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DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Si2O5 ribbons oriented in the (0, 1, 0) direction and one Si13O25 sheet oriented in the (0, 0, 1) direction. In each Si2O5 ribbon, there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.56–1.61 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the Si13O25 sheet, there are twenty-six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fourth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.62 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.62 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the thirteenth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the fifteenth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.62 Å. In the seventeenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.61 Å) and one longer (1.62 Å) Si–O bond length. In the eighteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.61 Å) and one longer (1.62 Å) Si–O bond length. In the nineteenth Si4+ site, Si4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.53–1.63 Å. In the twentieth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. In the twenty-first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the twenty-second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.62 Å) Si–O bond length. In the twenty-third Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the twenty-fourth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the twenty-fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.62 Å) Si–O bond length. In the twenty-sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.62 Å. There are fifty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-third O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-second O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-fifth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-sixth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fiftieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Al12O25 by Materials Project

Sr7Al12O25 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.00 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.01 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.74 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are one shorter (2.12 Å) and three longer (2.54 Å) Sr–O bond lengths. In the fifth Sr2+ site, Sr2+ is bonded to four O2- atoms to form distorted SrO4 trigonal pyramids that share corners with three equivalent AlO4 tetrahedra and corners with three equivalent AlO4 trigonal pyramids. There are one shorter (2.12 Å) and three longer (2.54 Å) Sr–O bond lengths. In the sixth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.75 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.01 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.75 Å. In the ninth Sr2+ site, Sr2+ is bonded to four O2- atoms to form distorted SrO4 trigonal pyramids that share corners with three equivalent AlO4 tetrahedra and corners with three equivalent AlO4 trigonal pyramids. There are one shorter (2.12 Å) and three longer (2.53 Å) Sr–O bond lengths. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra, a cornercorner with one SrO4 trigonal pyramid, and corners with two equivalent AlO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share corners with four AlO4 tetrahedra and a cornercorner with one SrO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share corners with four AlO4 tetrahedra and a cornercorner with one SrO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra, a cornercorner with one SrO4 trigonal pyramid, and corners with two equivalent AlO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Sr2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Sr2+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Sr2+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Sr2+ and two Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Sr2+ and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one Sr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPr2Ti2ZnO9 by Materials Project

CaPr2Ti2ZnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.84 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.83 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. There are eight inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.82 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.79 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.77 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.76 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.78 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.77 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.78 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.79 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two ZnO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–39°. There are a spread of Ti–O bond distances ranging from 1.88–2.34 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two ZnO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. There are a spread of Ti–O bond distances ranging from 1.88–2.34 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–36°. There are a spread of Ti–O bond distances ranging from 1.88–2.25 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–31°. There are a spread of Ti–O bond distances ranging from 1.93–2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of Ti–O bond distances ranging from 1.88–2.25 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Zn–O bond distances ranging from 2.12–2.14 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of Zn–O bond distances ranging from 2.11–2.18 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Zn–O bond distances ranging from 2.10–2.19 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–39°. There are a spread of Zn–O bond distances ranging from 2.10–2.23 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Pr3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing OPr2TiZn tetrahedra. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Pr3+, one Ti4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Pr3+, one Ti4+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, one Ti4+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti4+, and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, one Pr3+, and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, one Pr3+, and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Pr3+, and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti4+, and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Pr3+, and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, one Ti4+, and one Zn2+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Zn2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Zn2+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Pr3+, and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Pr3+, and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded to two Pr3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing OPr2TiZn tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, one Pr3+, one Ti4+, and one Zn2+ atom. In the thirty-sixth O2- site, O2- is bonded to one Ca2+, one Pr3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing OCaPrTiZn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ca7S12Cl2O48F by Materials Project

