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DOE OSTI2020

Materials Data on Sr3LaTa2(CoO6)2 by Materials Project

Sr3LaTa2(CoO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.92 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.81–2.95 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–3.06 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.89 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–3.03 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.92 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.98 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–3.04 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Ta–O bond distances ranging from 1.91–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with four equivalent CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ta–O bond distances ranging from 1.97–1.99 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ta–O bond distances ranging from 1.97–2.07 Å. There are four inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Co–O bond distances ranging from 2.01–2.07 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.91–2.07 Å. In the third Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with four equivalent TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.81–2.08 Å. In the fourth Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are three shorter (2.06 Å) and three longer (2.07 Å) Co–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Co+2.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Ta5+, and one Co+2.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ta5+, and one Co+2.50+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ta5+, and one Co+2.50+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Co+2.50+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Ta5+, and one Co+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNb3V4O20 by Materials Project

TaNb3V4O20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.93–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Nb–O bond distances ranging from 1.91–2.10 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.93–2.08 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There is two shorter (1.72 Å) and two longer (1.76 Å) V–O bond length. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent TaO6 octahedra and corners with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There is two shorter (1.73 Å) and two longer (1.75 Å) V–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Zn4Cu(WO6)5 by Materials Project

Ba10CuZn4(WO6)5 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four WO6 octahedra, and faces with four ZnO6 octahedra. All Ba–O bond lengths are 2.92 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CuO6 octahedra, faces with three ZnO6 octahedra, and faces with four WO6 octahedra. There are three shorter (2.91 Å) and nine longer (2.92 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, faces with two ZnO6 octahedra, and faces with four WO6 octahedra. There are four shorter (2.91 Å) and eight longer (2.92 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four WO6 octahedra, and faces with four ZnO6 octahedra. All Ba–O bond lengths are 2.92 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CuO6 octahedra, faces with three equivalent ZnO6 octahedra, and faces with four WO6 octahedra. There are three shorter (2.91 Å) and nine longer (2.92 Å) Ba–O bond lengths. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six ZnO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.96 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four ZnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.96 Å) and two longer (1.97 Å) W–O bond length. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five ZnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.96 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six WO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 2.16 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six WO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.16 Å) and one longer (2.17 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six WO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 2.16 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaMn2O6 by Materials Project

BaLaMn2O6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are ten shorter (2.80 Å) and two longer (2.81 Å) Ba–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are ten shorter (2.80 Å) and two longer (2.81 Å) La–O bond lengths. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. Both O–Mn bond lengths are 1.98 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. Both O–Mn bond lengths are 1.98 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. Both O–Mn bond lengths are 1.98 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. Both O–Mn bond lengths are 1.98 Å. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W17O47 by Materials Project

W17O47 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one W17O45 framework. In the W17O45 framework, there are seventeen inequivalent W+5.53+ sites. In the first W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, and an edgeedge with one WO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of W–O bond distances ranging from 1.83–2.09 Å. In the second W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are a spread of W–O bond distances ranging from 1.92–2.20 Å. In the third W+5.53+ site, W+5.53+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the fourth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra, a cornercorner with one WO5 square pyramid, a cornercorner with one WO5 trigonal bipyramid, and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of W–O bond distances ranging from 1.93–2.10 Å. In the fifth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra, a cornercorner with one WO5 trigonal bipyramid, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–33°. There are a spread of W–O bond distances ranging from 1.91–2.16 Å. In the sixth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of W–O bond distances ranging from 1.92–2.11 Å. In the seventh W+5.53+ site, W+5.53+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 2.00–2.34 Å. In the eighth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra, a cornercorner with one WO5 trigonal bipyramid, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–33°. There are a spread of W–O bond distances ranging from 1.86–2.14 Å. In the ninth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form distorted corner-sharing WO5 square pyramids. There are a spread of W–O bond distances ranging from 1.96–2.27 Å. In the tenth W+5.53+ site, W+5.53+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.72–2.41 Å. In the eleventh W+5.53+ site, W+5.53+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.90–2.42 Å. In the twelfth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of W–O bond distances ranging from 1.91–2.09 Å. In the thirteenth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share a cornercorner with one WO6 octahedra, corners with two equivalent WO5 trigonal bipyramids, and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of W–O bond distances ranging from 1.92–2.16 Å. In the fourteenth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form WO5 square pyramids that share a cornercorner with one WO6 octahedra and corners with three WO5 square pyramids. The corner-sharing octahedral tilt angles are 28°. There are a spread of W–O bond distances ranging from 1.79–1.97 Å. In the fifteenth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two WO6 octahedra and corners with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of W–O bond distances ranging from 1.73–2.00 Å. In the sixteenth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of W–O bond distances ranging from 1.92–2.12 Å. In the seventeenth W+5.53+ site, W+5.53+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.86–2.16 Å. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two W+5.53+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.53+ and one O2- atom. The O–O bond length is 1.40 Å. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.53+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two W+5.53+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.53+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three W+5.53+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the fifteenth O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the sixteenth O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the eighteenth O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one W+5.53+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two W+5.53+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to two W+5.53+ atoms. In the twenty-third O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one W+5.53+ and one O2- atom. The O–O bond length is 1.30 Å. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W+5.53+ and one O2- atom. The O–O bond length is 1.31 Å. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one W+5.53+ and one O2- atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the thirty-fourth O2- site, O2- is bonded in a T-shaped geometry to three W+5.53+ atoms. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the thirty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the thirty-seventh O2- site, O2- is bonded in a T-shaped geometry to three W+5.53+ atoms. In the thirty-eighth O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the thirty-ninth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the forty-first O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the forty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the forty-third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three W+5.53+ atoms. In the forty-fifth O2- site, O2- is bonded in a single-bond geometry to one W+5.53+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A Novel Spatial-Temporal Variational Quantum Circuit to Enable Deep Learning on NISQ Devices

