Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “66”

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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on Ba15Nb3N14 by Materials Project

Ba15Nb3N14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five N3- atoms to form BaN5 trigonal bipyramids that share corners with three NbN4 tetrahedra and edges with two BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.79–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.60–2.96 Å. In the third Ba2+ site, Ba2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.63–2.87 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Ba–N bond distances ranging from 2.63–2.83 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Ba–N bond distances ranging from 2.61–2.90 Å. In the sixth Ba2+ site, Ba2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Ba–N bond distances ranging from 2.55–3.03 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.25 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 2.73–3.08 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 2.74–3.08 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.89–3.28 Å. In the eleventh 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 2.84–3.02 Å. In the twelfth 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 2.86–3.01 Å. In the thirteenth 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 2.80–3.10 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.66–3.06 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.63–3.10 Å. In the sixteenth 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 2.82–3.12 Å. In the seventeenth 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 2.83–3.15 Å. In the eighteenth 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 2.72–3.14 Å. In the nineteenth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.84–3.26 Å. In the twentieth 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 2.69–3.28 Å. In the twenty-first 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 2.64–3.35 Å. In the twenty-second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.75–2.89 Å. In the twenty-third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–2.90 Å. In the twenty-fourth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–2.85 Å. In the twenty-fifth Ba2+ site, Ba2+ is bonded to five N3- atoms to form distorted BaN5 trigonal bipyramids that share corners with four NbN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.76–3.02 Å. In the twenty-sixth Ba2+ site, Ba2+ is bonded to five N3- atoms to form distorted BaN5 trigonal bipyramids that share corners with four NbN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.78–3.03 Å. In the twenty-seventh Ba2+ site, Ba2+ is bonded to five N3- atoms to form distorted BaN5 trigonal bipyramids that share corners with four NbN4 tetrahedra and edges with two BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.73–3.21 Å. In the twenty-eighth Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.76–2.98 Å. In the twenty-ninth Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.77–2.98 Å. In the thirtieth Ba2+ site, Ba2+ is bonded to five N3- atoms to form BaN5 trigonal bipyramids that share corners with four NbN4 tetrahedra and edges with two BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.73–3.19 Å. There are six inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with five BaN5 trigonal bipyramids. There are a spread of Nb–N bond distances ranging from 1.97–2.00 Å. In the second Nb4+ site, Nb4+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with two equivalent BaN5 trigonal bipyramids. There are a spread of Nb–N bond distances ranging from 1.97–2.01 Å. In the third Nb4+ site, Nb4+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with two equivalent BaN5 trigonal bipyramids. There are a spread of Nb–N bond distances ranging from 1.97–2.00 Å. In the fourth Nb4+ site, Nb4+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with three BaN5 trigonal bipyramids. There are a spread of Nb–N bond distances ranging from 1.97–2.00 Å. In the fifth Nb4+ site, Nb4+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with two equivalent BaN5 trigonal bipyramids. There are a spread of Nb–N bond distances ranging from 1.97–2.00 Å. In the sixth Nb4+ site, Nb4+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with five BaN5 trigonal bipyramids. There is three shorter (1.97 Å) and one longer (2.01 Å) Nb–N bond length. There are twenty-eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb4+ atom. In the second N3- site, N3- is bonded to five Ba2+ and one Nb4+ atom to form distorted NBa5Nb octahedra that share corners with two NBa5Nb octahedra, an edgeedge with one NBa5Nb octahedra, and faces with two NBa6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. In the third N3- site, N3- is bonded to five Ba2+ and one Nb4+ atom to form distorted NBa5Nb octahedra that share corners with two NBa5Nb octahedra, an edgeedge with one NBa5Nb octahedra, and faces with two NBa6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb4+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb4+ atom. In the sixth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb4+ atom. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb4+ atom. In the eighth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb4+ atom. In the ninth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb4+ atom. In the tenth N3- site, N3- is bonded to five Ba2+ and one Nb4+ atom to form distorted NBa5Nb octahedra that share a cornercorner with one NBa6 octahedra, an edgeedge with one NBa5Nb octahedra, and faces with two NBa5Nb octahedra. The corner-sharing octahedral tilt angles are 44°. In the eleventh N3- site, N3- is bonded to five Ba2+ and one Nb4+ atom to form a mixture of distorted edge and face-sharing NBa5Nb octahedra. In the twelfth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb4+ atom. In the thirteenth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb4+ atom. In the fourteenth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb4+ atom. In the fifteenth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb4+ atom. In the sixteenth N3- site, N3- is bonded to five Ba2+ and one Nb4+ atom to form a mixture of distorted corner and edge-sharing NBa5Nb octahedra. The corner-sharing octahedra tilt angles range from 29–70°. In the seventeenth N3- site, N3- is bonded to five Ba2+ and one Nb4+ atom to form a mixture of distorted corner and edge-sharing NBa5Nb octahedra. The corner-sharing octahedra tilt angles range from 30–66°. In the eighteenth N3- site, N3- is bonded to five Ba2+ and one Nb4+ atom to form distorted corner-sharing NBa5Nb octahedra. The corner-sharing octahedra tilt angles range from 48–68°. In the nineteenth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb4+ atom. In the twentieth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb4+ atom. In the twenty-first N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb4+ atom. In the twenty-second N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb4+ atom. In the twenty-third N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb4+ atom. In the twenty-fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb4+ atom. In the twenty-fifth N3- site, N3- is bonded to six Ba2+ atoms to form distorted corner-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 12–69°. In the twenty-sixth N3- site, N3- is bonded to six Ba2+ atoms to form a mixture of distorted corner and face-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 35–66°. In the twenty-seventh N3- site, N3- is bonded to six Ba2+ atoms to form a mixture of corner and face-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. In the twenty-eighth N3- site, N3- is bonded to six Ba2+ atoms to form distorted corner-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 12–70°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6V3P8O29 by Materials Project