Na13Ca7S12O48Cl2F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.29–2.91 Å. The Na–Cl bond length is 2.62 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.29–2.81 Å. The Na–Cl bond length is 2.62 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.29–2.87 Å. The Na–Cl bond length is 2.62 Å. In the fourth Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.32–2.78 Å. The Na–Cl bond length is 2.62 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.50–2.91 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.62 Å. In the seventh Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.98 Å. In the eighth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.75 Å. In the ninth Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.33–2.91 Å. The Na–Cl bond length is 2.61 Å. In the tenth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.82 Å. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.48–2.98 Å. In the twelfth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.79 Å. In the thirteenth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.69 Å. There are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.79 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.36–2.73 Å. The Ca–F bond length is 2.35 Å. In the third Ca site, Ca is bonded to six O and one Cl atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one CaO6 pentagonal pyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.65 Å. The Ca–Cl bond length is 2.60 Å. In the fourth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.49 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.39–2.75 Å. The Ca–F bond length is 2.34 Å. In the sixth Ca site, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.57 Å. In the seventh Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.41–2.67 Å. The Ca–F bond length is 2.34 Å. There are twelve inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one CaO6 pentagonal pyramid, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.53 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one CaO6 pentagonal pyramid, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the sixth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid and a cornercorner with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the seventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with two NaO6 pentagonal pyramids, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the eighth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the ninth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the tenth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid and a cornercorner with one CaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the eleventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the twelfth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid and an edgeedge with one CaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the third O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one S atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the eighteenth O site, O is bonded in a distorted tetrahedral geometry to two Na, one Ca, and one S atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-first O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ca, and one S atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ca, and one S atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the fortieth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the forty-first O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the forty-second O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the forty-third O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the forty-fifth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the forty-sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the forty-seventh O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal non-coplanar geometry to three Na atoms. In the second Cl site, Cl is bonded in a trigonal planar geometry to two Na and one Ca atom. F is bonded in a trigonal p

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH22N7(ClO2)4 by Materials Project

(CoN3H6O4Cl)2(NH4)2(N3H12Cl)2(ClO4)2Cl2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ammonium molecules, two hydrochloric acid molecules, two ClO4 clusters, two CoN3H6O4Cl clusters, and two N3H12Cl clusters. In each ClO4 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In each CoN3H6O4Cl cluster, Co3+ is bonded to three N+0.71- and one O2- atom to form CoN3O tetrahedra that share a cornercorner with one ClO4 tetrahedra. There is one shorter (1.85 Å) and two longer (1.94 Å) Co–N bond length. The Co–O bond length is 2.03 Å. There are two inequivalent N+0.71- sites. In the first N+0.71- site, N+0.71- is bonded in a distorted trigonal planar geometry to one Co3+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N+0.71- site, N+0.71- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a linear geometry to one Co3+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded to four O2- atoms to form ClO4 tetrahedra that share a cornercorner with one CoN3O tetrahedra. In each N3H12Cl cluster, there are two inequivalent N+0.71- sites. In the first N+0.71- site, N+0.71- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. In the second N+0.71- site, N+0.71- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.03 Å) and one longer (1.06 Å) N–H bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- and one Cl1- atom. The H–Cl bond length is 2.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- and one Cl1- atom. The H–Cl bond length is 1.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. Cl1- is bonded in a 3-coordinate geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H22RuN7(ClO2)4 by Materials Project

(RuN3H6)2(NH4)2(N3H12Cl)2(ClO4)4Cl2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ammonium molecules, two hydrochloric acid molecules, four ClO4 clusters, two N3H12Cl clusters, and two RuN3H6 clusters. In each ClO4 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In each N3H12Cl cluster, there are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.03 Å) and one longer (1.06 Å) N–H bond length. In the second N1- site, N1- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.03 Å) and one longer (1.07 Å) N–H bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- and one Cl1- atom. The H–Cl bond length is 2.07 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- and one Cl1- atom. The H–Cl bond length is 1.94 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. Cl1- is bonded in a distorted single-bond geometry to three H1+ atoms. In each RuN3H6 cluster, Ru5+ is bonded in a trigonal non-coplanar geometry to three N1- atoms. There is two shorter (1.88 Å) and one longer (1.94 Å) Ru–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted trigonal planar geometry to one Ru5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ru5+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ca7S12Cl2O48F by Materials Project

