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DOE OSTI2020

Materials Data on Sr3Li3Cu3(PO4)4 by Materials Project

Li3Sr3Cu3(PO4)4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.53 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.90 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.95 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.08–2.35 Å. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.02 Å) and two longer (2.06 Å) Cu–O bond lengths. In the third Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.08–2.59 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Sr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two equivalent Sr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, two Sr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sr2+, one Cu1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sr2+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Sr2+, one Cu1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sr2+, one Cu1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sr2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Sr2+, one Cu1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Cu1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Sr2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sr2+, one Cu1+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sr2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Cu1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca11(ReO6)4 by Materials Project

Ca11Re4O24 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ca–O bond distances ranging from 2.37–2.43 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ca–O bond distances ranging from 2.37–2.44 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.53 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.55 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–3.03 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.61 Å. There are two inequivalent Re+6.50+ sites. In the first Re+6.50+ site, Re+6.50+ is bonded to six O2- atoms to form ReO6 octahedra that share edges with two CaO6 octahedra. There are a spread of Re–O bond distances ranging from 1.90–1.94 Å. In the second Re+6.50+ site, Re+6.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two CaO6 octahedra. The corner-sharing octahedra tilt angles range from 69–73°. There are a spread of Re–O bond distances ranging from 1.86–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Re+6.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Re+6.50+ atom. In the third O2- site, O2- is bonded to three Ca2+ and one Re+6.50+ atom to form distorted corner-sharing OCa3Re trigonal pyramids. In the fourth O2- site, O2- is bonded to three Ca2+ and one Re+6.50+ atom to form a mixture of distorted corner and edge-sharing OCa3Re tetrahedra. In the fifth O2- site, O2- is bonded to three Ca2+ and one Re+6.50+ atom to form a mixture of distorted corner and edge-sharing OCa3Re trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Re+6.50+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Re+6.50+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Re+6.50+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Re+6.50+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Re+6.50+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one Re+6.50+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Re+6.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2B2O5 by Materials Project

Co2B2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.18 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.32 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 1.36–1.43 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 1.35–1.42 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Co2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Co2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Co2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Si2S8I by Materials Project

Ce3(SiS4)2I crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Ce–S bond distances ranging from 2.94–3.11 Å. The Ce–I bond length is 3.49 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Ce–S bond distances ranging from 2.91–3.29 Å. The Ce–I bond length is 3.30 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. I1- is bonded in a 3-coordinate geometry to three Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Si2S8I by Materials Project

Sm3Si2S8I crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Sm–S bond distances ranging from 2.90–3.07 Å. The Sm–I bond length is 3.47 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Sm–S bond distances ranging from 2.87–3.34 Å. The Sm–I bond length is 3.21 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.12 Å) and one longer (2.14 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sm3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. I1- is bonded in a 1-coordinate geometry to three Sm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Si2S8I by Materials Project

Nd3Si2S8I crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Nd–S bond distances ranging from 2.90–3.32 Å. The Nd–I bond length is 3.26 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Nd–S bond distances ranging from 2.93–3.10 Å. The Nd–I bond length is 3.49 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. I1- is bonded in a 1-coordinate geometry to three Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPO4 by Materials Project

AlPO4 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. Al3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.83 Å. P5+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All P–O bond lengths are 2.17 Å. O2- is bonded in a 1-coordinate geometry to one Al3+, one P5+, and one O2- atom. The O–O bond length is 1.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2La6OsI12 by Materials Project