Li6V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.18 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.26 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.28 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–72°. There are a spread of Li–O bond distances ranging from 1.87–2.28 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–72°. There are a spread of Li–O bond distances ranging from 1.88–2.31 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.17 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.67 Å. In the twelfth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.66 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.04 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.06 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.03 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.06 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.99 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.00 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–38°. There is one shorter (1.49 Å) and three longer (1.57 Å) P–O bond length. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–38°. There is one shorter (1.49 Å) and three longer (1.57 Å) P–O bond length. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fourth O2- site, O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu5Sn(BO5)2 by Materials Project

Cu5Sn(BO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with two CuO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Cu–O bond distances ranging from 1.93–2.63 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cu–O bond distances ranging from 1.97–2.62 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.77 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share edges with two equivalent SnO6 octahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.57 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.68 Å. In the sixth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Cu–O bond distances ranging from 1.99–2.45 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one CuO6 octahedra and edges with five CuO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Sn–O bond distances ranging from 2.04–2.19 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one B3+ atom. In the third O2- site, O2- is bonded to three Cu2+ and one Sn4+ atom to form distorted corner-sharing OCu3Sn tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Cu2+, one B3+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu2+ and one B3+ atom. In the seventh O2- site, O2- is bonded to three Cu2+ and one Sn4+ atom to form corner-sharing OCu3Sn tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+, one B3+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to four Cu2+ and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6V3P8O29 by Materials Project

Li6V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Li–O bond distances ranging from 1.87–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.88–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.20 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Li–O bond distances ranging from 1.87–2.28 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.14 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.74 Å. In the twelfth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.85 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.00 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.03 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.00 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.02 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.04 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–38°. There is one shorter (1.49 Å) and three longer (1.58 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of P–O bond distances ranging from 1.49–1.57 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Sn3S11 by Materials Project

