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DOE OSTI2020

Materials Data on Cd4Bi2O7 by Materials Project

Cd4Bi2O7 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form distorted CdO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one CdO5 square pyramid, a cornercorner with one BiO5 square pyramid, a cornercorner with one CdO5 trigonal bipyramid, an edgeedge with one BiO6 pentagonal pyramid, and an edgeedge with one BiO5 square pyramid. There are a spread of Cd–O bond distances ranging from 2.24–2.32 Å. In the second Cd2+ site, Cd2+ is bonded to five O2- atoms to form CdO5 trigonal bipyramids that share a cornercorner with one BiO6 octahedra, corners with two BiO5 square pyramids, a cornercorner with one CdO4 tetrahedra, a cornercorner with one CdO5 trigonal bipyramid, a cornercorner with one CdO4 trigonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Cd–O bond distances ranging from 2.28–2.37 Å. In the third Cd2+ site, Cd2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.19–2.31 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.53 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.98 Å. In the sixth Cd2+ site, Cd2+ is bonded to four O2- atoms to form distorted CdO4 trigonal pyramids that share a cornercorner with one BiO6 pentagonal pyramid, corners with three BiO5 square pyramids, corners with two CdO5 trigonal bipyramids, and an edgeedge with one BiO6 pentagonal pyramid. There are a spread of Cd–O bond distances ranging from 2.16–2.38 Å. In the seventh Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share a cornercorner with one BiO6 octahedra, a cornercorner with one CdO5 square pyramid, a cornercorner with one CdO5 trigonal bipyramid, a cornercorner with one CdO4 trigonal pyramid, an edgeedge with one CdO6 octahedra, an edgeedge with one BiO6 pentagonal pyramid, and an edgeedge with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of Cd–O bond distances ranging from 2.25–2.52 Å. In the eighth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share a cornercorner with one CdO5 square pyramid, corners with two BiO5 square pyramids, an edgeedge with one BiO6 octahedra, and an edgeedge with one CdO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.26–2.54 Å. In the ninth Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 square pyramids that share a cornercorner with one CdO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one BiO5 square pyramid, a cornercorner with one CdO4 tetrahedra, a cornercorner with one CdO5 trigonal bipyramid, an edgeedge with one BiO6 pentagonal pyramid, and an edgeedge with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 25°. There are a spread of Cd–O bond distances ranging from 2.21–2.45 Å. In the tenth Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.37 Å. In the eleventh Cd2+ site, Cd2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.19–2.36 Å. In the twelfth Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.09–2.35 Å. In the thirteenth Cd2+ site, Cd2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.15–2.41 Å. In the fourteenth Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.84 Å. In the fifteenth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.53 Å. In the sixteenth Cd2+ site, Cd2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.39 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one BiO5 square pyramid, a cornercorner with one CdO4 trigonal pyramid, an edgeedge with one CdO5 square pyramid, an edgeedge with one BiO5 square pyramid, an edgeedge with one CdO4 tetrahedra, and an edgeedge with one CdO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.25–2.63 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BiO6 pentagonal pyramid, corners with two BiO5 square pyramids, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.24 Å. In the third Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one CdO5 square pyramid, a cornercorner with one CdO4 tetrahedra, a cornercorner with one CdO4 trigonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Bi–O bond distances ranging from 2.21–2.42 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one CdO6 octahedra, a cornercorner with one BiO6 octahedra, a cornercorner with one CdO5 trigonal bipyramid, and a cornercorner with one CdO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Bi–O bond distances ranging from 2.13–2.40 Å. In the fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one CdO6 octahedra, a cornercorner with one CdO5 trigonal bipyramid, a cornercorner with one CdO4 trigonal pyramid, an edgeedge with one BiO6 pentagonal pyramid, an edgeedge with one CdO5 square pyramid, an edgeedge with one CdO4 tetrahedra, an edgeedge with one CdO5 trigonal bipyramid, and a faceface with one BiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 74°. There are a spread of Bi–O bond distances ranging from 2.17–2.56 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share a cornercorner with one BiO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one CdO5 square pyramid, a cornercorner with one CdO4 tetrahedra, an edgeedge with one BiO5 square pyramid, an edgeedge with one CdO5 trigonal bipyramid, an edgeedge with one CdO4 trigonal pyramid, and a faceface with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Bi–O bond distances ranging from 2.18–2.74 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.41 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.82 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form OCd3Bi tetrahedra that share corners with five OCd3Bi tetrahedra, corners with three OCd2Bi2 trigonal pyramids, and an edgeedge with one OCd2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two Cd2+ and two Bi3+ atoms to form distorted OCd2Bi2 tetrahedra that share corners with two OCd3Bi tetrahedra, corners with two OCd4Bi trigonal bipyramids, corners with two OCd2Bi2 trigonal pyramids, edges with two OCd3Bi tetrahedra, and an edgeedge with one OCd3Bi trigonal pyramid. In the third O2- site, O2- is bonded to four Cd2+ atoms to form OCd4 tetrahedra that share corners with five OCd2Bi2 tetrahedra, corners with two OCd4Bi trigonal bipyramids, a cornercorner with one OCd3Bi trigonal pyramid, and edges with two OCd3Bi trigonal pyramids. In the fourth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form OCd3Bi tetrahedra that share corners with two OCd2Bi2 tetrahedra, corners with two OCd4Bi trigonal bipyramids, corners with three OCd2Bi2 trigonal pyramids, and an edgeedge with one OCd2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form OCd3Bi trigonal pyramids that share corners with five OCd3Bi tetrahedra, a cornercorner with one OCd4Bi trigonal bipyramid, corners with two OCd2Bi2 trigonal pyramids, and an edgeedge with one OCd2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to two Cd2+ and two Bi3+ atoms to form distorted OCd2Bi2 trigonal pyramids that share corners with six OCd2Bi2 tetrahedra, a cornercorner with one OCd4Bi trigonal bipyramid, corners with two OCd3Bi trigonal pyramids, and an edgeedge with one OCd4Bi trigonal bipyramid. In the tenth O2- site, O2- is bonded to two Cd2+ and two Bi3+ atoms to form distorted OCd2Bi2 tetrahedra that share corners with three OCd2Bi2 tetrahedra, corners with three OCd2Bi2 trigonal pyramids, an edgeedge with one OCd3Bi tetrahedra, and an edgeedge with one OCd3Bi2 trigonal bipyramid. In the eleventh O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form distorted OCd3Bi tetrahedra that share corners with four OCd3Bi tetrahedra, a cornercorner with one OCd4Bi trigonal bipyramid, corners with three OCd3Bi trigonal pyramids, an edgeedge with one OCdBi3 tetrahedra, and an edgeedge with one OCd3Bi trigonal pyramid. In the twelfth O2- site, O2- is bonded to four Cd2+ and one Bi3+ atom to form distorted OCd4Bi trigonal bipyramids that share corners with three OCd3Bi tetrahedra, corners with two OCd2Bi2 trigonal pyramids, an edgeedge with one OCd4Bi trigonal bipyramid, and an edgeedge with one OCd3Bi trigonal pyramid. In the thirteenth O2- site, O2- is bonded to four Cd2+ and one Bi3+ atom to form OCd4Bi trigonal bipyramids that share corners with three OCd3Bi tetrahedra, corners with two OCd3Bi trigonal pyramids, an edgeedge with one OCd2Bi2 tetrahedra, edges with two OCd4Bi trigonal bipyramids, and an edgeedge with one OCd2Bi2 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form distorted OCd3Bi trigonal pyramids that share corners with four OCd2Bi2 tetrahedra, a cornercorner with one OCd4Bi trigonal bipyramid, corners with two OCd2Bi2 trigonal pyramids, edges with two OCd3Bi tetrahedra, and an edgeedge with one OCd3Bi2 trigonal bipyramid. In the fifteenth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form OCd3Bi tetrahedra that share corners with three OCd3Bi tetrahedra, a cornercorner with one OCd3Bi2 trigonal bipyramid, and a cornercorner with one OCd2Bi2 trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Cd2+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form distorted OCd3Bi trigonal