K2La6OsI12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.53–4.25 Å. There are three inequivalent La2+ sites. In the first La2+ site, La2+ is bonded to one Os2- and five I1- atoms to form a mixture of edge and corner-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. The La–Os bond length is 2.81 Å. There are a spread of La–I bond distances ranging from 3.22–3.49 Å. In the second La2+ site, La2+ is bonded to one Os2- and five I1- atoms to form a mixture of edge and corner-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. The La–Os bond length is 2.99 Å. There are a spread of La–I bond distances ranging from 3.24–3.59 Å. In the third La2+ site, La2+ is bonded to one Os2- and five I1- atoms to form a mixture of edge and corner-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Os bond length is 2.82 Å. There are a spread of La–I bond distances ranging from 3.23–3.47 Å. Os2- is bonded to six La2+ atoms to form OsLa6 octahedra that share edges with two equivalent IK2La2 trigonal pyramids. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one K1+ and two La2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to one K1+ and three La2+ atoms. In the third I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two La2+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to one K1+ and three La2+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one K1+ and three La2+ atoms. In the sixth I1- site, I1- is bonded to two equivalent K1+ and two La2+ atoms to form distorted IK2La2 trigonal pyramids that share corners with two equivalent IK2La2 trigonal pyramids and an edgeedge with one OsLa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Hf2As3)6 by Materials Project