Ca5Sn3S11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.88–3.11 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–3.17 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two equivalent CaS6 octahedra and corners with six SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Ca–S bond distances ranging from 2.78–3.04 Å. In the fourth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with two equivalent CaS6 octahedra, corners with six SnS4 tetrahedra, and an edgeedge with one CaS6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Ca–S bond distances ranging from 2.83–2.90 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.76–3.15 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 tetrahedra that share corners with four CaS6 octahedra and a cornercorner with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–76°. There are a spread of Sn–S bond distances ranging from 2.37–2.52 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CaS6 octahedra and a cornercorner with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Sn–S bond distances ranging from 2.37–2.48 Å. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with six CaS6 octahedra. The corner-sharing octahedra tilt angles range from 56–76°. There are a spread of Sn–S bond distances ranging from 2.39–2.44 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra. In the sixth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of edge and corner-sharing SCa3Sn tetrahedra. In the seventh S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of edge and corner-sharing SCa3Sn tetrahedra. In the eighth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra. In the ninth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted corner-sharing SCa3Sn trigonal pyramids. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Hf(S2O9)2 by Materials Project

Na4Hf(S2O9)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with five SO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.64 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with five SO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.67 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.78 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.71 Å. Hf is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Hf–O bond distances ranging from 2.11–2.23 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–66°. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There is three shorter (1.47 Å) and one longer (1.56 Å) S–O bond length. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Hf, and one S atom. In the second O site, O is bonded in a water-like geometry to one Hf and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one S atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Hf, and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one S atom. In the seventh O site, O is bonded in a water-like geometry to one Hf and one S atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Hf atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Hf atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V5Ni3O16 by Materials Project

Li4V5Ni3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 1.91–1.98 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with five VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Li–O bond distances ranging from 1.82–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–66°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. There are five inequivalent V+4.40+ sites. In the first V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of V–O bond distances ranging from 1.88–2.19 Å. In the second V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–O bond distances ranging from 1.83–2.08 Å. In the third V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 1.77–2.32 Å. In the fourth V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.79–2.18 Å. In the fifth V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.80–2.25 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ni–O bond distances ranging from 2.00–2.10 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ni–O bond distances ranging from 1.99–2.15 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ni–O bond distances ranging from 1.99–2.18 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Ni2+ atom. In the second O2- site, O2- is bonded to one Li1+ and three V+4.40+ atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two V+4.40+, and one Ni2+ atom to form OLiV2Ni tetrahedra that share corners with four OLiV2Ni tetrahedra and corners with two equivalent OLiV3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one V+4.40+, and two Ni2+ atoms to form corner-sharing OLiVNi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two V+4.40+, and one Ni2+ atom to form distorted OLiV2Ni tetrahedra that share corners with three OLiV2Ni tetrahedra, a cornercorner with one OLiV3 trigonal pyramid, an edgeedge with one OLiV2Ni tetrahedra, and an edgeedge with one OLiV3 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, two V+4.40+, and one Ni2+ atom to form distorted OLiV2Ni tetrahedra that share corners with three OLiV2Ni tetrahedra, a cornercorner with one OLiV3 trigonal pyramid, an edgeedge with one OLiV2Ni tetrahedra, and an edgeedge with one OLiV3 trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+4.40+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.40+, and two Ni2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.40+, and two Ni2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one V+4.40+, and two Ni2+ atoms to form corner-sharing OLiVNi2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiP4H28(C5Cl2)2 by Materials Project

