Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “linearity”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaP2W7O25 by Materials Project

NaW7P2O25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.93 Å. There are seven inequivalent W+5.57+ sites. In the first W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of W–O bond distances ranging from 1.83–2.05 Å. In the second W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. In the third W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of W–O bond distances ranging from 1.90–2.08 Å. In the fourth W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–25°. There are a spread of W–O bond distances ranging from 1.82–2.15 Å. In the fifth W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of W–O bond distances ranging from 1.84–2.09 Å. In the sixth W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–25°. There are a spread of W–O bond distances ranging from 1.81–2.09 Å. In the seventh W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–42°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–43°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one W+5.57+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.57+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.57+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two W+5.57+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.57+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one W+5.57+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one W+5.57+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two W+5.57+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.57+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.57+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.57+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one W+5.57+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.57+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one W+5.57+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one W+5.57+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaTaCoO6 by Materials Project

SrLaTaCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 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 distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three 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 2.69–3.12 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.90 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are nine shorter (2.84 Å) and three longer (2.86 Å) Sr–O bond lengths. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two CoO6 octahedra, and faces with six TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.84–2.91 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.83–2.86 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.83–2.87 Å. There are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 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 2.82–2.84 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are six shorter (2.84 Å) and six longer (2.85 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.45 Å) and six longer (2.87 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 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 2.83–2.86 Å. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.83–2.85 Å. In the sixth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with two TaO6 octahedra, and faces with six CoO6 octahedra. There are nine shorter (2.84 Å) and three longer (2.85 Å) La–O bond lengths. There are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent CoO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.93 Å) and three longer (2.05 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent CoO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.94 Å) and three longer (2.05 Å) Ta–O bond length. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ta–O bond lengths are 1.98 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 four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.98 Å) and three longer (1.99 Å) Ta–O bond length. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ta–O bond lengths are 1.98 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.96 Å) and three longer (2.00 Å) Ta–O bond length. There are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent CoO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.02 Å) and three longer (2.06 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TaO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Co–O bond lengths are 2.04 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TaO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.04 Å) and three longer (2.05 Å) Co–O bond lengths. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TaO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 2.04 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TaO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.04 Å) and three longer (2.05 Å) Co–O bond lengths. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are three shorter (1.98 Å) and three longer (2.06 Å) Co–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, one Ta5+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, one Ta5+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, one Ta5+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, one Ta5+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, one Ta5+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, two equivalent La3+, one Ta5+, and one Co2+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, one Ta5+, and one Co2+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ta5+, and one Co2+ atom. In the twelfth O2- site, O2- is bonded to one Sr2+, three La3+, and two Co2+ atoms to form a mixture of distorted corner and face-sharing OSrLa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12O29 by Materials Project

Nb12O29 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are six inequivalent Nb+4.83+ sites. In the first Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.30 Å. In the second Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Nb–O bond distances ranging from 1.92–2.26 Å. In the third Nb+4.83+ site, Nb+4.83+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.30 Å. In the fourth Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.36 Å. In the fifth Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.51 Å. In the sixth Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.43 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.83+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.83+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.83+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.83+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb+4.83+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.83+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Zr8F47 by Materials Project

La6Zr8F47 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven F1- atoms to form distorted LaF7 pentagonal bipyramids that share corners with five ZrF6 octahedra and corners with two equivalent ZrF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 13–30°. There are a spread of La–F bond distances ranging from 2.30–2.47 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of La–F bond distances ranging from 2.36–2.53 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of La–F bond distances ranging from 2.41–2.50 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of La–F bond distances ranging from 2.38–2.47 Å. There are four inequivalent Zr+3.62+ sites. In the first Zr+3.62+ site, Zr+3.62+ is bonded to six F1- atoms to form distorted ZrF6 pentagonal pyramids that share corners with two equivalent LaF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.07 Å. In the second Zr+3.62+ site, Zr+3.62+ is bonded to six F1- atoms to form distorted ZrF6 octahedra that share a cornercorner with one ZrF6 octahedra and a cornercorner with one LaF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 19°. There are a spread of Zr–F bond distances ranging from 2.07–2.23 Å. In the third Zr+3.62+ site, Zr+3.62+ is bonded to six F1- atoms to form distorted ZrF6 octahedra that share corners with two equivalent LaF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.08 Å. In the fourth Zr+3.62+ site, Zr+3.62+ is bonded to six F1- atoms to form distorted ZrF6 octahedra that share corners with two equivalent LaF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.07 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr+3.62+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the eleventh F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the thirteenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the fourteenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the fifteenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the seventeenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the eighteenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the nineteenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the twenty-third F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the twenty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2Os3(CO)10 by Materials Project