Ba(Hf2As3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven As+2.78- atoms. There are a spread of Ba–As bond distances ranging from 3.38–3.78 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight As+2.78- atoms. There are a spread of Ba–As bond distances ranging from 3.20–3.90 Å. There are twenty-four inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.59–2.97 Å. In the second Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.53–3.14 Å. In the third Hf4+ site, Hf4+ is bonded to seven As+2.78- atoms to form distorted HfAs7 pentagonal bipyramids that share a cornercorner with one HfAs6 octahedra, a cornercorner with one HfAs6 pentagonal pyramid, and an edgeedge with one HfAs7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of Hf–As bond distances ranging from 2.62–3.02 Å. In the fourth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.56–3.05 Å. In the fifth Hf4+ site, Hf4+ is bonded to five As+2.78- atoms to form HfAs5 square pyramids that share a cornercorner with one HfAs6 octahedra, a cornercorner with one HfAs7 pentagonal bipyramid, a cornercorner with one HfAs6 pentagonal pyramid, and edges with two HfAs5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Hf–As bond distances ranging from 2.57–2.91 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to seven As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.60–3.41 Å. In the seventh Hf4+ site, Hf4+ is bonded in a 5-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.64–3.26 Å. In the eighth Hf4+ site, Hf4+ is bonded to five As+2.78- atoms to form distorted HfAs5 square pyramids that share a cornercorner with one HfAs7 pentagonal bipyramid, a cornercorner with one HfAs5 square pyramid, an edgeedge with one HfAs5 square pyramid, and a faceface with one HfAs6 pentagonal pyramid. There are a spread of Hf–As bond distances ranging from 2.52–2.86 Å. In the ninth Hf4+ site, Hf4+ is bonded to seven As+2.78- atoms to form distorted HfAs7 pentagonal bipyramids that share a cornercorner with one HfAs7 pentagonal bipyramid, edges with two HfAs6 octahedra, an edgeedge with one HfAs7 pentagonal bipyramid, and a faceface with one HfAs6 pentagonal pyramid. There are a spread of Hf–As bond distances ranging from 2.70–2.96 Å. In the tenth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.65–3.28 Å. In the eleventh Hf4+ site, Hf4+ is bonded to six As+2.78- atoms to form distorted HfAs6 octahedra that share corners with two HfAs7 pentagonal bipyramids, an edgeedge with one HfAs6 octahedra, and an edgeedge with one HfAs7 pentagonal bipyramid. There are a spread of Hf–As bond distances ranging from 2.67–3.00 Å. In the twelfth Hf4+ site, Hf4+ is bonded to five As+2.78- atoms to form HfAs5 square pyramids that share a cornercorner with one HfAs6 octahedra, a cornercorner with one HfAs5 square pyramid, an edgeedge with one HfAs6 pentagonal pyramid, and an edgeedge with one HfAs5 square pyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Hf–As bond distances ranging from 2.59–2.82 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to six As+2.78- atoms to form distorted HfAs6 pentagonal pyramids that share an edgeedge with one HfAs6 octahedra and faces with two HfAs7 pentagonal bipyramids. There are a spread of Hf–As bond distances ranging from 2.69–2.92 Å. In the fourteenth Hf4+ site, Hf4+ is bonded in a 5-coordinate geometry to five As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.68–2.74 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to seven As+2.78- atoms to form distorted HfAs7 pentagonal bipyramids that share a cornercorner with one HfAs6 octahedra, a cornercorner with one HfAs7 pentagonal bipyramid, corners with two HfAs5 square pyramids, a faceface with one HfAs6 octahedra, and a faceface with one HfAs6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of Hf–As bond distances ranging from 2.67–2.86 Å. In the sixteenth Hf4+ site, Hf4+ is bonded in a distorted pentagonal planar geometry to five As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.68–2.81 Å. In the seventeenth Hf4+ site, Hf4+ is bonded to six As+2.78- atoms to form HfAs6 octahedra that share corners with two HfAs5 square pyramids, an edgeedge with one HfAs6 octahedra, an edgeedge with one HfAs7 pentagonal bipyramid, an edgeedge with one HfAs6 pentagonal pyramid, and a faceface with one HfAs7 pentagonal bipyramid. There are a spread of Hf–As bond distances ranging from 2.71–2.80 Å. In the eighteenth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to eight As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.60–3.36 Å. In the nineteenth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.58–2.95 Å. In the twentieth Hf4+ site, Hf4+ is bonded in a 5-coordinate geometry to five As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.54–3.16 Å. In the twenty-first Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.64–3.05 Å. In the twenty-second Hf4+ site, Hf4+ is bonded in a 5-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.53–3.55 Å. In the twenty-third Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.56–3.16 Å. In the twenty-fourth Hf4+ site, Hf4+ is bonded to six As+2.78- atoms to form distorted HfAs6 pentagonal pyramids that share a cornercorner with one HfAs7 pentagonal bipyramid, a cornercorner with one HfAs5 square pyramid, an edgeedge with one HfAs5 square pyramid, and a faceface with one HfAs5 square pyramid. There are a spread of Hf–As bond distances ranging from 2.58–2.87 Å. There are thirty-six inequivalent As+2.78- sites. In the first As+2.78- site, As+2.78- is bonded in a distorted pentagonal planar geometry to one Ba2+ and four Hf4+ atoms. In the second As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to one Ba2+ and three Hf4+ atoms. In the third As+2.78- site, As+2.78- is bonded in a 6-coordinate geometry to four Hf4+ and two As+2.78- atoms. There are one shorter (2.54 Å) and one longer (2.57 Å) As–As bond lengths. In the fourth As+2.78- site, As+2.78- is bonded in a 2-coordinate geometry to one Ba2+, two Hf4+, and one As+2.78- atom. The As–As bond length is 2.49 Å. In the fifth As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to one Ba2+ and three Hf4+ atoms. In the sixth As+2.78- site, As+2.78- is bonded in a 3-coordinate geometry to three Hf4+ atoms. In the seventh As+2.78- site, As+2.78- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the eighth As+2.78- site, As+2.78- is bonded in a 3-coordinate geometry to four Hf4+ and one As+2.78- atom. The As–As bond length is 2.61 Å. In the ninth As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to one Ba2+ and three Hf4+ atoms. In the tenth As+2.78- site, As+2.78- is bonded in a 6-coordinate geometry to one Ba2+, four Hf4+, and one As+2.78- atom. In the eleventh As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to one Ba2+ and four Hf4+ atoms. In the twelfth As+2.78- site, As+2.78- is bonded to five Hf4+ atoms to form distorted corner-sharing AsHf5 trigonal bipyramids. In the thirteenth As+2.78- site, As+2.78- is bonded in a 3-coordinate geometry to four Hf4+ atoms. In the fourteenth As+2.78- site, As+2.78- is bonded in a distorted pentagonal planar geometry to five Hf4+ atoms. In the fifteenth As+2.78- site, As+2.78- is bonded to five Hf4+ atoms to form distorted AsHf5 trigonal bipyramids that share a cornercorner with one AsHf5 trigonal bipyramid and an edgeedge with one AsBaHf4 square pyramid. In the sixteenth As+2.78- site, As+2.78- is bonded to one Ba2+ and four Hf4+ atoms to form a mixture of distorted edge and corner-sharing AsBaHf4 square pyramids. In the seventeenth As+2.78- site, As+2.78- is bonded in a 6-coordinate geometry to one Ba2+ and six Hf4+ atoms. In the eighteenth As+2.78- site, As+2.78- is bonded in a 5-coordinate geometry to one Ba2+, three Hf4+, and one As+2.78- atom. The As–As bond length is 2.60 Å. In the nineteenth As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the twentieth As+2.78- site, As+2.78- is bonded in a 5-coordinate geometry to one Ba2+ and four Hf4+ atoms. In the twenty-first As+2.78- site, As+2.78- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the twenty-second As+2.78- site, As+2.78- is bonded in a 1-coordinate geometry to two Hf4+ and one As+2.78- atom. The As–As bond length is 2.66 Å. In the twenty-third As+2.78- site, As+2.78- is bonded to five Hf4+ atoms to form distorted corner-sharing AsHf5 square pyramids. In the twenty-fourth As+2.78- site, As+2.78- is bonded in a 6-coordinate geometry to one Ba2+, four Hf4+, and one As+2.78- atom. In the twenty-fifth As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to three Hf4+ and one As+2.78- atom. In the twenty-sixth As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the twenty-seventh As+2.78- site, As+2.78- is bonded to one Ba2+ and four Hf4+ atoms to form distorted corner-sharing AsBaHf4 square pyramids. In the twenty-eighth As+2.78- site, As+2.78- is bonded in a 2-coordinate geometry to one Ba2+, five Hf4+, and two As+2.78- atoms. The As–As bond length is 2.97 Å. In the twenty-ninth As+2.78- site, As+2.78- is bonded in a 5-coordinate geometry to six Hf4+ atoms. In the thirtieth As+2.78- site, As+2.78- is bonded in a 2-coordinate geometry to three Hf4+ atoms. In the thirty-first As+2.78- site, As+2.78- is bonded in a rectangular see-saw-like geometry to four Hf4+ atoms. In the thirty-second As+2.78- site, As+2.78- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms. In the thirty-third As+2.78- site, As+2.78- is bonded in a 3-coordinate geometry to three Hf4+ and one As+2.78- atom. In the thirty-fourth As+2.78- site, As+2.78- is bonded in a 6-coordinate geometry to four Hf4+ and two As+2.78- atoms. In the thirty-fifth As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the thirty-sixth As+2.78- site, As+2.78- is bonded in a 6-coordinate geometry to one Ba2+ and five Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AgF3 by Materials Project