Quantum computing presents a promising approach for machine learning with its capability for extremely parallel computation in high-dimension through superposition and entanglement. Despite its potential, existing quantum learning algorithms, such as Variational Quantum Circuits (VQCs), face challenges in handling more complex datasets, particularly those that are not linearly separable. What’s more, it encounters the deployability issue, making the learning models suffer a drastic accuracy drop after deploying them to the actual quantum devices. To overcome these limitations, this paper proposes a novel spatial-temporal design, namely “ST-VQC”, to integrate nonlinearity in quantum learning and improve the robustness of the learning model to noise. Specifically, ST-VQC can extract spatial features via a novel block-based encoding quantum sub-circuit coupled with a layer-wise computation quantum sub-circuit to enable temporal-wise deep learning. Additionally, a SWAP-Free physical circuit design is devised to improve robustness. These designs bring a number of hyperparameters. After a systematic analysis of the design space for each design component, an automated optimization framework is proposed to generate the ST-VQC quantum circuit. The proposed ST-VQC has been evaluated on two IBM quantum processors, ibm-cairo with 27 qubits and ibmq-lima with 7 qubits to assess its effectiveness. The results of the evaluation on the standard dataset for binary classification show that ST-VQC can achieve over 30% accuracy improvement compared with existing VQCs on actual quantum computers. Moreover, on a non-linear synthetic dataset, the STVQC outperforms a linear classifier by 27.9%, while the linear classifier using classical computing outperforms the existing VQC by 15.58%.

Li, Jinyang↗
DOE OSTI2020

Materials Data on Ag7(PbO3)3 by Materials Project

Ag7(PbO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fifteen inequivalent Ag+1.14+ sites. In the first Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Ag–O bond lengths. In the second Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the third Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Ag–O bond lengths. In the fourth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the fifth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.15 Å. In the sixth Ag+1.14+ site, Ag+1.14+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Ag–O bond lengths are 2.33 Å. In the seventh Ag+1.14+ site, Ag+1.14+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.26 Å) and two longer (2.36 Å) Ag–O bond lengths. In the eighth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.15 Å. In the ninth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.15 Å. In the tenth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the eleventh Ag+1.14+ site, Ag+1.14+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Ag–O bond lengths are 2.32 Å. In the twelfth Ag+1.14+ site, Ag+1.14+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.32 Å. In the thirteenth Ag+1.14+ site, Ag+1.14+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.33 Å. In the fourteenth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the fifteenth Ag+1.14+ site, Ag+1.14+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.26 Å) and two longer (2.35 Å) Ag–O bond lengths. There are six inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are five shorter (2.27 Å) and one longer (2.28 Å) Pb–O bond lengths. In the second Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the third Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the fourth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are one shorter (2.26 Å) and five longer (2.27 Å) Pb–O bond lengths. In the fifth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the sixth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.29 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the third O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.14+ and two Pb+3.33+ atoms. In the sixth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.14+ and two Pb+3.33+ atoms. In the eighth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the ninth O2- site, O2- is bonded to two Ag+1.14+ and two equivalent Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the tenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Ag+1.14+ and two equivalent Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li47Cu7N18 by Materials Project