Na13Ca7S12O48Cl2F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Na–O bond distances ranging from 2.33–2.97 Å. The Na–F bond length is 2.32 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.29–2.74 Å. The Na–Cl bond length is 2.66 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Na–O bond distances ranging from 2.31–2.98 Å. The Na–F bond length is 2.31 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.56–3.02 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.63 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.94 Å. In the seventh Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.73 Å. In the eighth Na site, Na is bonded to six O and one Cl atom to form distorted NaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one CaO6 pentagonal pyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.75 Å. The Na–Cl bond length is 2.66 Å. In the ninth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.85 Å. In the tenth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.88 Å. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. In the twelfth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.64 Å. In the thirteenth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one NaClO6 pentagonal bipyramid, a cornercorner with one CaClO6 pentagonal bipyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.67 Å. There are seven inequivalent Ca sites. In the first Ca site, Ca is bonded to six O and one Cl atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one NaClO6 pentagonal bipyramid, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. The Ca–Cl bond length is 2.66 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.77 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.32–2.66 Å. The Ca–Cl bond length is 2.69 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.35–2.91 Å. The Ca–F bond length is 2.17 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.29–2.63 Å. The Ca–Cl bond length is 2.68 Å. In the sixth Ca site, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share a cornercorner with one NaClO6 pentagonal bipyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.55 Å. In the seventh Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.32–2.73 Å. The Ca–Cl bond length is 2.70 Å. There are twelve inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one CaO6 pentagonal pyramid, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one CaO6 pentagonal pyramid, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the sixth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the seventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid, corners with two NaO6 pentagonal pyramids, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the eighth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the ninth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid, a cornercorner with one CaClO6 pentagonal bipyramid, and a cornercorner with one CaO6 pentagonal pyramid. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the tenth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the eleventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one NaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the twelfth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and one S atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Na, two Ca, and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fifth O site, O is bonded in a distorted tetrahedral geometry to two Na, one Ca, and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one S atom. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to two Na, one Ca, and one S atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to two Na, one Ca, and one S atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-sixth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-eighth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the fortieth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the forty-first O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the forty-second O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the forty-third O site, O is bonded in a distorted tetrahedral geometry to two Na, one Ca, and one S atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to two Na, one Ca, and one S atom. In the forty-fifth O site, O is bonded in a 1-coordinate geo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHSeO4 by Materials Project

RbHSeO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.37 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.52 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.52 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.76 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.77 Å. In the third Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.77 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one H1+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one H1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+, one H1+, and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+, one H1+, and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaP3H8O7 by Materials Project

LaP3H8O7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LaP3H8O7 sheet oriented in the (0, 1, -1) direction. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.65 Å. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.50+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.50+ and two O2- atoms. There is one shorter (1.42 Å) and one longer (1.43 Å) P–H bond length. Both P–O bond lengths are 1.52 Å. In the third P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.50+ and two O2- atoms. There is one shorter (1.42 Å) and one longer (1.43 Å) P–H bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one La3+ and two H+0.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one P+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P+2.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2H2S2O9 by Materials Project

Ca2H2S2O9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.90 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.63 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.68 Å. There are three 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 0.97 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 0.97 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.49 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(MoO4)3 by Materials Project

Nd2(MoO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.57 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.56 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.77 Å) and two longer (1.84 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCoH18N6(ClO2)4 by Materials Project

CsCoN6H18(O2Cl)4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one CsCoN6H18(O2Cl)4 sheet oriented in the (0, 0, 1) direction. Cs1+ is bonded in a body-centered cubic geometry to six O2- and two Cl1- atoms. There are three shorter (3.40 Å) and three longer (3.51 Å) Cs–O bond lengths. There are one shorter (3.26 Å) and one longer (3.78 Å) Cs–Cl bond lengths. Co3+ is bonded to three N+0.33- and one O2- atom to form distorted CoN3O trigonal pyramids that share a cornercorner with one ClO4 tetrahedra. There is two shorter (1.85 Å) and one longer (1.86 Å) Co–N bond length. The Co–O bond length is 2.50 Å. There are five inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N+0.33- site, N+0.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. In the fifth N+0.33- site, N+0.33- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are seventeen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one Cl1- atom. The H–Cl bond length is 2.07 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one Cl1- atom. The H–Cl bond length is 2.06 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one Cl1- atom. The H–N bond length is 1.05 Å. The H–Cl bond length is 2.07 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. The H–N bond length is 1.04 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. The H–N bond length is 1.03 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the eighth O2- site, O2- is bonded in a linear geometry to one Co3+ and one Cl1- atom. The O–Cl bond length is 1.44 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cs1+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cs1+ and three H1+ atoms. In the fourth Cl1- site, Cl1- is bonded to four O2- atoms to form ClO4 tetrahedra that share a cornercorner with one CoN3O trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H16AuC6S2N4ClO4 by Materials Project