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Ge(PS6)2 by Materials Project

Li10GeP2S12 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.50–3.19 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, an edgeedge with one GeS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.51–3.11 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two equivalent PS4 tetrahedra, corners with three LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one GeS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Li–S bond distances ranging from 2.56–3.01 Å. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, corners with four LiS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one GeS4 tetrahedra, an edgeedge with one PS4 tetrahedra, edges with four LiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.52–2.83 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with two PS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, an edgeedge with one GeS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Li–S bond distances ranging from 2.35–2.47 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.51–3.22 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one LiS6 octahedra, corners with two PS4 tetrahedra, corners with four LiS4 tetrahedra, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, and an edgeedge with one GeS4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Li–S bond distances ranging from 2.41–2.51 Å. In the eighth Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two PS4 tetrahedra, corners with six LiS4 tetrahedra, edges with two LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, an edgeedge with one GeS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Li–S bond distances ranging from 2.54–3.10 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS6 octahedra, a cornercorner with one GeS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Li–S bond distances ranging from 2.37–2.50 Å. In the tenth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with three LiS6 octahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one PS4 tetrahedra, and edges with two LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–41°. There are a spread of Li–S bond distances ranging from 2.43–2.88 Å. In the eleventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four LiS6 octahedra, a cornercorner with one GeS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–68°. There are a spread of Li–S bond distances ranging from 2.36–2.60 Å. In the twelfth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two LiS6 octahedra, corners with two PS4 tetrahedra, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one GeS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Li–S bond distances ranging from 2.47–2.65 Å. In the thirteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two GeS4 tetrahedra, corners with three LiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, edges with two LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.53 Å. In the fourteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with two PS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one GeS4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Li–S bond distances ranging from 2.41–2.56 Å. In the fifteenth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one LiS6 octahedra, a cornercorner with one GeS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–S bond distances ranging from 2.38–2.48 Å. In the sixteenth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one PS4 tetrahedra, corners with two GeS4 tetrahedra, corners with seven LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.92 Å. In the seventeenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two GeS4 tetrahedra, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Li–S bond distances ranging from 2.45–2.54 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.43–2.64 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.97 Å. In the twentieth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one LiS6 octahedra, a cornercorner with one GeS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with three LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 69°. There are a spread of Li–S bond distances ranging from 2.48–2.58 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, edges with two LiS6 octahedra, and edges with two LiS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.25 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four LiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, edges with two LiS6 octahedra, and edges with two LiS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.22–2.27 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with five LiS6 octahedra and corners with five LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three LiS6 octahedra, corners with three LiS4 tetrahedra, edges with two LiS4 tetrahedra, and edges with two LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–57°. There are a spread of P–S bond distances ranging from 2.04–2.06 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, and edges with two LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two LiS4 tetrahedra, edges with three LiS6 octahedra, and edges with two LiS4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four Li1+ and one P5+ atom. In the second S2- site, S2- is bonded to four Li1+ and one P5+ atom to form distorted SLi4P square pyramids that share corners with three SLi4P trigonal bipyramids, corners with two SLi3P trigonal pyramids, an edgeedge with one SLi4Ge square pyramid, and edges with two SLi4P trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the seventh S2- site, S2- is bonded to four Li1+ and one P5+ atom to form distorted SLi4P trigonal bipyramids that share corners with four SLi3P trigonal pyramids, an edgeedge with one SLi4P square pyramid, and edges with two SLi4P trigonal bipyramids. In the eighth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted SLi3P trigonal pyramids that share a cornercorner with one SLi4P square pyramid, corners with three SLi4P trigonal bipyramids, corners with four SLi3P trigonal pyramids, and an edgeedge with one SLi4Ge trigonal bipyramid. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Si(PS6)2 by Materials Project