Li2AgF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.63 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted edge-sharing LiF5 square pyramids. There are a spread of Li–F bond distances ranging from 1.92–2.10 Å. Ag1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.33–2.55 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to five Li1+ and one Ag1+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one Ag1+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4V6O21 by Materials Project

Y4V6O21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six VO6 octahedra. There are a spread of Y–O bond distances ranging from 2.13–2.58 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.05–2.88 Å. In the third Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with four YO8 hexagonal bipyramids and edges with six VO6 octahedra. There are a spread of Y–O bond distances ranging from 2.14–2.55 Å. In the fourth Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with four equivalent YO8 hexagonal bipyramids and edges with six VO6 octahedra. There are a spread of Y–O bond distances ranging from 2.16–2.53 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and edges with two YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of V–O bond distances ranging from 1.74–2.12 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of V–O bond distances ranging from 1.89–1.91 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of V–O bond distances ranging from 1.82–1.99 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and edges with six YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–51°. There is four shorter (1.88 Å) and two longer (1.95 Å) V–O bond length. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of V–O bond distances ranging from 1.75–2.05 Å. In the sixth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–44°. There is four shorter (1.90 Å) and two longer (1.91 Å) V–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two V5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Y3+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two V5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two V5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and two V5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Y3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Y3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Y3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two equivalent V5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two equivalent V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2RuSe4 by Materials Project