SiP4H28(C5Cl2)2 is alpha Po structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one SiP4H28(C5Cl2)2 cluster. Si4- is bonded to two equivalent P5+ and four Cl1- atoms to form SiP2Cl4 octahedra that share corners with six CP2H2 tetrahedra. Both Si–P bond lengths are 2.41 Å. There are two shorter (2.23 Å) and two longer (2.24 Å) Si–Cl bond lengths. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to two P5+ and two H1+ atoms to form distorted CP2H2 tetrahedra that share a cornercorner with one SiP2Cl4 octahedra and corners with four CPH3 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There is one shorter (1.82 Å) and one longer (1.87 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted CPH3 tetrahedra that share a cornercorner with one SiP2Cl4 octahedra and corners with two CP2H2 tetrahedra. The corner-sharing octahedral tilt angles are 68°. The C–P bond length is 1.82 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted CPH3 tetrahedra that share a cornercorner with one SiP2Cl4 octahedra and corners with two CP2H2 tetrahedra. The corner-sharing octahedral tilt angles are 66°. The C–P bond length is 1.82 Å. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.85 Å. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.85 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one Si4- and three C4- atoms to form distorted corner-sharing PSiC3 tetrahedra. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three C4- atoms. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Bi8Pb3Se3S13 by Materials Project

Cu2Pb3Bi8Se3S13 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiSe2S4 octahedra, corners with two equivalent CuS4 tetrahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Cu–S bond distances ranging from 2.29–2.43 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiSe2S4 octahedra, corners with two equivalent CuS4 tetrahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Cu–S bond distances ranging from 2.29–2.43 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to two equivalent Se2- and four S2- atoms to form PbSe2S4 octahedra that share corners with two BiS6 octahedra, edges with two equivalent PbSe2S4 octahedra, and edges with four BiSeS5 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. Both Pb–Se bond lengths are 3.04 Å. There are a spread of Pb–S bond distances ranging from 2.95–3.02 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.62 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to two equivalent Se2- and six S2- atoms. Both Pb–Se bond lengths are 3.06 Å. There are a spread of Pb–S bond distances ranging from 2.85–3.64 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to two equivalent Se2- and four S2- atoms to form BiSe2S4 octahedra that share corners with two equivalent BiSe2S4 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with seven BiSe2S4 octahedra. The corner-sharing octahedral tilt angles are 9°. Both Bi–Se bond lengths are 2.84 Å. There are a spread of Bi–S bond distances ranging from 2.62–3.37 Å. In the second Bi3+ site, Bi3+ is bonded to two equivalent Se2- and four S2- atoms to form BiSe2S4 octahedra that share corners with two equivalent BiSeS5 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with seven BiSe2S4 octahedra. The corner-sharing octahedral tilt angles are 8°. Both Bi–Se bond lengths are 2.85 Å. There are a spread of Bi–S bond distances ranging from 2.62–3.40 Å. In the third Bi3+ site, Bi3+ is bonded to one Se2- and five S2- atoms to form BiSeS5 octahedra that share corners with four BiS6 octahedra, edges with two equivalent PbSe2S4 octahedra, and edges with five BiSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 8–56°. The Bi–Se bond length is 3.02 Å. There are a spread of Bi–S bond distances ranging from 2.73–3.03 Å. In the fourth Bi3+ site, Bi3+ is bonded to two Se2- and four S2- atoms to form BiSe2S4 octahedra that share corners with four BiS6 octahedra, edges with two equivalent PbSe2S4 octahedra, and edges with five BiSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are one shorter (2.90 Å) and one longer (3.03 Å) Bi–Se bond lengths. There are two shorter (2.72 Å) and two longer (3.04 Å) Bi–S bond lengths. In the fifth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbSe2S4 octahedra, corners with two equivalent BiSe2S4 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Bi–S bond distances ranging from 2.69–3.04 Å. In the sixth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbSe2S4 octahedra, corners with two equivalent BiSeS5 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Bi–S bond distances ranging from 2.69–3.07 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five S2- atoms. Both Bi–Se bond lengths are 3.59 Å. There are a spread of Bi–S bond distances ranging from 2.64–3.16 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to two equivalent Se2- and five S2- atoms. Both Bi–Se bond lengths are 3.57 Å. There are a spread of Bi–S bond distances ranging from 2.64–3.16 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Pb2+ and one Bi3+ atom to form distorted SeBiPb4 square pyramids that share corners with two equivalent SBiPb4 square pyramids, corners with two equivalent SBi3Pb trigonal pyramids, edges with two equivalent SBi5Pb octahedra, an edgeedge with one SBiPb4 square pyramid, edges with two equivalent SeBiPb4 square pyramids, and edges with two equivalent SBi3Pb trigonal pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the fifth S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form SBi5Pb octahedra that share corners with two equivalent SBi3Pb trigonal pyramids, edges with four SBi5Pb octahedra, edges with two equivalent SBiPb4 square pyramids, and an edgeedge with one SBi3Pb trigonal pyramid. In the sixth S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form SBi5Pb octahedra that share corners with two equivalent SBi3Pb trigonal pyramids, edges with four SBi5Pb octahedra, edges with two equivalent SeBiPb4 square pyramids, and an edgeedge with one SBi3Pb trigonal pyramid. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the ninth S2- site, S2- is bonded to one Pb2+ and three Bi3+ atoms to form distorted SBi3Pb trigonal pyramids that share corners with two equivalent SBi5Pb octahedra, corners with two equivalent SeBiPb4 square pyramids, corners with three SBi5 square pyramids, corners with three SBi3Pb trigonal pyramids, an edgeedge with one SBi5Pb octahedra, and edges with two equivalent SBiPb4 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the tenth S2- site, S2- is bonded to one Pb2+ and three Bi3+ atoms to form distorted SBi3Pb trigonal pyramids that share corners with two equivalent SBi5Pb octahedra, corners with five SBi5 square pyramids, corners with three SBi3Pb trigonal pyramids, an edgeedge with one SBi5Pb octahedra, and edges with two equivalent SeBiPb4 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the eleventh S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with three SBi3Pb trigonal pyramids and edges with four SBi5 square pyramids. In the twelfth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with three SBi3Pb trigonal pyramids and edges with four SBi5 square pyramids. In the thirteenth S2- site, S2- is bonded to four Pb2+ and one Bi3+ atom to form distorted SBiPb4 square pyramids that share corners with two equivalent SeBiPb4 square pyramids, corners with two equivalent SBi3Pb trigonal pyramids, edges with two equivalent SBi5Pb octahedra, an edgeedge with one SeBiPb4 square pyramid, edges with two equivalent SBiPb4 square pyramids, and edges with two equivalent SBi3Pb trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V3CuO8 by Materials Project