H2Os3(CO)10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os(CO)4 clusters and two OsH(CO)3 clusters. In each Os(CO)4 cluster, Os2- is bonded in a distorted see-saw-like geometry to four C+2.40+ atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Os–C bond length. There are four inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ 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 second C+2.40+ site, C+2.40+ 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+2.40+ site, C+2.40+ 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+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are four 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 each OsH(CO)3 cluster, there are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to three C+2.40+ and two H1+ atoms to form distorted edge-sharing OsH2C3 square pyramids. There is two shorter (1.90 Å) and one longer (1.93 Å) Os–C bond length. Both Os–H bond lengths are 1.86 Å. In the second Os2- site, Os2- is bonded to three C+2.40+ and two H1+ atoms to form distorted edge-sharing OsH2C3 square pyramids. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) Os–H bond length. There are six inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ 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 second C+2.40+ site, C+2.40+ 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+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os2- 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 Os2- 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 linear geometry to one Os2- 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 linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two Os2- atoms. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two Os2- atoms. There are six 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8B5N10F by Materials Project

Ba8(BN2)5F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seventeen inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six N3- atoms to form edge-sharing BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.85–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.22 Å. In the third Ba2+ site, Ba2+ is bonded to five N3- and one F1- atom to form distorted BaN5F octahedra that share corners with three BaN4F2 octahedra and edges with two equivalent BaN5F octahedra. The corner-sharing octahedra tilt angles range from 53–72°. There are a spread of Ba–N bond distances ranging from 2.78–3.10 Å. The Ba–F bond length is 2.71 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.25 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.23 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.19 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–3.23 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.76–3.15 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.09 Å. In the tenth Ba2+ site, Ba2+ is bonded to four N3- and two equivalent F1- atoms to form BaN4F2 octahedra that share corners with two equivalent BaN5F octahedra and edges with six BaN6 octahedra. The corner-sharing octahedra tilt angles range from 53–72°. There are a spread of Ba–N bond distances ranging from 2.81–2.88 Å. There are one shorter (2.71 Å) and one longer (2.78 Å) Ba–F bond lengths. In the eleventh Ba2+ site, Ba2+ is bonded to four N3- and two equivalent F1- atoms to form BaN4F2 octahedra that share corners with two equivalent BaN5F octahedra and edges with six BaN4F2 octahedra. The corner-sharing octahedra tilt angles range from 56–72°. There are a spread of Ba–N bond distances ranging from 2.82–2.85 Å. There are one shorter (2.70 Å) and one longer (2.75 Å) Ba–F bond lengths. In the twelfth Ba2+ site, Ba2+ is bonded to six N3- atoms to form edge-sharing BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.86–2.95 Å. In the thirteenth Ba2+ site, Ba2+ is bonded to five N3- and one F1- atom to form a mixture of edge and corner-sharing BaN5F octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ba–N bond distances ranging from 2.82–2.97 Å. The Ba–F bond length is 2.69 Å. In the fourteenth Ba2+ site, Ba2+ is bonded to five N3- and one F1- atom to form BaN5F octahedra that share a cornercorner with one BaN5F octahedra and edges with six BaN4F2 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ba–N bond distances ranging from 2.82–2.91 Å. The Ba–F bond length is 2.71 Å. In the fifteenth Ba2+ site, Ba2+ is bonded to five N3- and one F1- atom to form distorted BaN5F octahedra that share corners with three BaN4F2 octahedra and edges with two equivalent BaN5F octahedra. The corner-sharing octahedra tilt angles range from 56–72°. There are a spread of Ba–N bond distances ranging from 2.78–3.11 Å. The Ba–F bond length is 2.69 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.24 Å. In the seventeenth Ba2+ site, Ba2+ is bonded to six N3- atoms to form edge-sharing BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.82–3.03 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.35 Å) and one longer (1.36 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. In the third B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.35 Å. In the fourth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. In the fifth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) B–N bond length. In the sixth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.35 Å. In the seventh B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) B–N bond length. In the eighth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.35 Å) and one longer (1.36 Å) B–N bond length. In the ninth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. In the tenth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. There are twenty inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the eighth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the ninth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the tenth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the eleventh N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the twelfth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the thirteenth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fourteenth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fifteenth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the sixteenth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the seventeenth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the eighteenth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the nineteenth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the twentieth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form corner-sharing FBa4 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ atoms to form corner-sharing FBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os2Pt(CO)10 by Materials Project