Li47Cu7N18 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are thirteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. Both Li–N bond lengths are 1.90 Å. In the second Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.89 Å) and one longer (1.90 Å) Li–N bond length. In the third Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.88 Å) and one longer (1.93 Å) Li–N bond length. In the fourth Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.91 Å) and one longer (1.92 Å) Li–N bond length. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.13 Å. In the sixth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.13 Å. In the seventh Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.13 Å. In the eighth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the ninth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the tenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the eleventh Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the twelfth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the thirteenth Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. Both Li–N bond lengths are 1.91 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.86 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.86 Å. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Cu–N bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Cu–N bond length. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of corner and edge-sharing NLi7Cu hexagonal bipyramids. In the second N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of corner and edge-sharing NLi7Cu hexagonal bipyramids. In the third N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of corner and edge-sharing NLi8 hexagonal bipyramids. In the fourth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of corner and edge-sharing NLi8 hexagonal bipyramids. In the fifth N3- site, N3- is bonded to six equivalent Li1+ and two Cu1+ atoms to form a mixture of corner and edge-sharing NLi6Cu2 hexagonal bipyramids. In the sixth N3- site, N3- is bonded to six equivalent Li1+ and two Cu1+ atoms to form a mixture of corner and edge-sharing NLi6Cu2 hexagonal bipyramids. In the seventh N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form NLi7Cu hexagonal bipyramids that share corners with two NLi6Cu2 hexagonal bipyramids and edges with six equivalent NLi7Cu hexagonal bipyramids. In the eighth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of corner and edge-sharing NLi8 hexagonal bipyramids. In the ninth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of corner and edge-sharing NLi8 hexagonal bipyramids. All N–Li bond lengths are 2.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaP2(XeF5)4 by Materials Project

BaP2(XeF5)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two BaP2(XeF5)4 sheets oriented in the (0, 0, 1) direction. there are eight inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Xe–F bond lengths. In the fourth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.06 Å) and one longer (2.10 Å) Xe–F bond lengths. In the fifth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.06 Å) and one longer (2.11 Å) Xe–F bond lengths. In the sixth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) Xe–F bond lengths. In the seventh Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Xe–F bond lengths. In the eighth Xe site, Xe is bonded in a linear geometry to two F atoms. Both Xe–F bond lengths are 2.08 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.22 Å. In the second Ba site, Ba is bonded to twelve F atoms to form distorted BaF12 cuboctahedra that share a cornercorner with one PF6 octahedra and a faceface with one PF6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ba–F bond distances ranging from 2.76–3.05 Å. There are four inequivalent P sites. In the first P site, P is bonded to six F atoms to form PF6 octahedra that share a cornercorner with one BaF12 cuboctahedra. There are a spread of P–F bond distances ranging from 1.62–1.67 Å. In the second P site, P is bonded to six F atoms to form PF6 octahedra that share a faceface with one BaF12 cuboctahedra. There are a spread of P–F bond distances ranging from 1.61–1.67 Å. In the third P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.62–1.67 Å. In the fourth P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.63–1.69 Å. There are forty inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the third F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the fourth F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the fifth F site, F is bonded in a single-bond geometry to one P atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Ba and one P atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom. In the ninth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the tenth F site, F is bonded in a single-bond geometry to one P atom. In the eleventh F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the twelfth F site, F is bonded in a single-bond geometry to one P atom. In the thirteenth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ba atom. In the fourteenth F site, F is bonded in a single-bond geometry to one P atom. In the fifteenth F site, F is bonded in a linear geometry to one Xe and one Ba atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the seventeenth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ba atom. In the eighteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the nineteenth F site, F is bonded in a single-bond geometry to one P atom. In the twentieth F site, F is bonded in a single-bond geometry to one P atom. In the twenty-first F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the twenty-third F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one P atom. In the twenty-fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the twenty-sixth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the twenty-seventh F site, F is bonded in a single-bond geometry to one P atom. In the twenty-eighth F site, F is bonded in a single-bond geometry to one P atom. In the twenty-ninth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the thirtieth F site, F is bonded in a single-bond geometry to one P atom. In the thirty-first F site, F is bonded in a single-bond geometry to one P atom. In the thirty-second F site, F is bonded in a single-bond geometry to one P atom. In the thirty-third F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the thirty-fourth F site, F is bonded in a 2-coordinate geometry to one Xe and one Ba atom. In the thirty-fifth F site, F is bonded in a single-bond geometry to one P atom. In the thirty-sixth F site, F is bonded in a single-bond geometry to one P atom. In the thirty-seventh F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the thirty-eighth F site, F is bonded in a single-bond geometry to one P atom. In the thirty-ninth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the fortieth F site, F is bonded in a distorted single-bond geometry to one Ba and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os3C9S2O9 by Materials Project