Li10SiP2S12 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.47–3.20 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, an edgeedge with one SiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.51–3.12 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two equivalent PS4 tetrahedra, corners with three LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one SiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and edges with two LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Li–S bond distances ranging from 2.55–2.99 Å. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, corners with three LiS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one SiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, edges with four LiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.50–2.84 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with two PS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, an edgeedge with one SiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–60°. There are a spread of Li–S bond distances ranging from 2.35–2.47 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.51–3.21 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.49 Å. In the eighth Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two PS4 tetrahedra, corners with six LiS4 tetrahedra, edges with two LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, an edgeedge with one SiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Li–S bond distances ranging from 2.53–3.09 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS6 octahedra, a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Li–S bond distances ranging from 2.37–2.50 Å. In the tenth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with three LiS6 octahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, corners with three LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one PS4 tetrahedra, and edges with two LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–44°. There are a spread of Li–S bond distances ranging from 2.43–2.92 Å. In the eleventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four LiS6 octahedra, a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–67°. There are a spread of Li–S bond distances ranging from 2.36–2.60 Å. In the twelfth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two LiS6 octahedra, corners with two PS4 tetrahedra, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one SiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Li–S bond distances ranging from 2.45–2.66 Å. In the thirteenth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with two SiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, edges with two LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.55 Å. In the fourteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with two PS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one SiS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Li–S bond distances ranging from 2.41–2.56 Å. In the fifteenth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one LiS6 octahedra, a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–S bond distances ranging from 2.37–2.49 Å. In the sixteenth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one PS4 tetrahedra, corners with two SiS4 tetrahedra, corners with six LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.92 Å. In the seventeenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two SiS4 tetrahedra, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Li–S bond distances ranging from 2.46–2.57 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.63 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.97 Å. In the twentieth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one LiS6 octahedra, a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 69°. There are a spread of Li–S bond distances ranging from 2.47–2.58 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, edges with two LiS6 octahedra, and edges with two LiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.14–2.16 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four LiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, edges with two LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.13–2.17 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with five LiS6 octahedra and corners with four LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–56°. There are a spread of P–S bond distances ranging from 2.03–2.07 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three LiS6 octahedra, corners with three LiS4 tetrahedra, edges with two LiS4 tetrahedra, and edges with two LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, and edges with two LiS4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.07 Å) P–S bond lengths. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two LiS4 tetrahedra, edges with three LiS6 octahedra, and edges with two LiS4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four Li1+ and one P5+ atom. In the second S2- site, S2- is bonded to four Li1+ and one P5+ atom to form distorted SLi4P square pyramids that share corners with three SLi4P trigonal bipyramids, corners with two SLi3P trigonal pyramids, and edges with three SLi4P trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the seventh S2- site, S2- is bonded to four Li1+ and one P5+ atom to form distorted SLi4P trigonal bipyramids that share corners with four SLi3P trigonal pyramids, an edgeedge with one SLi4P square pyramid, and edges with two SLi4P trigonal bipyramids. In the eighth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted SLi3P trigonal pyramids that share a cornercorner with one SLi4P square pyramid, corners with three SLi4P trigonal bipyramids, corners with four SLi3P trigonal pyramids, and an edgeedge with one SLi4Si trigonal bipyramid. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the twelfth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form SLi3P trigonal pyramids that share a cornercorner with one SLi4P square pyramid, corners with two SLi4Si trigonal bipyramids, corners with two equivalent SLi3

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Sn(PS6)2 by Materials Project

Li10SnP2S12 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.54–3.21 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.51–3.13 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two equivalent PS4 tetrahedra, corners with three LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one SnS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–S bond distances ranging from 2.56–3.09 Å. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, corners with four LiS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one SnS4 tetrahedra, an edgeedge with one PS4 tetrahedra, edges with four LiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.57–2.84 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with two PS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, an edgeedge with one SnS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Li–S bond distances ranging from 2.37–2.55 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.54–3.27 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one LiS6 octahedra, corners with two PS4 tetrahedra, corners with four LiS4 tetrahedra, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Li–S bond distances ranging from 2.42–2.58 Å. In the eighth Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two PS4 tetrahedra, corners with six LiS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, an edgeedge with one SnS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–S bond distances ranging from 2.55–3.14 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS6 octahedra, a cornercorner with one SnS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Li–S bond distances ranging from 2.40–2.52 Å. In the tenth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with two equivalent LiS6 octahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent SnS4 tetrahedra, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one PS4 tetrahedra, and edges with two LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Li–S bond distances ranging from 2.46–2.92 Å. In the eleventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four LiS6 octahedra, a cornercorner with one SnS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–68°. There are a spread of Li–S bond distances ranging from 2.39–2.63 Å. In the twelfth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS6 octahedra, corners with two PS4 tetrahedra, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one SnS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–72°. There are a spread of Li–S bond distances ranging from 2.51–2.67 Å. In the thirteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two SnS4 tetrahedra, corners with three LiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, edges with two LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.54 Å. In the fourteenth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with two PS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.64 Å. In the fifteenth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.48 Å. In the sixteenth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one PS4 tetrahedra, corners with two SnS4 tetrahedra, corners with seven LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.96 Å. In the seventeenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two SnS4 tetrahedra, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Li–S bond distances ranging from 2.43–2.57 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.45–2.67 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–3.00 Å. In the twentieth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with three LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.51–2.60 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 four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, and edges with two LiS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.39–2.42 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four LiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, edges with two LiS6 octahedra, and edges with two LiS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.39–2.44 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three LiS6 octahedra and corners with five LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three LiS6 octahedra, corners with three LiS4 tetrahedra, edges with two LiS4 tetrahedra, and edges with two LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–57°. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with two LiS5 trigonal bipyramids, and edges with two LiS4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.08 Å) P–S bond lengths. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two LiS4 tetrahedra, edges with three LiS6 octahedra, and edges with two LiS4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four Li1+ and one P5+ atom. In the second S2- site, S2- is bonded to four Li1+ and one P5+ atom to form distorted SLi4P square pyramids that share corners with three SLi4P trigonal bipyramids, corners with two SLi3P trigonal pyramids, an edgeedge with one SLi4Sn square pyramid, and edges with two SLi4P trigonal bipyramids. In the third S2- site, S2- is bonded to four Li1+ and one P5+ atom to form distorted SLi4P trigonal bipyramids that share a cornercorner with one SLi4Sn trigonal bipyramid and a cornercorner with one SLi3P trigonal pyramid. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the seventh S2- site, S2- is bonded to four Li1+ and one P5+ atom to form distorted SLi4P trigonal bipyramids that share corners with four SLi3P trigonal pyramids, an edgeedge with one SLi4P square pyramid, and edges with two SLi4P trigonal bipyramids. In the eighth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted SLi3P trigonal pyramids that share a cornercorner with one SLi4P square pyramid, corners with three SLi4P trigonal bipyramids, corners with four SLi3P trigonal pyramids, and an edgeedge with one SLi4Sn trigonal bipyramid. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sn4+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sn4+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the twelfth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form SLi3P trigonal pyramids that share corners with two SLi4Sn square pyramids, a cornercorner with one SLi4Sn trigonal bipyramid, corners with two equivalent SLi3P trigonal pyramids, and an edgeedge with one SLi3P trigonal pyramid. In the thirteenth S2- site, S2- is bonded to four Li1+ and one P5+ atom to form distorted SLi4P trig

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Ge(PSe6)2 by Materials Project