(Os(CO)4)2Pt(CO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Os(CO)4 clusters and two Pt(CO)2 clusters. In two of the Os(CO)4 clusters, Os1- is bonded in a distorted see-saw-like geometry to four C+2.40+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.96 Å. There are four inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os1- 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 Os1- 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 Os1- 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 distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. There are four 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 two of the Os(CO)4 clusters, Os1- is bonded in a distorted rectangular see-saw-like geometry to four C+2.40+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.96 Å. There are four inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os1- 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 distorted linear geometry to one Os1- 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 linear geometry to one Os1- 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 Os1- and one O2- atom. The C–O bond length is 1.16 Å. There are four 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 each Pt(CO)2 cluster, Pt2- is bonded in a distorted water-like geometry to two C+2.40+ atoms. Both Pt–C bond lengths are 1.91 Å. There are two inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Pt2- 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 Pt2- and one O2- atom. The C–O bond length is 1.16 Å. There are two 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.

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 two Sr(H8O5)2 sheets oriented in the (0, 0, 1) direction. In one of the Sr(H8O5)2 sheets, Sr is bonded in a 10-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.72 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 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 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 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 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 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 (1.01 Å) and one longer (1.61 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 0.99 Å. 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 two O atoms. There is one shorter (1.01 Å) and one longer (1.71 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 0.98 Å. In the fifteenth 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 sixteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. 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 Sr and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fifth O site, O is bonded in a 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 water-like geometry to one Sr and two H atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In one of the Sr(H8O5)2 sheets, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.73 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.52 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 0.97 Å. 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 linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.54 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 0.99 Å. In the sixth 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 seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.50 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 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the tenth 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 eleventh H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.69 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 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 1.00 Å. In the fifteenth 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 (1.65 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 4-coordinate geometry to three 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 Sr and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fifth O site, O is bonded in a 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 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4SO5 by Materials Project

H4SO5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one H4SO5 sheet oriented in the (0, 1, 0) direction. 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 0.98 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 (1.61 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 1.01 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a 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 seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 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 (1.02 Å) and one longer (1.59 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 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 (1.02 Å) and one longer (1.59 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the thirteenth 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 fourteenth 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 (1.65 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. In the sixteenth 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 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 1.47–1.58 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 1.45–1.58 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 1.46–1.59 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.60 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees 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 bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one 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 water-like geometry to one H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and 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 bent 150 degrees 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 bent 120 degrees geometry to one 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 distorted single-bond geometry to one S6+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two 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 Fe6Ge2(CO)23 by Materials Project

(Fe(CO)4)4(Fe(CO)3)2(Ge)2CO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two formaldehyde molecules, four germanium molecules, four Fe(CO)3 clusters, and eight Fe(CO)4 clusters. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+0.87+ atoms. There is two shorter (1.78 Å) and one longer (1.81 Å) Fe–C bond length. There are three inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+0.87+ atoms. There is two shorter (1.78 Å) and one longer (1.80 Å) Fe–C bond length. There are three inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted see-saw-like geometry to four C+0.87+ atoms. There are a spread of Fe–C bond distances ranging from 1.77–1.82 Å. There are four inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.87+ site, C+0.87+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted see-saw-like geometry to four C+0.87+ atoms. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. There are four inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.87+ site, C+0.87+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag33(PbO3)14 by Materials Project