AuC6H16(N2S)2ClO4 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four AuC6H16(N2S)2 clusters and four ClO4 clusters. In each AuC6H16(N2S)2 cluster, Au1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.32 Å. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.74 Å. In the second C+1.33+ site, C+1.33+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the third C+1.33+ site, C+1.33+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 1.02 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. S2- is bonded in a water-like geometry to one Au1+ and one C+1.33+ atom. In each ClO4 cluster, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3ZrHS(OF)5 by Materials Project

K3ZrHS(OF)5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to two O and six F atoms. There are one shorter (2.77 Å) and one longer (2.80 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.72–2.92 Å. In the second K site, K is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of K–O bond distances ranging from 2.84–2.95 Å. There are two shorter (2.86 Å) and one longer (3.03 Å) K–F bond lengths. In the third K site, K is bonded in a 11-coordinate geometry to one H, five O, and five F atoms. The K–H bond length is 2.88 Å. There are a spread of K–O bond distances ranging from 2.95–3.10 Å. There are a spread of K–F bond distances ranging from 2.78–3.21 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of K–O bond distances ranging from 2.81–2.95 Å. There are one shorter (2.58 Å) and two longer (3.07 Å) K–F bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both Zr–O bond lengths are 2.34 Å. There are a spread of Zr–F bond distances ranging from 2.05–2.22 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both Zr–O bond lengths are 2.34 Å. There are a spread of Zr–F bond distances ranging from 2.05–2.27 Å. H is bonded in a distorted single-bond geometry to one K, one O, and one F atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.59 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.52 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K, one Zr, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K, one Zr, and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the seventh O site, O is bonded in a water-like geometry to three K and two equivalent H atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to three K atoms. There are eight inequivalent F sites. In the first F site, F is bonded in a distorted tetrahedral geometry to two equivalent K and two Zr atoms. In the second F site, F is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Zr atoms. In the third F site, F is bonded in a 5-coordinate geometry to four K and one Zr atom. In the fourth F site, F is bonded in a distorted single-bond geometry to three K and one Zr atom. In the fifth F site, F is bonded in a 5-coordinate geometry to four K and one Zr atom. In the sixth F site, F is bonded in a distorted rectangular see-saw-like geometry to three K and one Zr atom. In the seventh F site, F is bonded in a 2-coordinate geometry to two K, one Zr, and one H atom. In the eighth F site, F is bonded in a distorted single-bond geometry to three K and one Zr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaP3H16(NO4)3 by Materials Project

(CaP3H15(NO4)3)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four dihydrogen molecules and one CaP3H15(NO4)3 framework. In the CaP3H15(NO4)3 framework, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.43 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–52°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.07 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. In the third N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are fifteen 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 single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.27 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.66 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.68 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.69 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8C3(NO)4 by Materials Project

C3H8(NO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C3H8(NO)4 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a tetrahedral geometry to two H1+ and two O2- atoms. Both C–H bond lengths are 1.10 Å. Both C–O bond lengths are 1.43 Å. In the second C4+ site, C4+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C4+ site, C4+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+, one N3-, and one O2- atom. The N–N bond length is 1.28 Å. The N–O bond length is 1.27 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+, one N3-, and one O2- atom. The N–N bond length is 1.29 Å. The N–O bond length is 1.26 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to one N3- and one O2- atom. The N–O bond length is 1.40 Å. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to one N3- and one O2- atom. The N–O bond length is 1.40 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C4+ and one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one C4+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsH18N3O7 by Materials Project

NH4AsN2H14O7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and four AsN2H14O7 clusters. In each AsN2H14O7 cluster, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.73 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth 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 (1.63 Å) H–O bond length. In the sixth 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 seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.73 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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 two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one As5+ and three H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5P3HO13 by Materials Project

Ca5(PO4)3OH crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–3.01 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.73 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.73 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.73 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.73 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to three Ca2+ and one H1+ atom.

36 MATERIALS SCIENCE↗