Li10Ge(PSe6)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.64–2.84 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.65–3.30 Å. In the third Li1+ site, Li1+ is bonded to six Se2- atoms to form distorted LiSe6 octahedra that share a cornercorner with one LiSe6 octahedra, corners with two equivalent PSe4 tetrahedra, corners with three LiSe4 tetrahedra, corners with two equivalent LiSe5 trigonal bipyramids, an edgeedge with one GeSe4 tetrahedra, an edgeedge with one PSe4 tetrahedra, and edges with two LiSe4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–Se bond distances ranging from 2.67–3.21 Å. In the fourth Li1+ site, Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent PSe4 tetrahedra, corners with four LiSe4 tetrahedra, an edgeedge with one LiSe6 octahedra, an edgeedge with one GeSe4 tetrahedra, an edgeedge with one PSe4 tetrahedra, edges with four LiSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. There are a spread of Li–Se bond distances ranging from 2.68–3.01 Å. In the fifth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent LiSe6 octahedra, corners with two equivalent LiSe4 tetrahedra, corners with two PSe4 tetrahedra, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, an edgeedge with one GeSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 18–61°. There are a spread of Li–Se bond distances ranging from 2.48–2.61 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.65–3.39 Å. In the seventh Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share a cornercorner with one LiSe6 octahedra, corners with two LiSe4 tetrahedra, corners with two PSe4 tetrahedra, corners with two LiSe5 trigonal bipyramids, an edgeedge with one LiSe6 octahedra, and an edgeedge with one GeSe4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Li–Se bond distances ranging from 2.55–2.64 Å. In the eighth Li1+ site, Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share a cornercorner with one LiSe6 octahedra, corners with two PSe4 tetrahedra, corners with six LiSe4 tetrahedra, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, an edgeedge with one GeSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–Se bond distances ranging from 2.69–3.22 Å. In the ninth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two LiSe6 octahedra, a cornercorner with one GeSe4 tetrahedra, a cornercorner with one PSe4 tetrahedra, corners with two equivalent LiSe4 tetrahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–71°. There are a spread of Li–Se bond distances ranging from 2.50–2.64 Å. In the tenth Li1+ site, Li1+ is bonded to five Se2- atoms to form LiSe5 trigonal bipyramids that share corners with two equivalent LiSe6 octahedra, a cornercorner with one PSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, corners with three LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one PSe4 tetrahedra, and edges with two LiSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Li–Se bond distances ranging from 2.56–3.03 Å. In the eleventh Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with four LiSe6 octahedra, a cornercorner with one GeSe4 tetrahedra, a cornercorner with one PSe4 tetrahedra, corners with two equivalent LiSe4 tetrahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–68°. There are a spread of Li–Se bond distances ranging from 2.49–2.74 Å. In the twelfth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two LiSe6 octahedra, corners with two PSe4 tetrahedra, corners with four LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one GeSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–73°. There are a spread of Li–Se bond distances ranging from 2.61–2.80 Å. In the thirteenth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two GeSe4 tetrahedra, corners with three LiSe4 tetrahedra, corners with three LiSe5 trigonal bipyramids, edges with two LiSe6 octahedra, and an edgeedge with one PSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.58–2.67 Å. In the fourteenth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent LiSe4 tetrahedra, corners with two PSe4 tetrahedra, corners with two equivalent LiSe5 trigonal bipyramids, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.54–2.71 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.51–2.61 Å. In the sixteenth Li1+ site, Li1+ is bonded to five Se2- atoms to form distorted LiSe5 trigonal bipyramids that share a cornercorner with one PSe4 tetrahedra, corners with two GeSe4 tetrahedra, corners with seven LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.61–3.06 Å. In the seventeenth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent LiSe6 octahedra, corners with two GeSe4 tetrahedra, corners with four LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Li–Se bond distances ranging from 2.60–2.68 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.55–2.78 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.55–3.12 Å. In the twentieth Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share a cornercorner with one GeSe4 tetrahedra, a cornercorner with one PSe4 tetrahedra, corners with three LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, an edgeedge with one PSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. There are a spread of Li–Se bond distances ranging from 2.62–2.71 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with four LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, and edges with two LiSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.38–2.41 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with three LiSe4 tetrahedra, corners with three LiSe5 trigonal bipyramids, edges with two LiSe6 octahedra, and edges with two LiSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.38–2.42 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with three LiSe6 octahedra and corners with four LiSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–Se bond distances ranging from 2.20–2.25 Å. In the second P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with three LiSe6 octahedra, corners with three LiSe4 tetrahedra, edges with two LiSe4 tetrahedra, and edges with two LiSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–58°. There are a spread of P–Se bond distances ranging from 2.21–2.25 Å. In the third P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two LiSe4 tetrahedra, corners with two LiSe5 trigonal bipyramids, and an edgeedge with one LiSe4 tetrahedra. All P–Se bond lengths are 2.24 Å. In the fourth P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two LiSe4 tetrahedra, edges with three LiSe6 octahedra, and edges with two LiSe4 tetrahedra. There are three shorter (2.23 Å) and one longer (2.24 Å) P–Se bond lengths. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the second Se2- site, Se2- is bonded to four Li1+ and one P5+ atom to form distorted SeLi4P square pyramids that share a cornercorner with one SeLi4P square pyramid, corners with two SeLi4P trigonal bipyramids, a cornercorner with one SeLi3P trigonal pyramid, an edgeedge with one SeLi4Ge square pyramid, and edges with two SeLi4P trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded to four Li1+ and one P5+ atom to form distorted SeLi4P trigonal bipyramids that share corners with two SeLi3P trigonal pyramids, an edgeedge with one SeLi4P square pyramid, and edges with two SeLi4P trigonal bipyramids. In the eighth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Li1+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Li1+ and one Ge4+ atom. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the twelfth Se2- site, Se2- is bonded to three Li1+ and one P5+ atom to form SeLi3P trigonal pyramids that share corners with two SeLi4Ge square pyramids, a cornercorner with one SeLi4Ge trigonal bipyramid, and an edgeedge with one SeLi3P trigonal pyramid. In the thirteenth Se2- site, Se2- is bonded to four Li1+ and one P5+ atom to form distorted SeLi4P trigonal bipyramids that share corners with two SeLi4Ge square pyramids, a cornercorner with one SeLi4Ge trigonal bipyramid, edges with two SeLi4P square pyramids, edges with two SeLi4P trigonal bipyramids, and an edgeedge with one SeLi3P trigonal pyramid. In the fourteenth Se2- site, Se2- is bonded to three Li1+ and one P5+ atom to form SeLi3P trigonal pyramids that share a cornercorner with one SeLi4Ge square pyramid, corners with two Se