Ag33(PbO3)14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seventeen inequivalent Ag sites. In the first Ag site, Ag is bonded in a linear geometry to two O atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Ag–O bond lengths. In the second Ag site, Ag is bonded in a linear geometry to two O atoms. Both Ag–O bond lengths are 2.14 Å. In the third Ag site, Ag is bonded in a distorted trigonal planar geometry to three O atoms. There are one shorter (2.32 Å) and two longer (2.33 Å) Ag–O bond lengths. In the fourth Ag site, Ag is bonded in a linear geometry to two O atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–O bond lengths. In the fifth Ag site, Ag is bonded in a linear geometry to two O atoms. Both Ag–O bond lengths are 2.15 Å. In the sixth Ag site, Ag is bonded in a linear geometry to two O atoms. Both Ag–O bond lengths are 2.15 Å. In the seventh Ag site, Ag is bonded in a trigonal planar geometry to three O atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Ag–O bond lengths. In the eighth Ag site, Ag is bonded in a linear geometry to two O atoms. Both Ag–O bond lengths are 2.15 Å. In the ninth Ag site, Ag is bonded in a linear geometry to two O atoms. Both Ag–O bond lengths are 2.14 Å. In the tenth Ag site, Ag is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are one shorter (2.25 Å) and two longer (2.35 Å) Ag–O bond lengths. In the eleventh Ag site, Ag is bonded in a linear geometry to two O atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–O bond lengths. In the twelfth Ag site, Ag is bonded in a distorted trigonal planar geometry to three O atoms. All Ag–O bond lengths are 2.32 Å. In the thirteenth Ag site, Ag is bonded in a linear geometry to two O atoms. Both Ag–O bond lengths are 2.14 Å. In the fourteenth Ag site, Ag is bonded in a distorted trigonal planar geometry to three O atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Ag–O bond lengths. In the fifteenth Ag site, Ag is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are one shorter (2.25 Å) and two longer (2.35 Å) Ag–O bond lengths. In the sixteenth Ag site, Ag is bonded in a linear geometry to two equivalent O atoms. Both Ag–O bond lengths are 2.16 Å. In the seventeenth Ag site, Ag is bonded in a trigonal planar geometry to three O atoms. There are one shorter (2.30 Å) and two longer (2.31 Å) Ag–O bond lengths. There are seven inequivalent Pb sites. In the first Pb site, Pb is bonded to six O 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 second Pb site, Pb is bonded to six O atoms to form edge-sharing PbO6 octahedra. There are three shorter (2.27 Å) and three longer (2.28 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded to six O atoms to form edge-sharing PbO6 octahedra. There are three shorter (2.27 Å) and three longer (2.28 Å) Pb–O bond lengths. In the fourth Pb site, Pb is bonded to six O 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 fifth Pb site, Pb is bonded to six O 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 site, Pb is bonded to six O 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 seventh Pb site, Pb is bonded to six O atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded to two Ag and two Pb atoms to form corner-sharing OAg2Pb2 tetrahedra. In the second O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the third O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fourth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fifth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the sixth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the seventh O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eighth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the ninth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the tenth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eleventh O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the twelfth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the thirteenth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fourteenth O site, O is bonded to two Ag and two equivalent Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fifteenth O site, O is bonded to two Ag and two Pb atoms to form corner-sharing OAg2Pb2 tetrahedra. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ag and two Pb atoms. In the seventeenth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eighteenth O site, O is bonded to two Ag and two equivalent Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the nineteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ag and two Pb atoms. In the twentieth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the twenty-first O site, O is bonded to two Ag and two equivalent Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag9(PbO3)4 by Materials Project

