–2.07 Å. In the seventh Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.25 Å. In the eighth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with eleven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Mn–O bond distances ranging from 2.06–2.10 Å. In the ninth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.01–2.18 Å. In the tenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with eleven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Mn–O bond distances ranging from 2.07–2.10 Å. There are twenty inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three MnO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three MnO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three MnO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.11 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three MnO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Fe–O bond distances ranging from 1.92–1.99 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three MnO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three MnO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.09 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five MnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five MnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.10 Å. In the twentieth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five MnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mn2+ and two Fe3+ atoms to form distorted OMn2Fe2 tetrahedra that share corners with four OMnFe3 tetrahedra, corners with five OMnFe3 trigonal pyramids, and an edgeedge with one OMn2Fe2 trigonal pyramid. In the second O2- site, O2- is bonded to two Mn2+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMn2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded to two Mn2+ and two Fe3+ atoms to form distorted OMn2Fe2 trigonal pyramids that share corners with two equivalent OMnFe3 tetrahedra and corners with three OFe4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share corners with two OMnFe3 tetrahedra, corners with four OMn2Fe2 trigonal pyramids, an edgeedge with one OMn2Fe2 tetrahedra, and an edgeedge with one OMnFe3 trigonal pyramid. In the seventh O2- site, O2- is bonded to two Mn2+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMn2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn2+ and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn2+ and three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn2+ and three Fe3+ atoms. In the twelfth O2- site, O2- is bonded to one Mn2+ and three Fe3+ atoms to form distorted OMnFe3 trigonal pyramids that share corners with three OMnFe3 tetrahedra, corners with four OMn2Fe2 trigonal pyramids, an edgeedge with one OMn2Fe2 tetrahedra, and an edgeedge with one OFe4 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to two Mn2+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMn2Fe2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fifteenth O2- site, O2- is bonded to one Mn2+ and three Fe3+ atoms to form distorted corner-sharing OMnFe3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn2+ and three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn2+ and two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded to two Mn2+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMn2Fe2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rec

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2CoO4 by Materials Project

CoGa2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five GaO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five GaO6 octahedra. There are a spread of Co–O bond distances ranging from 2.07–2.12 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six GaO4 tetrahedra, edges with two CoO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.13 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with four GaO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five GaO6 octahedra. There are a spread of Co–O bond distances ranging from 2.07–2.13 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with six GaO6 octahedra. There are three shorter (2.07 Å) and three longer (2.11 Å) Co–O bond lengths. In the fifth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Co–O bond distances ranging from 1.98–2.01 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.11 Å. In the seventh Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Co–O bond distances ranging from 1.97–1.99 Å. In the eighth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Co–O bond distances ranging from 1.98–2.00 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Ga–O bond distances ranging from 1.91–1.97 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five GaO4 tetrahedra, edges with three CoO6 octahedra, and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six CoO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Ga–O bond distances ranging from 1.88–1.95 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, edges with two CoO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.07 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with four GaO4 tetrahedra, edges with three CoO6 octahedra, and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.05 Å. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Ga–O bond distances ranging from 1.89–1.97 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three CoO4 tetrahedra, corners with three GaO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.08 Å. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six CoO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Ga–O bond distances ranging from 1.87–1.91 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, edges with two CoO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.09 Å. In the tenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.91 Å) and one longer (1.97 Å) Ga–O bond length. In the eleventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three CoO4 tetrahedra, corners with three GaO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.08 Å. In the twelfth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, edges with two CoO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 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 four Ga3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+ and three Ga3+ atoms. In the third O2- site, O2- is bonded to one Co2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa3Co trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+ and three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co2+ and two equivalent Ga3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+ and three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+ and three Ga3+ atoms. In the tenth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+ and three Ga3+ atoms. In the thirteenth O2- site, O2- is bonded to one Co2+ and three Ga3+ atoms to form distorted OGa3Co trigonal pyramids that share corners with three OGa4 trigonal pyramids and edges with three OGa3Co trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Co2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa3Co trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Co2+ and three Ga3+ atoms to form distorted corner-sharing OGa3Co trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+ and two equivalent Ga3+ atoms. In the nineteenth O2- site, O2- is bonded to one Co2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa3Co trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Co2+ and three Ga3+ atoms to form distorted OGa3Co trigonal pyramids that share corners with three OGa4 trigonal pyramids and edges with three OGa3Co trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co2+ and three Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+ and two Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+ and two equivalent Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co2+ and three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be3Fe4Si3SeO12 by Materials Project