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Ge(PO6)2 by Materials Project

Li10Ge(PO6)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.40 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.57 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one GeO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.24 Å. In the sixth 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 1.88–2.77 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO6 octahedra, corners with two PO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Li–O bond distances ranging from 1.87–2.29 Å. In the eighth 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 2.00–2.51 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one GeO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Li–O bond distances ranging from 1.90–2.08 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.45 Å. In the eleventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.50 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 1.92–2.64 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two GeO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the fourteenth 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 1.99–2.57 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the sixteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.16 Å. In the seventeenth 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 1.91–2.19 Å. In the eighteenth 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 2.01–2.13 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.50 Å. In the twentieth 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 1.93–2.39 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ge–O bond distances ranging from 1.77–1.80 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 corners with two LiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twenty-four 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 4-coordinate geometry to four Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form OLi3P tetrahedra that share a cornercorner with one OLi4Ge trigonal bipyramid, a cornercorner with one OLi4Ge trigonal pyramid, and an edgeedge with one OLi3P tetrahedra. In the thirteenth O2- site, O2- is bonded to four Li1+ and one P5+ atom to form distorted OLi4P trigonal bipyramids that share a cornercorner with one OLi4Ge trigonal bipyramid, a cornercorner with one OLi4Ge trigonal pyramid, and an edgeedge with one OLi3P trigonal pyramid. In the fourteenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P trigonal pyramids that share a cornercorner with one OLi4Ge trigonal bipyramid, a cornercorner with one OLi4Ge trigonal pyramid, and an edgeedge with one OLi4P trigonal bipyramid. In the fifteenth O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form distorted OLi4Ge trigonal bipyramids that share a cornercorner with one OLi3P tetrahedra and an edgeedge with one OLi4Ge trigonal bipyramid. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with three OLi4Ge trigonal bipyramids and an edgeedge with one OLi3P tetrahedra. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form distorted OLi4Ge trigonal pyramids that share a cornercorner with one OLi3P tetrahedra, a cornercorner with one OLi4P trigonal bipyramid, and a cornercorner with one OLi3P trigonal pyramid. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the twenty-second O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form distorted OLi4Ge trigonal bipyramids that share corners with three OLi3P tetrahedra, a cornercorner with one OLi4P trigonal bipyramid, a cornercorner with one OLi3P trigonal pyramid, and an edgeedge with one OLi4Ge trigonal bipyramid. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Sn(PSe6)2 by Materials Project

Li10Sn(PSe6)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.67–2.85 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.64–3.30 Å. In the third Li1+ site, Li1+ is bonded to six Se2- atoms to form distorted LiSe6 octahedra that share a cornercorner with one LiSe6 octahedra, corners with two equivalent PSe4 tetrahedra, corners with three LiSe4 tetrahedra, corners with two equivalent LiSe5 trigonal bipyramids, an edgeedge with one SnSe4 tetrahedra, an edgeedge with one PSe4 tetrahedra, and edges with three LiSe4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–Se bond distances ranging from 2.67–3.28 Å. In the fourth Li1+ site, Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent PSe4 tetrahedra, corners with four LiSe4 tetrahedra, an edgeedge with one LiSe6 octahedra, an edgeedge with one SnSe4 tetrahedra, an edgeedge with one PSe4 tetrahedra, edges with four LiSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. There are a spread of Li–Se bond distances ranging from 2.73–3.00 Å. In the fifth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent LiSe6 octahedra, corners with two equivalent LiSe4 tetrahedra, corners with two PSe4 tetrahedra, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, an edgeedge with one SnSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 18–63°. There are a spread of Li–Se bond distances ranging from 2.49–2.67 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.67–3.37 Å. In the seventh Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share a cornercorner with one LiSe6 octahedra, corners with two PSe4 tetrahedra, corners with four LiSe4 tetrahedra, corners with two LiSe5 trigonal bipyramids, an edgeedge with one LiSe6 octahedra, and an edgeedge with one SnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Li–Se bond distances ranging from 2.55–2.69 Å. In the eighth Li1+ site, Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share a cornercorner with one LiSe6 octahedra, corners with two PSe4 tetrahedra, corners with six LiSe4 tetrahedra, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, an edgeedge with one SnSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–Se bond distances ranging from 2.68–3.24 Å. In the ninth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two LiSe6 octahedra, a cornercorner with one SnSe4 tetrahedra, a cornercorner with one PSe4 tetrahedra, corners with two equivalent LiSe4 tetrahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–71°. There are a spread of Li–Se bond distances ranging from 2.51–2.65 Å. In the tenth Li1+ site, Li1+ is bonded to five Se2- atoms to form LiSe5 trigonal bipyramids that share corners with two equivalent LiSe6 octahedra, a cornercorner with one PSe4 tetrahedra, corners with two equivalent SnSe4 tetrahedra, corners with four LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one PSe4 tetrahedra, and edges with two LiSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Li–Se bond distances ranging from 2.58–3.04 Å. In the eleventh Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with four LiSe6 octahedra, a cornercorner with one SnSe4 tetrahedra, a cornercorner with one PSe4 tetrahedra, corners with two equivalent LiSe4 tetrahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–68°. There are a spread of Li–Se bond distances ranging from 2.51–2.75 Å. In the twelfth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two LiSe6 octahedra, corners with two PSe4 tetrahedra, corners with four LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one SnSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–73°. There are a spread of Li–Se bond distances ranging from 2.65–2.80 Å. In the thirteenth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two SnSe4 tetrahedra, corners with three LiSe4 tetrahedra, corners with three LiSe5 trigonal bipyramids, edges with two LiSe6 octahedra, and an edgeedge with one PSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.58–2.66 Å. In the fourteenth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent LiSe4 tetrahedra, corners with two PSe4 tetrahedra, corners with two equivalent LiSe5 trigonal bipyramids, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.55–2.76 Å. In the fifteenth Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share a cornercorner with one SnSe4 tetrahedra, a cornercorner with one PSe4 tetrahedra, corners with two equivalent LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, and an edgeedge with one PSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.53–2.60 Å. In the sixteenth Li1+ site, Li1+ is bonded to five Se2- atoms to form distorted LiSe5 trigonal bipyramids that share a cornercorner with one PSe4 tetrahedra, corners with two SnSe4 tetrahedra, corners with seven LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.61–3.07 Å. In the seventeenth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent LiSe6 octahedra, corners with two SnSe4 tetrahedra, corners with four LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Li–Se bond distances ranging from 2.58–2.68 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.56–2.80 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.57–3.13 Å. In the twentieth Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share a cornercorner with one SnSe4 tetrahedra, a cornercorner with one PSe4 tetrahedra, corners with three LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, an edgeedge with one PSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. There are a spread of Li–Se bond distances ranging from 2.64–2.71 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, and edges with two LiSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.54–2.57 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four LiSe4 tetrahedra, corners with three LiSe5 trigonal bipyramids, edges with two LiSe6 octahedra, and edges with two LiSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.53–2.58 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with three LiSe6 octahedra and corners with five LiSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–Se bond distances ranging from 2.20–2.26 Å. In the second P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with three LiSe6 octahedra, corners with three LiSe4 tetrahedra, edges with two LiSe4 tetrahedra, and edges with two LiSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–57°. There are a spread of P–Se bond distances ranging from 2.21–2.25 Å. In the third P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two LiSe4 tetrahedra, corners with two LiSe5 trigonal bipyramids, and edges with two LiSe4 tetrahedra. There are one shorter (2.23 Å) and three longer (2.24 Å) P–Se bond lengths. In the fourth P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two LiSe4 tetrahedra, edges with three LiSe6 octahedra, and edges with two LiSe4 tetrahedra. There are three shorter (2.23 Å) and one longer (2.24 Å) P–Se bond lengths. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the second Se2- site, Se2- is bonded to four Li1+ and one P5+ atom to form distorted SeLi4P square pyramids that share a cornercorner with one SeLi4P square pyramid, corners with two SeLi4P trigonal bipyramids, a cornercorner with one SeLi3P trigonal pyramid, an edgeedge with one SeLi4Sn square pyramid, and edges with two SeLi4P trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded to four Li1+ and one P5+ atom to form distorted SeLi4P trigonal bipyramids that share corners with two SeLi3P trigonal pyramids, an edgeedge with one SeLi4P square pyramid, and edges with two SeLi4P trigonal bipyramids. In the eighth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Li1+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one Sn4+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one Sn4+ atom. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the twelfth Se2- site, Se2- is bonded to three Li1+ and one P5+ atom to form SeLi3P trigonal pyramids that share corners with two SeLi4Sn square pyramids, a cornercorner with one SeLi4Sn trigonal bipyramid, and an edgeedge with one SeLi3P trigonal pyramid. In the thirteenth Se2- site, Se2- is bonded to four Li1+ and one P5+ atom to form distorted SeLi4P trigonal bipyramids that share corners with two SeLi4Sn square pyramids, a cornercorner with one SeLi4Sn trigonal bipyramid, ed