Li2V3CuO8 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. There are twelve inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.89–2.06 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.82–2.05 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.83–2.06 Å. In the fourth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.83–2.06 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.82–2.06 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.89–2.06 Å. In the seventh V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.89–2.06 Å. In the eighth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.83–2.06 Å. In the ninth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.83–2.05 Å. In the tenth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.83–2.05 Å. In the eleventh V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.82–2.05 Å. In the twelfth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.89–2.06 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.23 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.23 Å. In the third Cu1+ site, Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.24 Å. In the fourth Cu1+ site, Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.23 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+4.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, two V+4.33+, and one Cu1+ atom to form distorted corner-sharing OLiV2Cu trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+4.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+4.33+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two V+4.33+, and one Cu1+ atom to form distorted corner-sharing OLiV2Cu trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+4.33+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, two V+4.33+, and one Cu1+ atom to form distorted corner-sharing OLiV2Cu trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+4.33+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+4.33+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+4.33+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the twenty-ninth O2- site, O2- is bonded to one Li1+, two V+4.33+, and one Cu1+ atom to form distorted corner-sharing OLiV2Cu trigonal pyramids. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+4.33+ atoms. In the thirty-first O2- site, O2- is bonded to one Li1+, two V+4.33+, and one Cu1+ atom to form distorted corner-sharing OLiV2Cu trigonal pyramids. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ca3Cu4HgO10 by Materials Project

HgBa2Ca3Cu4O10 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.74 Å) and four longer (2.90 Å) Ba–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.54 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.54 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form OCa4Cu2 octahedra that share corners with fourteen OBa2Ca2Cu2 octahedra, edges with four OBa2Ca2Cu2 octahedra, and faces with four equivalent OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co5Sn(BO5)2 by Materials Project