Mo2RuSe4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with two equivalent MoSe5 square pyramids, corners with two equivalent RuSe5 square pyramids, edges with two equivalent RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.69 Å. In the second Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with two equivalent MoSe5 square pyramids, corners with two equivalent RuSe5 square pyramids, edges with two equivalent RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.68 Å. Ru2+ is bonded to five Se2- atoms to form RuSe5 square pyramids that share corners with four MoSe5 square pyramids, an edgeedge with one RuSe5 square pyramid, and edges with four MoSe5 square pyramids. There are a spread of Ru–Se bond distances ranging from 2.49–2.65 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mo3+ and one Ru2+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Mo3+ and two equivalent Ru2+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Cu3(WO8)2 by Materials Project

Li4V3Cu3(WO8)2 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 three equivalent WO6 octahedra, corners with four CuO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two VO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Li–O bond distances ranging from 1.90–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one VO6 octahedra, corners with two CuO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 60–69°. There are a spread of Li–O bond distances ranging from 1.92–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with four VO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. There are three 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 two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one WO6 octahedra, edges with four CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of V–O bond distances ranging from 1.88–2.20 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 two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.95–2.12 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 two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of V–O bond distances ranging from 1.89–2.18 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one VO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of W–O bond distances ranging from 1.91–2.04 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of W–O bond distances ranging from 1.86–2.10 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one WO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cu–O bond distances ranging from 1.94–2.48 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one WO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cu–O bond distances ranging from 1.94–2.50 Å. In the third Cu1+ site, Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cu–O bond distances ranging from 1.96–2.25 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.33+, one W6+, and one Cu1+ atom. In the second O2- site, O2- is bonded to one Li1+, one W6+, and two Cu1+ atoms to form a mixture of distorted edge and corner-sharing OLiCu2W tetrahedra. In the third O2- site, O2- is bonded to one Li1+, one V+4.33+, and two Cu1+ atoms to form distorted OLiVCu2 tetrahedra that share corners with four OLiVCu2 tetrahedra, a cornercorner with one OLiV2W trigonal pyramid, and an edgeedge with one OLiCu2W tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one V+4.33+, and two Cu1+ atoms to form corner-sharing OLiVCu2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two V+4.33+, and one Cu1+ atom to form OLiV2Cu tetrahedra that share corners with two equivalent OLiVCuW tetrahedra and corners with two equivalent OLiV2W trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.33+, one W6+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.33+, one W6+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.33+, one W6+, and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Cu1+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one W6+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one V+4.33+, one W6+, and one Cu1+ atom to form distorted OLiVCuW tetrahedra that share corners with three OLiVCu2 tetrahedra, a cornercorner with one OLiV2W trigonal pyramid, and an edgeedge with one OLiV2W trigonal pyramid. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.33+, one W6+, and one Cu1+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.33+, one W6+, and one Cu1+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two V+4.33+, and one W6+ atom to form distorted OLiV2W trigonal pyramids that share corners with four OLiVCu2 tetrahedra and an edgeedge with one OLiVCuW tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.33+, one W6+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Al2P2O8F3 by Materials Project

Na3Al2P2O8F3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.46 Å. There are two shorter (2.45 Å) and one longer (2.51 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.50 Å. There are a spread of Na–F bond distances ranging from 2.43–2.47 Å. In the third Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 pentagonal pyramids that share corners with six AlO4F2 octahedra and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Na–O bond distances ranging from 2.46–2.55 Å. There are one shorter (2.38 Å) and one longer (2.40 Å) Na–F bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share a cornercorner with one AlO4F2 octahedra, corners with three equivalent NaO4F2 pentagonal pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. There is one shorter (1.85 Å) and one longer (1.89 Å) Al–F bond length. In the second Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share a cornercorner with one AlO4F2 octahedra, corners with three equivalent NaO4F2 pentagonal pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. There is one shorter (1.84 Å) and one longer (1.89 Å) Al–F bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4F2 octahedra and an edgeedge with one NaO4F2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 42–44°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4F2 octahedra and an edgeedge with one NaO4F2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 42–43°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and two Al3+ atoms. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti5Nb3O16 by Materials Project