Ag9(PbO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ag+1.11+ sites. In the first Ag+1.11+ site, Ag+1.11+ 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+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the third Ag+1.11+ site, Ag+1.11+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.25–2.35 Å. In the fourth Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the fifth Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the sixth Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the seventh Ag+1.11+ site, Ag+1.11+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.25 Å) and two longer (2.34 Å) Ag–O bond lengths. In the eighth Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the ninth Ag+1.11+ site, Ag+1.11+ is bonded in a trigonal planar geometry to three O2- atoms. All Ag–O bond lengths are 2.31 Å. In the tenth Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.15 Å. In the eleventh Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–O bond lengths. In the twelfth Ag+1.11+ site, Ag+1.11+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.25–2.35 Å. In the thirteenth Ag+1.11+ site, Ag+1.11+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.31 Å) and one longer (2.33 Å) Ag–O bond lengths. In the fourteenth Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the fifteenth Ag+1.11+ site, Ag+1.11+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the sixteenth Ag+1.11+ site, Ag+1.11+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.25–2.34 Å. In the seventeenth Ag+1.11+ site, Ag+1.11+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.30 Å) and two longer (2.32 Å) Ag–O bond lengths. In the eighteenth Ag+1.11+ site, Ag+1.11+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Ag–O bond lengths. There are eight inequivalent Pb+3.50+ sites. In the first Pb+3.50+ site, Pb+3.50+ 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. In the second Pb+3.50+ site, Pb+3.50+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.21–2.28 Å. In the third Pb+3.50+ site, Pb+3.50+ 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+3.50+ site, Pb+3.50+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.21–2.28 Å. In the fifth Pb+3.50+ site, Pb+3.50+ 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+3.50+ site, Pb+3.50+ 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 seventh Pb+3.50+ site, Pb+3.50+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.21–2.28 Å. In the eighth Pb+3.50+ site, Pb+3.50+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.21–2.28 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the third O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the sixth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the seventh O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.11+ and two Pb+3.50+ atoms. In the tenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.11+ and two Pb+3.50+ atoms. In the twelfth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the nineteenth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the twentieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.11+ and two Pb+3.50+ atoms. In the twenty-first O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.11+ and two Pb+3.50+ atoms. In the twenty-third O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Ag+1.11+ and two Pb+3.50+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li49Cu8N19 by Materials Project

Li49Cu8N19 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.88 Å) and one longer (1.89 Å) Li–N bond length. In the second Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.86 Å) and one longer (1.90 Å) Li–N bond length. In the third 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 fourth Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. Both Li–N bond lengths are 1.88 Å. 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 linear geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Li–N bond length. In the seventh Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the eighth Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Li–N bond length. 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 linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.89 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 trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the fourteenth 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 fifteenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 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 1.87 Å. In the second 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 third Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.88 Å. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.88 Å. There are ten inequivalent N3- sites. In the first 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 second N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of edge and corner-sharing NLi7Cu hexagonal bipyramids. In the third N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of edge and corner-sharing NLi7Cu hexagonal bipyramids. In the fourth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of edge and corner-sharing NLi8 hexagonal bipyramids. In the fifth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of edge and corner-sharing NLi8 hexagonal bipyramids. In the sixth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of edge and corner-sharing NLi8 hexagonal bipyramids. In the seventh N3- site, N3- is bonded to six equivalent Li1+ and two Cu1+ atoms to form a mixture of edge and corner-sharing NLi6Cu2 hexagonal bipyramids. In the eighth N3- site, N3- is bonded to six equivalent Li1+ and two Cu1+ atoms to form a mixture of edge and corner-sharing NLi6Cu2 hexagonal bipyramids. In the ninth N3- site, N3- is bonded to six equivalent Li1+ and two equivalent Cu1+ atoms to form a mixture of edge and corner-sharing NLi6Cu2 hexagonal bipyramids. All N–Li bond lengths are 2.12 Å. In the tenth N3- site, N3- is bonded to eight Li1+ atoms to form NLi8 hexagonal bipyramids that share corners with two NLi7Cu hexagonal bipyramids and edges with six equivalent NLi8 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaOF3 by Materials Project