Co5Sn(BO5)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent SnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with seven CoO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Co–O bond distances ranging from 2.03–2.31 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Co–O bond distances ranging from 1.90–2.35 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent SnO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Co–O bond distances ranging from 1.97–2.27 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Co–O bond distances ranging from 1.95–2.32 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 18–66°. There are a spread of Co–O bond distances ranging from 2.05–2.22 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.41 Å) B–O bond length. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four CoO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 18–62°. There are a spread of Sn–O bond distances ranging from 2.09–2.14 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Co2+ atoms to form distorted OCo5 square pyramids that share corners with two equivalent OCo3Sn2 square pyramids, corners with three OCo4 tetrahedra, edges with three OCo5 square pyramids, and an edgeedge with one OCo4 tetrahedra. In the second O2- site, O2- is bonded to three Co2+ and two equivalent Sn4+ atoms to form OCo3Sn2 square pyramids that share corners with two equivalent OCo5 square pyramids, corners with three OCo4 tetrahedra, edges with three OCo5 square pyramids, and an edgeedge with one OCo2Sn2 tetrahedra. In the third O2- site, O2- is bonded to four Co2+ atoms to form distorted OCo4 tetrahedra that share corners with three OCo5 square pyramids, corners with three OCo4 tetrahedra, and an edgeedge with one OCo5 square pyramid. In the fourth O2- site, O2- is bonded to two Co2+ and two equivalent Sn4+ atoms to form OCo2Sn2 tetrahedra that share corners with three OCo5 square pyramids, corners with three OCo4 tetrahedra, and an edgeedge with one OCo3Sn2 square pyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Co2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Co2+, one B3+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Co2+, one B3+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAlFe3O7 by Materials Project

CaFe3AlO7 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two FeO4 tetrahedra, corners with four AlO4 tetrahedra, edges with two CaO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.40 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.92 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two FeO6 octahedra, corners with four AlO4 tetrahedra, edges with two CaO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. There are a spread of Ca–O bond distances ranging from 2.27–2.40 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.93 Å. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two AlO4 tetrahedra, corners with four FeO4 tetrahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two AlO4 tetrahedra, corners with three FeO4 tetrahedra, edges with three CaO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with eight FeO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Fe–O bond distances ranging from 1.84–1.96 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with eight FeO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Fe–O bond distances ranging from 1.84–1.96 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Fe–O bond distances ranging from 1.83–2.00 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with four FeO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with four FeO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two AlO4 tetrahedra, corners with three FeO4 tetrahedra, edges with three CaO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. In the twelfth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Fe–O bond distances ranging from 1.83–2.00 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent CaO6 octahedra, a cornercorner with one FeO4 tetrahedra, and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two CaO6 octahedra, a cornercorner with one FeO4 tetrahedra, and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–66°. There is two shorter (1.76 Å) and two longer (1.78 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with three FeO6 octahedra, and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of Al–O bond distances ranging from 1.77–1.83 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaO6 octahedra, corners with three FeO6 octahedra, and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–70°. There is three shorter (1.76 Å) and one longer (1.82 Å) Al–O bond length. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+, one Fe3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe3+, and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+ and three Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+, one Fe3+, and one Al3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Fe3+, and one Al3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and two Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+, one Fe3+, and one Al3+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, two Fe3+, and one Al3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe3+, and one Al3+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Fe3+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K10Zn4Sn4S17 by Materials Project