Os3C9S2O9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os3C9S2O9 clusters. there are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to three C+3.11+ and two S2- atoms to form distorted edge-sharing OsC3S2 square pyramids. There are a spread of Os–C bond distances ranging from 1.89–1.93 Å. There are one shorter (2.41 Å) and one longer (2.43 Å) Os–S bond lengths. In the second Os2- site, Os2- is bonded to three C+3.11+ and two S2- atoms to form distorted edge-sharing OsC3S2 square pyramids. There are a spread of Os–C bond distances ranging from 1.89–1.93 Å. There are one shorter (2.41 Å) and one longer (2.43 Å) Os–S bond lengths. In the third Os2- site, Os2- is bonded to three C+3.11+ and two S2- atoms to form distorted edge-sharing OsC3S2 trigonal bipyramids. There is one shorter (1.90 Å) and two longer (1.91 Å) Os–C bond length. There are one shorter (2.44 Å) and one longer (2.47 Å) Os–S bond lengths. There are nine inequivalent C+3.11+ sites. In the first C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+3.11+ site, C+3.11+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Os2- atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Os2- atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os3C10SO10 by Materials Project

Os3C10SO10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Os3C10SO10 cluster. there are three inequivalent Os+0.67- sites. In the first Os+0.67- site, Os+0.67- is bonded to four C+2.40+ and one S2- atom to form distorted edge-sharing OsC4S trigonal bipyramids. There are three shorter (1.92 Å) and one longer (2.21 Å) Os–C bond lengths. The Os–S bond length is 2.41 Å. In the second Os+0.67- site, Os+0.67- is bonded to four C+2.40+ and one S2- atom to form distorted edge-sharing OsC4S trigonal bipyramids. There are a spread of Os–C bond distances ranging from 1.91–2.22 Å. The Os–S bond length is 2.42 Å. In the third Os+0.67- site, Os+0.67- is bonded to four C+2.40+ and one S2- atom to form distorted edge-sharing OsC4S trigonal bipyramids. There are a spread of Os–C bond distances ranging from 1.91–2.21 Å. The Os–S bond length is 2.42 Å. There are ten inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.40+ site, C+2.40+ is bonded in a distorted single-bond geometry to three Os+0.67- and one O2- atom. The C–O bond length is 1.21 Å. In the eighth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 5-coordinate geometry to three Os+0.67- and one O2- atom. The S–O bond length is 3.33 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9BrO4 by Materials Project

(H2O)3H7O3H11O5BrH12O5Br2Br crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrobromic acid molecule, three water molecules, one H11O5Br cluster, one H12O5Br2 cluster, and one H7O3 cluster. In the H11O5Br cluster, there are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.20 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. Br1- is bonded in a 1-coordinate geometry to one H1+ atom. In the H12O5Br2 cluster, there are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.12 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.22 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.02 Å. The H–Br bond length is 2.12 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth 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 tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.38 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.03 Å. The H–Br bond length is 2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two H1+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one H1+ atom. In the H7O3 cluster, there are seven 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 linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.41 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth 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 seventh 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(H8O5)2 by Materials Project

Sr(H8O5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Sr(H8O5)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.78 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to one H and seven O atoms. The Sr–H bond length is 2.60 Å. There are a spread of Sr–O bond distances ranging from 2.56–2.71 Å. There are thirty-two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.65 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twelfth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.78 Å) H–O bond length. In the thirteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fifteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventeenth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the nineteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twentieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twenty-first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. In the twenty-third H site, H is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. In the twenty-fourth H site, H is bonded in a single-bond geometry to one Sr and one O atom. The H–O bond length is 0.99 Å. In the twenty-fifth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the twenty-sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-eighth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.68 Å) H–O bond length. In the twenty-ninth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the thirtieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the thirty-first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the thirty-second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted trigonal pyramidal geometry to three H and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded in a 2-coordinate geometry to four H and one O atom. The O–O bond length is 1.48 Å. In the third O site, O is bonded in a distorted single-bond geometry to one H and one O atom. In the fourth O site, O is bonded in a 5-coordinate geometry to four H and one O atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Sr and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the eleventh O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the twelfth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the thirteenth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fourteenth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fifteenth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the sixteenth O site, O is bonded in a distorted tetrahedral geometry to four H atoms. In the seventeenth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the eighteenth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the nineteenth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the twentieth O site, O is bonded in a water-like geometry to one Sr and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5IO6 by Materials Project