TaOF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one TaOF3 sheet oriented in the (0, 1, 2) direction. there are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing TaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are one shorter (1.80 Å) and one longer (2.27 Å) Ta–O bond lengths. There is two shorter (1.90 Å) and two longer (2.06 Å) Ta–F bond length. In the second Ta5+ site, Ta5+ is bonded to one O2- and five F1- atoms to form corner-sharing TaOF5 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. The Ta–O bond length is 1.74 Å. There are a spread of Ta–F bond distances ranging from 2.00–2.06 Å. In the third Ta5+ site, Ta5+ is bonded to one O2- and five F1- atoms to form corner-sharing TaOF5 octahedra. The corner-sharing octahedral tilt angles are 8°. The Ta–O bond length is 1.74 Å. There are a spread of Ta–F bond distances ranging from 2.00–2.05 Å. In the fourth Ta5+ site, Ta5+ is bonded to one O2- and five F1- atoms to form corner-sharing TaOF5 octahedra. The corner-sharing octahedral tilt angles are 8°. The Ta–O bond length is 1.74 Å. There are a spread of Ta–F bond distances ranging from 2.00–2.05 Å. In the fifth Ta5+ site, Ta5+ is bonded to one O2- and five F1- atoms to form corner-sharing TaOF5 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. The Ta–O bond length is 1.75 Å. There are a spread of Ta–F bond distances ranging from 2.00–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ta5+ atoms. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourteenth F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms. In the fifteenth F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Ba3Ta12(Si2O13)4 by Materials Project

K6Ba3Ta12(Si2O13)4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to thirteen O atoms. There are a spread of K–O bond distances ranging from 2.89–3.29 Å. In the second K site, K is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.73 Å) and two longer (2.84 Å) K–O bond lengths. In the third K site, K is bonded in a 4-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.74–2.82 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to thirteen O atoms. There are a spread of K–O bond distances ranging from 2.89–3.29 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to thirteen O atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.28 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to thirteen O atoms. There are a spread of Ba–O bond distances ranging from 2.88–3.24 Å. There are four inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of Ta–O bond distances ranging from 1.96–2.07 Å. In the fourth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three TaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three TaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–27°. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K and two Ta atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ba, one Ta, and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ba, one Ta, and one Si atom. In the fourth O site, O is bonded in a distorted linear geometry to one K and two equivalent Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two Ta atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Ba, one Ta, and one Si atom. In the seventh O site, O is bonded in a linear geometry to one K, two equivalent Ba, and two equivalent Ta atoms. In the eighth O site, O is bonded in a distorted linear geometry to two equivalent Ta atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two equivalent Ta atoms. In the tenth O site, O is bonded in a distorted linear geometry to two equivalent Ta atoms. In the eleventh O site, O is bonded in a linear geometry to one K, two Ba, and two equivalent Ta atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ba, one Ta, and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ba, one Ta, and one Si atom. In the fourteenth O site, O is bonded in a distorted linear geometry to two K and two equivalent Si atoms. In the fifteenth O site, O is bonded in a 2-coordinate geometry to two K, one Ta, and one Si atom. In the sixteenth O site, O is bonded in a linear geometry to two equivalent K, one Ba, and two equivalent Ta atoms. In the seventeenth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two K and two equivalent Ta atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to two equivalent Ta atoms. In the twentieth O site, O is bonded in a linear geometry to two K, one Ba, and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2InC10IO10 by Materials Project

(Mn(CO)5)2InI crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one InI cluster and four Mn(CO)5 clusters. In the InI cluster, In1+ is bonded in an L-shaped geometry to two equivalent I1- atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) In–I bond lengths. I1- is bonded in a 2-coordinate geometry to two equivalent In1+ atoms. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There is one shorter (1.82 Å) and four longer (1.86 Å) Mn–C bond length. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.81–1.87 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2InC10BrO10 by Materials Project

(Mn(CO)5)2InBr crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one InBr cluster and four Mn(CO)5 clusters. In the InBr cluster, In1+ is bonded in an L-shaped geometry to two equivalent Br1- atoms. There are one shorter (2.78 Å) and one longer (2.79 Å) In–Br bond lengths. Br1- is bonded in a distorted water-like geometry to two equivalent In1+ atoms. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.81–1.87 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.86 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2InC10ClO10 by Materials Project

(Mn(CO)5)2InCl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one chloroindium molecule and four Mn(CO)5 clusters. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.87 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.86 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.

36 MATERIALS SCIENCE↗