K10Zn4Sn4S17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.56–3.60 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.79 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.10–3.39 Å. In the fourth K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with six equivalent SnS4 tetrahedra and a faceface with one ZnS4 tetrahedra. There are three shorter (3.18 Å) and three longer (3.39 Å) K–S bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent SnS4 tetrahedra, and a faceface with one KS6 octahedra. There are one shorter (2.33 Å) and three longer (2.36 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with three SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.37 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent KS6 octahedra and corners with three ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–63°. There are one shorter (2.36 Å) and three longer (2.44 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra. There are one shorter (2.37 Å) and three longer (2.43 Å) Sn–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four K1+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Zn2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to six K1+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded to four K1+, one Zn2+, and one Sn4+ atom to form distorted SK4ZnSn octahedra that share corners with five equivalent SK4ZnSn octahedra, a cornercorner with one SZn4 tetrahedra, and faces with two equivalent SK4ZnSn octahedra. The corner-sharing octahedra tilt angles range from 2–66°. In the sixth S2- site, S2- is bonded to four K1+, one Zn2+, and one Sn4+ atom to form distorted SK4ZnSn octahedra that share corners with five equivalent SK4ZnSn octahedra, a cornercorner with one SZn4 tetrahedra, and edges with two equivalent SK4ZnSn octahedra. The corner-sharing octahedra tilt angles range from 2–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Al(TeO4)3 by Materials Project

Cs2Al(TeO4)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs is bonded to six O atoms to form distorted CsO6 octahedra that share corners with three equivalent AlO6 octahedra and corners with nine equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 66–72°. There are three shorter (3.09 Å) and three longer (3.12 Å) Cs–O bond lengths. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. All Al–O bond lengths are 1.91 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent TeO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 42–72°. There is two shorter (1.90 Å) and four longer (1.99 Å) Te–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Al, and one Te atom. In the second O site, O is bonded in a 2-coordinate geometry to one Cs and two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga2Fe15C2 by Materials Project

Sm2Fe15Ga2C2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Sm–Fe bond distances ranging from 3.10–3.44 Å. Both Sm–C bond lengths are 2.52 Å. In the second Sm site, Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.49 Å. Both Sm–C bond lengths are 2.55 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm, eleven Fe, and two equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.79 Å. Both Fe–Ga bond lengths are 2.68 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.57–2.77 Å. In the third Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. The Fe–C bond length is 1.85 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.55 Å. The Fe–C bond length is 1.84 Å. In the fifth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with eight FeSm2GaFe9 cuboctahedra, corners with four equivalent CSm2GaFe3 octahedra, edges with three FeSm2GaFe9 cuboctahedra, edges with two equivalent CSm2GaFe3 octahedra, and faces with nine FeSm2GaFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.71 Å. The Fe–Ga bond length is 2.56 Å. In the sixth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with eight FeSm2GaFe9 cuboctahedra, corners with two equivalent CSm2GaFe3 octahedra, edges with four FeSm2GaFe9 cuboctahedra, faces with eight FeSm2GaFe9 cuboctahedra, and faces with two equivalent CSm2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. The Fe–Ga bond length is 2.50 Å. In the seventh Fe site, Fe is bonded to two Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with fourteen FeSm2GaFe9 cuboctahedra, edges with two FeSm3Ga2Fe7 cuboctahedra, faces with ten FeSm2GaFe9 cuboctahedra, and faces with four equivalent CSm2GaFe3 octahedra. Both Fe–Fe bond lengths are 2.47 Å. Both Fe–Ga bond lengths are 2.51 Å. In the eighth Fe site, Fe is bonded to three Sm, seven Fe, and two equivalent Ga atoms to form distorted FeSm3Ga2Fe7 cuboctahedra that share corners with eleven FeSm2GaFe9 cuboctahedra, corners with four equivalent CSm2GaFe3 octahedra, edges with four FeSm2GaFe9 cuboctahedra, faces with eight FeSm2GaFe9 cuboctahedra, and faces with two equivalent CSm2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. Both Fe–Ga bond lengths are 2.59 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.54 Å. The Fe–C bond length is 1.86 Å. In the tenth Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm2GaFe9 cuboctahedra, corners with four equivalent CSm2GaFe3 octahedra, edges with four FeSm2GaFe9 cuboctahedra, faces with eight FeSm2GaFe9 cuboctahedra, and faces with two equivalent CSm2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. Ga is bonded in a single-bond geometry to five Fe and one C atom. The Ga–C bond length is 2.16 Å. C is bonded to two Sm, three Fe, and one Ga atom to form CSm2GaFe3 octahedra that share corners with ten FeSm2GaFe9 cuboctahedra, corners with two equivalent CSm2GaFe3 octahedra, edges with two equivalent FeSm2GaFe9 cuboctahedra, and faces with six FeSm2GaFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 62–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5TiSb7O22 by Materials Project