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Si(PSe6)2 by Materials Project

Li10Si(PSe6)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.61–2.84 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.66–3.30 Å. In the third Li1+ site, Li1+ is bonded to six Se2- atoms to form distorted LiSe6 octahedra that share a cornercorner with one LiSe6 octahedra, corners with two equivalent PSe4 tetrahedra, corners with three LiSe4 tetrahedra, corners with two equivalent LiSe5 trigonal bipyramids, an edgeedge with one SiSe4 tetrahedra, an edgeedge with one PSe4 tetrahedra, and edges with two LiSe4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–Se bond distances ranging from 2.67–3.19 Å. In the fourth Li1+ site, Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent PSe4 tetrahedra, corners with four LiSe4 tetrahedra, an edgeedge with one LiSe6 octahedra, an edgeedge with one SiSe4 tetrahedra, an edgeedge with one PSe4 tetrahedra, edges with four LiSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. There are a spread of Li–Se bond distances ranging from 2.66–3.02 Å. In the fifth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent LiSe6 octahedra, corners with two equivalent LiSe4 tetrahedra, corners with two PSe4 tetrahedra, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, an edgeedge with one SiSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 18–61°. There are a spread of Li–Se bond distances ranging from 2.47–2.61 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.65–3.34 Å. In the seventh Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share a cornercorner with one LiSe6 octahedra, corners with two LiSe4 tetrahedra, corners with two PSe4 tetrahedra, corners with two LiSe5 trigonal bipyramids, an edgeedge with one LiSe6 octahedra, and an edgeedge with one SiSe4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Li–Se bond distances ranging from 2.55–2.62 Å. In the eighth Li1+ site, Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share a cornercorner with one LiSe6 octahedra, corners with two PSe4 tetrahedra, corners with six LiSe4 tetrahedra, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, an edgeedge with one SiSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–Se bond distances ranging from 2.67–3.21 Å. In the ninth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two LiSe6 octahedra, a cornercorner with one SiSe4 tetrahedra, a cornercorner with one PSe4 tetrahedra, corners with two equivalent LiSe4 tetrahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–71°. There are a spread of Li–Se bond distances ranging from 2.50–2.64 Å. In the tenth Li1+ site, Li1+ is bonded to five Se2- atoms to form LiSe5 trigonal bipyramids that share corners with two equivalent LiSe6 octahedra, a cornercorner with one PSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, corners with three LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one PSe4 tetrahedra, and edges with two LiSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Li–Se bond distances ranging from 2.56–3.05 Å. In the eleventh Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with four LiSe6 octahedra, a cornercorner with one SiSe4 tetrahedra, a cornercorner with one PSe4 tetrahedra, corners with two equivalent LiSe4 tetrahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–68°. There are a spread of Li–Se bond distances ranging from 2.49–2.74 Å. In the twelfth Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share corners with two LiSe6 octahedra, corners with two PSe4 tetrahedra, corners with four LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one SiSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–73°. There are a spread of Li–Se bond distances ranging from 2.60–2.80 Å. In the thirteenth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two SiSe4 tetrahedra, corners with three LiSe4 tetrahedra, corners with three LiSe5 trigonal bipyramids, edges with two LiSe6 octahedra, and an edgeedge with one PSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.58–2.70 Å. In the fourteenth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent LiSe4 tetrahedra, corners with two PSe4 tetrahedra, corners with two equivalent LiSe5 trigonal bipyramids, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one SiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.54–2.70 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.50–2.62 Å. In the sixteenth Li1+ site, Li1+ is bonded to five Se2- atoms to form distorted LiSe5 trigonal bipyramids that share a cornercorner with one PSe4 tetrahedra, corners with two SiSe4 tetrahedra, corners with seven LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.61–3.05 Å. In the seventeenth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent LiSe6 octahedra, corners with two SiSe4 tetrahedra, corners with four LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Li–Se bond distances ranging from 2.60–2.71 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.55–2.77 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.54–3.12 Å. In the twentieth Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share a cornercorner with one SiSe4 tetrahedra, a cornercorner with one PSe4 tetrahedra, corners with three LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, an edgeedge with one PSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. There are a spread of Li–Se bond distances ranging from 2.61–2.71 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with four LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, and edges with two LiSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.30–2.32 Å. In the second Si4+ site, Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with three LiSe4 tetrahedra, corners with three LiSe5 trigonal bipyramids, edges with two LiSe6 octahedra, and edges with two LiSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.28–2.33 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with three LiSe6 octahedra and corners with four LiSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–Se bond distances ranging from 2.21–2.25 Å. In the second P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with three LiSe6 octahedra, corners with three LiSe4 tetrahedra, edges with two LiSe4 tetrahedra, and edges with two LiSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of P–Se bond distances ranging from 2.22–2.25 Å. In the third P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two LiSe4 tetrahedra, corners with two LiSe5 trigonal bipyramids, and an edgeedge with one LiSe4 tetrahedra. There are a spread of P–Se bond distances ranging from 2.23–2.25 Å. In the fourth P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two LiSe4 tetrahedra, edges with three LiSe6 octahedra, and edges with two LiSe4 tetrahedra. There are a spread of P–Se bond distances ranging from 2.23–2.25 Å. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the second Se2- site, Se2- is bonded to four Li1+ and one P5+ atom to form distorted SeLi4P square pyramids that share a cornercorner with one SeLi4P square pyramid, corners with two SeLi4P trigonal bipyramids, a cornercorner with one SeLi3P trigonal pyramid, and edges with three SeLi4P trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded to four Li1+ and one P5+ atom to form distorted SeLi4P trigonal bipyramids that share corners with two SeLi3P trigonal pyramids, an edgeedge with one SeLi4P square pyramid, and edges with two SeLi4P trigonal bipyramids. In the eighth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Li1+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the twelfth Se2- site, Se2- is bonded to three Li1+ and one P5+ atom to form SeLi3P trigonal pyramids that share a cornercorner with one SeLi4P square pyramid, corners with two SeLi4Si trigonal bipyramids, and an edgeedge with one SeLi3P trigonal pyramid. In the thirteenth Se2- site, Se2- is bonded to four Li1+ and one P5+ atom to form distorted SeLi4P trigonal bipyramids that share a cornercorner with one SeLi4P square pyramid, corners with two SeLi4Si trigonal bipyramids, edges with two SeLi4P square pyramids, edges with two SeLi4P trigonal bipyramids, and an edgeedge with one SeLi3P trigonal pyramid. In the fourteenth Se2- site, Se2- is bonded to three Li1+ and one P5+ atom to form a mixture of edge and corner-sharing SeLi3P trigonal pyramids. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Si(PO6)2 by Materials Project