Li4Ti5Nb3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm 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 NbO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–O bond distances ranging from 1.94–1.99 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 1.80–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.80–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four NbO6 octahedra and corners with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Li–O bond distances ranging from 1.88–2.02 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.99–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ti–O bond distances ranging from 1.92–2.20 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four equivalent NbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.99–2.16 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 2.01–2.11 Å. There are two inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, and edges with five TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Nb–O bond distances ranging from 2.06–2.09 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, edges with three TiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Nb–O bond distances ranging from 2.09–2.23 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Nb+2.67+ atom. In the second O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Nb+2.67+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Nb+2.67+ atom to form distorted corner-sharing OLiTi2Nb tetrahedra. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, one Ti4+, and two equivalent Nb+2.67+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Nb+2.67+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Nb tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Nb+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Nb+2.67+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, and two equivalent Nb+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Nb+2.67+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, and two equivalent Nb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2BO5 by Materials Project

LiV2BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.14 Å) and four longer (2.17 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (2.14 Å) and two longer (2.17 Å) Li–O bond lengths. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of V–O bond distances ranging from 1.93–2.13 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–58°. There are a spread of V–O bond distances ranging from 2.02–2.19 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V3+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three V3+ atoms to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent V3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three V3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Co3Sn5O16 by Materials Project

Li4Co3Sn5O16 is Spinel-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 CoO6 octahedra and corners with seven SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Li–O bond distances ranging from 1.94–2.15 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 1.78–2.20 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with five SnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–O bond distances ranging from 1.85–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO6 octahedra and corners with eight SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.97–2.13 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four LiO4 tetrahedra, and edges with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with three SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Co–O bond distances ranging from 1.93–2.05 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with three SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Co–O bond distances ranging from 2.06–2.20 Å. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four CoO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Sn–O bond distances ranging from 2.02–2.26 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Sn–O bond distances ranging from 2.03–2.16 Å. In the fifth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Sn–O bond distances ranging from 2.08–2.17 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co+2.67+, and two Sn4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Sn4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co+2.67+, and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Co+2.67+, and two Sn4+ atoms to form distorted corner-sharing OLiCoSn2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Co+2.67+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co+2.67+, and two Sn4+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one Co+2.67+, and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OLiCoSn2 tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Co+2.67+, and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OLiCoSn2 tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Sn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+2.67+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co+2.67+, and two Sn4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co+2.67+, and two Sn4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+2.67+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co+2.67+, and two Sn4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+2.67+, and one Sn4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co+2.67+, and two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti5V3O16 by Materials Project

Li4Ti5V3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm 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 VO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is three shorter (1.98 Å) and one longer (2.00 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Li–O bond distances ranging from 1.82–2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with five TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. 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 VO6 octahedra and corners with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are three shorter (1.99 Å) and one longer (2.01 Å) Li–O bond lengths. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent VO6 octahedra, edges with three TiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ti–O bond distances ranging from 1.89–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent VO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.23 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four equivalent VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.89–2.19 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent TiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ti–O bond distances ranging from 1.88–2.20 Å. There are two inequivalent V+2.67+ sites. In the first V+2.67+ site, V+2.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with five TiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 2.05–2.13 Å. In the second V+2.67+ site, V+2.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent VO6 octahedra, edges with three TiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one V+2.67+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Ti4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one V+2.67+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one V+2.67+ atom to form corner-sharing OLiTi2V tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent V+2.67+ atoms to form corner-sharing OLiTiV2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two Ti4+, and one V+2.67+ atom to form a mixture of distorted corner and edge-sharing OLiTi2V tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent V+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one V+2.67+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent V+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one V+2.67+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent V+2.67+ atoms to form corner-sharing OLiTiV2 tetrahedra.

36 MATERIALS SCIENCE↗