H5IO6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one H5IO6 sheet oriented in the (0, 0, 1) direction. there are twenty inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.49 Å) H–O bond length. In the fourth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the fifth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.40 Å) H–O bond length. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the thirteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the nineteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twentieth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.53 Å) H–O bond length. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.91 Å. In the second O site, O is bonded in a 3-coordinate geometry to two H and one I atom. The O–I bond length is 2.00 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two H and one I atom. The O–I bond length is 1.96 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.91 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two H and one I atom. The O–I bond length is 1.96 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.93 Å. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two H and one I atom. The O–I bond length is 1.92 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.92 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.84 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.93 Å. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.95 Å. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.99 Å. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two H and one I atom. The O–I bond length is 1.98 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.93 Å. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.92 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.85 Å. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.82 Å. In the twentieth O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.89 Å. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.92 Å. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.95 Å. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two H and one I atom. The O–I bond length is 2.00 Å. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.89 Å. There are four inequivalent I sites. In the first I site, I is bonded in an octahedral geometry to six O atoms. In the second I site, I is bonded in an octahedral geometry to six O atoms. In the third I site, I is bonded in an octahedral geometry to six O atoms. In the fourth I site, I is bonded in an octahedral geometry to six O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4SO5 by Materials Project

H4SO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. In the sixth 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 seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.52 Å) H–O bond length. In the ninth 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 tenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. In the thirteenth 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 fourteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.50 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.59 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 1.46–1.58 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 1.44–1.64 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.47 Å) and one longer (1.59 Å) S–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one H1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(H8O5)2 by Materials Project

Ca(H8O5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.50 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.52 Å. There are thirty-two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.26 Å) H–O bond length. In the ninth H site, H is bonded in a bent 150 degrees geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.50 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.15 Å) and one longer (1.30 Å) H–O bond length. In the thirteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eighteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.46 Å) H–O bond length. In the nineteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.61 Å) H–O bond length. In the twentieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the twenty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the twenty-fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-sixth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.74 Å) H–O bond length. In the twenty-seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twenty-eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the twenty-ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirtieth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the thirty-first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.53 Å) H–O bond length. In the thirty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a distorted single-bond geometry to two H and one O atom. The O–O bond length is 1.49 Å. In the third O site, O is bonded in a 4-coordinate geometry to three H and one O atom. In the fourth O site, O is bonded in a 2-coordinate geometry to three H and one O atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the seventh O site, O is bonded in a distorted tetrahedral geometry to four H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the ninth O site, O is bonded in a distorted tetrahedral geometry to four H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two H atoms. In the fifteenth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the sixteenth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the seventeenth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the eighteenth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the nineteenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(H8O5)2 by Materials Project

Ca(H8O5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Ca(H8O5)2 sheets oriented in the (0, 0, 1) direction. In one of the Ca(H8O5)2 sheets, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.63 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.78 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the tenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the eleventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.15 Å) and one longer (1.30 Å) H–O bond length. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to four H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 1-coordinate geometry to three H and one O atom. In the third O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two H atoms. In one of the Ca(H8O5)2 sheets, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.63 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the seventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the ninth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eleventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the fifteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 5-coordinate geometry to four H and one O atom. In the third O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Ca and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(H8O5)2 by Materials Project

Sr(H8O5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Sr(H8O5)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.74 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to one H and seven O atoms. The Sr–H bond length is 2.48 Å. There are a spread of Sr–O bond distances ranging from 2.57–2.76 Å. There are thirty-two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the third H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the ninth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.49 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twelfth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fifteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.78 Å) H–O bond length. In the sixteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the nineteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.59 Å) H–O bond length. In the twentieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the twenty-second H site, H is bonded in a single-bond geometry to one Sr and one O atom. The H–O bond length is 1.00 Å. In the twenty-third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the twenty-fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the twenty-seventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the twenty-eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the thirtieth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the thirty-first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. In the thirty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one H and one O atom. The O–O bond length is 1.48 Å. In the second O site, O is bonded in a 2-coordinate geometry to four H and one O atom. The O–O bond length is 1.49 Å. In the third O site, O is bonded in a single-bond geometry to one H and one O atom. In the fourth O site, O is bonded in a 5-coordinate geometry to four H and one O atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Sr and three H atoms. In the ninth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the eleventh O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the twelfth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the thirteenth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Sr and three H atoms. In the fifteenth O site, O is bonded in a 1-coordinate geometry to four H atoms. In the sixteenth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the seventeenth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the eighteenth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the nineteenth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the twentieth O site, O is bonded in a water-like geometry to one Sr and two H atoms.

36 MATERIALS SCIENCE↗