Li10Si(PO6)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.38 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.68 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one SiO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.43 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.03 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.77 Å. In the seventh 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 1.88–2.10 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.69 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO6 octahedra, a cornercorner with one SiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–71°. There are a spread of Li–O bond distances ranging from 1.91–2.11 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Li–O bond distances ranging from 1.98–2.44 Å. In the eleventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.34 Å. In the twelfth 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 1.92–2.29 Å. In the thirteenth 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 1.94–2.19 Å. In the fourteenth 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 1.96–2.16 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the sixteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.14 Å. In the seventeenth 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 1.90–2.23 Å. In the eighteenth 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 1.99–2.20 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.35 Å. In the twentieth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with two LiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 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 corners with two equivalent LiO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–40°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid and edges with two LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are twenty-four 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 5-coordinate geometry to four Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to five Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form distorted OLi4Si trigonal bipyramids that share a cornercorner with one OLi3P tetrahedra and a cornercorner with one OLi4P trigonal bipyramid. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P trigonal pyramids that share a cornercorner with one OLi4Si trigonal bipyramid and an edgeedge with one OLi3P tetrahedra. In the thirteenth O2- site, O2- is bonded to four Li1+ and one P5+ atom to form distorted OLi4P trigonal bipyramids that share a cornercorner with one OLi4Si trigonal bipyramid, an edgeedge with one OLi4P trigonal bipyramid, and an edgeedge with one OLi3P trigonal pyramid. In the fourteenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form OLi3P trigonal pyramids that share a cornercorner with one OLi4Si trigonal bipyramid and edges with two OLi4P trigonal bipyramids. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form OLi3P tetrahedra that share corners with three OLi4Si trigonal bipyramids and an edgeedge with one OLi3P trigonal pyramid. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form OLi4Si trigonal bipyramids that share corners with two equivalent OLi3P tetrahedra, a cornercorner with one OLi4P trigonal bipyramid, and corners with two OLi3P trigonal pyramids. In the twenty-third O2- site, O2- is bonded to four Li1+ and one P5+ atom to form distorted OLi4P trigonal bipyramids that share a cornercorner with one OLi4Si trigonal bipyramid, an edgeedge with one OLi4P trigonal bipyramid, and an edgeedge with one OLi3P trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3BiS3 by Materials Project

Li3BiS3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.58 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.61 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.51 Å. Bi3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Bi–S bond distances ranging from 2.61–3.27 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Eu2O3 by Materials Project

K2Eu2O3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.28 Å. Eu2+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing EuO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.31–2.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two equivalent Eu2+ atoms to form corner-sharing OK4Eu2 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three equivalent Eu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Sr2O3 by Materials Project

K2Sr2O3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.11 Å. Sr2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing SrO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.38–2.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two equivalent Sr2+ atoms to form corner-sharing OK4Sr2 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Cu(SiO5)2 by Materials Project

Li10Cu(SiO5)2 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first 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 1.98–2.69 Å. In the second 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 1.96–2.50 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 1.91–2.46 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three equivalent SiO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.10–2.34 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with three LiO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with four LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. Cu2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.83 Å) and two longer (1.91 Å) Cu–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and edges with two equivalent LiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent LiO5 square pyramids and corners with twelve LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form OLi4Si trigonal bipyramids that share corners with two equivalent OLi5Cu octahedra and an edgeedge with one OLi4Si trigonal bipyramid. The corner-sharing octahedral tilt angles are 28°. In the third O2- site, O2- is bonded to five Li1+ and one Cu2+ atom to form distorted corner-sharing OLi5Cu octahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Li1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe2S3 by Materials Project