Rb5TiSb7O22 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.66–3.39 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.66–3.17 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.40 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- atom. The Rb–O bond length is 2.70 Å. In the fifth Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with ten SbO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and a cornercorner with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 64–71°. There are a spread of Rb–O bond distances ranging from 2.93–3.15 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one RbO6 octahedra, corners with five SbO6 octahedra, and an edgeedge with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–67°. There are a spread of Ti–O bond distances ranging from 1.82–2.25 Å. There are seven inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with five SbO6 octahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–70°. There are a spread of Sb–O bond distances ranging from 1.97–2.03 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with five SbO6 octahedra, and a cornercorner with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–69°. There are a spread of Sb–O bond distances ranging from 1.96–2.10 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one RbO6 octahedra, corners with two SbO6 octahedra, a cornercorner with one SbO5 trigonal bipyramid, corners with two equivalent TiO5 trigonal bipyramids, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Sb–O bond distances ranging from 1.97–2.12 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one RbO6 octahedra, corners with two SbO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, corners with two equivalent SbO5 trigonal bipyramids, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. There are a spread of Sb–O bond distances ranging from 1.97–2.14 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with five SbO6 octahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–66°. There are a spread of Sb–O bond distances ranging from 1.97–2.03 Å. In the sixth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with five SbO6 octahedra, and a cornercorner with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–66°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. In the seventh Sb5+ site, Sb5+ is bonded to five O2- atoms to form SbO5 trigonal bipyramids that share a cornercorner with one RbO6 octahedra, corners with five SbO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Sb–O bond distances ranging from 1.93–2.12 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Ti4+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Sb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Sb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Sb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ti4+, and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Sb5+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNi5(BO5)2 by Materials Project

Ni5TiB2O10 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four NiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–60°. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. There are five inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three NiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Ni–O bond distances ranging from 1.90–2.22 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Ni–O bond distances ranging from 1.97–2.16 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Ni–O bond distances ranging from 1.94–2.20 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent NiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Ni–O bond distances ranging from 1.99–2.21 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of Ni–O bond distances ranging from 1.99–2.13 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ni2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+, two equivalent Ni2+, and one B3+ atom. In the fifth O2- site, O2- is bonded to five Ni2+ atoms to form ONi5 square pyramids that share corners with two equivalent OTi2Ni3 square pyramids, corners with three ONi4 tetrahedra, edges with three ONi5 square pyramids, and an edgeedge with one ONi4 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Ti4+ and three Ni2+ atoms to form OTi2Ni3 square pyramids that share corners with two equivalent ONi5 square pyramids, corners with three ONi4 tetrahedra, edges with three ONi5 square pyramids, and an edgeedge with one OTi2Ni2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, two equivalent Ni2+, and one B3+ atom. In the ninth O2- site, O2- is bonded to four Ni2+ atoms to form distorted ONi4 tetrahedra that share corners with three ONi5 square pyramids, corners with three ONi4 tetrahedra, and an edgeedge with one ONi5 square pyramid. In the tenth O2- site, O2- is bonded to two equivalent Ti4+ and two Ni2+ atoms to form distorted OTi2Ni2 tetrahedra that share corners with three ONi5 square pyramids, corners with three ONi4 tetrahedra, and an edgeedge with one OTi2Ni3 square pyramid.

36 MATERIALS SCIENCE↗