Be3Fe4Si3SeO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSeO3 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSeO3 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSeO3 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSeO3 tetrahedra and corners with four SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Be–O bond length. In the fifth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSeO3 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the sixth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSeO3 tetrahedra and corners with four SiO4 tetrahedra. All Be–O bond lengths are 1.64 Å. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.54 Å. There are one shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.55 Å. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the third Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.55 Å. There are one shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. In the fourth Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.55 Å. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the fifth Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.55 Å. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the sixth Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.54 Å. There are one shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. In the seventh Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.54 Å. There are one shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. In the eighth Fe2+ site, Fe2+ is bonded to one Se2- and three O2- atoms to form distorted FeSeO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSeO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–Se bond length is 2.55 Å. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSeO3 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSeO3 tetrahedra. All Si–O bond lengths are 1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSeO3 tetrahedra. All Si–O bond lengths are 1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSeO3 tetrahedra. All Si–O bond lengths are 1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSeO3 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSeO3 tetrahedra. All Si–O bond lengths are 1.65 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to four Fe2+ atoms. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to four Fe2+ atoms. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be3Fe4Si3TeO12 by Materials Project

Be3Fe4Si3TeO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. All Be–O bond lengths are 1.65 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. In the fifth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the sixth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.73 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.71 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the third Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. In the fourth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.71 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the fifth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. In the sixth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are one shorter (2.04 Å) and two longer (2.07 Å) Fe–O bond lengths. In the seventh Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.71 Å. There are one shorter (2.03 Å) and two longer (2.08 Å) Fe–O bond lengths. In the eighth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are one shorter (2.03 Å) and two longer (2.07 Å) Fe–O bond lengths. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a tetrahedral geometry to four Fe2+ atoms. In the second Te2- site, Te2- is bonded in a tetrahedral geometry to four Fe2+ atoms. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6HfH8S5O24 by Materials Project

Na6HfH8S5O24 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with six SO4 tetrahedra, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 64–71°. There are a spread of Na–O bond distances ranging from 2.30–2.46 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.97 Å. In the third 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 2.32–2.87 Å. In the fourth 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 2.37–2.91 Å. In the fifth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with three SO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with two SO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Na–O bond distances ranging from 2.43–2.68 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, corners with three SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–71°. There are a spread of Na–O bond distances ranging from 2.38–2.70 Å. Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.10–2.32 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two NaO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two NaO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Hf4+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Hf4+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Hf4+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one H1+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Hf4+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Hf4+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a water-like geometry to one Na1+, one Hf4+, and two H1+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca12Al11Si3Cl5O32 by Materials Project

Ca12Al11Si3O32Cl5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with four AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.64 Å. The Ca–Cl bond length is 2.77 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with four CaClO6 pentagonal bipyramids, and edges with three AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.51 Å. The Ca–Cl bond length is 2.81 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.62 Å. The Ca–Cl bond length is 2.76 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with four CaClO6 pentagonal bipyramids, and edges with three AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.54 Å. The Ca–Cl bond length is 2.82 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, and edges with three AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.53 Å. The Ca–Cl bond length is 2.81 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.57 Å. The Ca–Cl bond length is 2.76 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.56 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. The Ca–Cl bond length is 2.76 Å. In the ninth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with four AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. The Ca–Cl bond length is 2.76 Å. In the tenth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.55 Å. The Ca–Cl bond length is 2.75 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, and edges with three AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.64 Å. The Ca–Cl bond length is 2.80 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.50 Å. There are eleven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with three CaClO6 pentagonal bipyramids. There is one shorter (1.75 Å) and three longer (1.79 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with three CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with three CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four CaClO6 pentagonal bipyramids, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.78 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There is three shorter (1.75 Å) and one longer (1.80 Å) Al–O bond length. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four CaClO6 pentagonal bipyramids, corners with four AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. All Al–O bond lengths are 1.77 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with three CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There is one shorter (1.61 Å) and three longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted corner-sharing OCa2Al2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share a cornercorner with one OCa3Al tetrahedra and corners with four OCa2Al2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two OCa3Al tetrahedra and a cornercorner with one OCa2Al2 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share a cornercorner with one OCa3Al tetrahedra, corners with two OCa2Al2 trigonal pyramids, and an edgeedge with one OCa2Al2 trigonal pyramid

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMgV5(H8O11)2 by Materials Project

RbMgV5(H8O11)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.10 Å. Mg2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.94–2.12 Å. There are five inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–2.06 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.04 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.33 Å. In the fourth V5+ site, V5+ is bonded to one H1+ and four O2- atoms to form distorted corner-sharing VHO4 trigonal bipyramids. The V–H bond length is 1.69 Å. There are a spread of V–O bond distances ranging from 1.79–1.96 Å. In the fifth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.78–2.29 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one V5+ atom. In the sixteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.50 Å) H–O bond length. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one O2- atom. The O–O bond length is 1.50 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and three H1+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one O2- atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mg2+, and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaYH8(CO3)4 by Materials Project

NaYC4H6O11H2O crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of four water molecules and one NaYC4H6O11 framework. In the NaYC4H6O11 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.48–2.65 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.54 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.52 Å. There are eight inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fifth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the sixth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the seventh C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the eighth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Y3+, and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Na1+, one Y3+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Y3+, and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Y3+, and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Y3+, and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C3+ atom. In the seventeenth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Y3+, and one C3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C3+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C3+ atom. In the twenty-second O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