Li2Fe2S3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.59 Å. Fe2+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.30–2.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Fe2+ atoms to form SLi2Fe4 octahedra that share corners with four equivalent SLi2Fe4 octahedra, corners with six equivalent SLi3Fe2 square pyramids, and edges with four equivalent SLi3Fe2 square pyramids. The corner-sharing octahedral tilt angles are 49°. In the second S2- site, S2- is bonded to three equivalent Li1+ and two equivalent Fe2+ atoms to form distorted SLi3Fe2 square pyramids that share corners with three equivalent SLi2Fe4 octahedra, corners with four equivalent SLi3Fe2 square pyramids, edges with two equivalent SLi2Fe4 octahedra, and edges with two equivalent SLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 44–75°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuSiO4 by Materials Project

Li3CuSiO4 is Aluminum carbonitride-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.16 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.58 Å. Cu1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.13–2.28 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cu1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cu1+, and one Si4+ atom. In the third O2- site, O2- is bonded to three Li1+, one Cu1+, and one Si4+ atom to form distorted corner-sharing OLi3CuSi trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cu1+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiO4 by Materials Project

Li4TiO4 is Aluminum carbonitride-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two TiO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.20 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.40 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two TiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four TiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.28 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two TiO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–2.58 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.60 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four TiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.17 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with four LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with six LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–2.11 Å. In the twelfth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.20 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.15 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four LiO4 tetrahedra, corners with four TiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.16 Å. In the fifteenth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.19 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent TiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.81–2.04 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.81–1.89 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.79–1.88 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with seven LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.83–1.85 Å. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.82–1.85 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Ti4+ atom to form distorted OLi4Ti trigonal bipyramids that share a cornercorner with one OLi5Ti octahedra, corners with two equivalent OLi4Ti trigonal bipyramids, corners with two OLi3Ti trigonal pyramids, edges with two OLi5Ti octahedra, and an edgeedge with one OLi3Ti trigonal pyramid. The corner-sharing octahedral tilt angles are 56°. In the second O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form distorted OLi3Ti trigonal pyramids that share corners with two OLi5Ti octahedra, a cornercorner with one OLi3Ti tetrahedra, a cornercorner with one OLi4Ti trigonal bipyramid, a cornercorner with one OLi3Ti trigonal pyramid, and edges with two OLi4Ti trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–65°. In the third O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form OLi3Ti trigonal pyramids that share a cornercorner with one OLi3Ti tetrahedra, corners with three OLi4Ti trigonal bipyramids, a cornercorner with one OLi3Ti trigonal pyramid, and an edgeedge with one OLi4Ti trigonal bipyramid. In the fourth O2- site, O2- is bonded to four Li1+ and one Ti4+ atom to form distorted OLi4Ti trigonal bipyramids that share corners with two equivalent OLi4Ti trigonal bipyramids, a cornercorner with one OLi3Ti trigonal pyramid, an edgeedge with one OLi4Ti trigonal bipyramid, and edges with two OLi3Ti trigonal pyramids. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a see-saw-like geometry to three Li1+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded to four Li1+ and one Ti4+ atom to form OLi4Ti trigonal bipyramids that share corners with two OLi5Ti octahedra, a cornercorner with one OLi3Ti trigonal pyramid, and an edgeedge with one OLi4Ti trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–57°. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded to five Li1+ and one Ti4+ atom to form distorted OLi5Ti octahedra that share a cornercorner with one OLi3Ti tetrahedra, a cornercorner with one OLi4Ti trigonal bipyramid, a cornercorner with one OLi3Ti trigonal pyramid, edges with two equivalent OLi5Ti octahedra, and an edgeedge with one OLi4Ti trigonal bipyramid. In the twelfth O2- site, O2- is bonded to five Li1+ and one Ti4+ atom to form distorted OLi5Ti octahedra that share corners with two OLi4Ti trigonal bipyramids, a cornercorner with one OLi3Ti trigonal pyramid, edges with two equivalent OLi5Ti octahedra, and an edgeedge with one OLi4Ti trigonal bipyramid. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form distorted OLi3Ti tetrahedra that share a cornercorner with one OLi5Ti octahedra and corners with two OLi3Ti trigonal pyramids. The corner-sharing octahedral tilt angles are 49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V2(OF)3 by Materials Project

Li3V2(OF)3 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.35 Å. There are a spread of Li–F bond distances ranging from 1.91–1.93 Å. In the second Li1+ site, Li1+ is bonded to one O2- and three equivalent F1- atoms to form LiOF3 tetrahedra that share corners with three equivalent VO6 octahedra and corners with nine LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. The Li–O bond length is 2.02 Å. There are a spread of Li–F bond distances ranging from 1.93–1.95 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.90–1.95 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiOF3 tetrahedra, corners with three equivalent VO4F trigonal bipyramids, and edges with six equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.23 Å. In the second V3+ site, V3+ is bonded to four O2- and one F1- atom to form distorted VO4F trigonal bipyramids that share corners with three equivalent VO6 octahedra and corners with six equivalent VO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of V–O bond distances ranging from 1.89–1.94 Å. The V–F bond length is 2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent V3+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three equivalent V3+ atoms to form OLiV3 tetrahedra that share corners with three equivalent FLi4 tetrahedra, corners with six equivalent OLiV3 tetrahedra, corners with three equivalent OV4 trigonal pyramids, and edges with three equivalent OV4 trigonal pyramids. In the third O2- site, O2- is bonded to four V3+ atoms to form distorted OV4 trigonal pyramids that share a cornercorner with one FLi3V tetrahedra, corners with three equivalent OLiV3 tetrahedra, corners with six equivalent OV4 trigonal pyramids, and edges with three equivalent OLiV3 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four Li1+ atoms to form corner-sharing FLi4 tetrahedra. In the second F1- site, F1- is bonded to three equivalent Li1+ and one V3+ atom to form distorted FLi3V tetrahedra that share corners with nine FLi4 tetrahedra and a cornercorner with one OV4 trigonal pyramid. In the third F1- site, F1- is bonded to four Li1+ atoms to form FLi4 tetrahedra that share corners with three equivalent OLiV3 tetrahedra and corners with nine FLi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiS4 by Materials Project

Li4TiS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent TiS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent TiS4 tetrahedra, and faces with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.61–2.90 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent TiS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one TiS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–S bond distances ranging from 2.45–2.48 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with three equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with four equivalent TiS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. There are a spread of Li–S bond distances ranging from 2.43–2.58 Å. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–S bond distances ranging from 2.27–2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ti4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