Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “DISTANCE”

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

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

At least 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm3Ni7P5 by Materials Project

Sm3Ni7P5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sm–P bond distances ranging from 2.90–3.01 Å. In the second Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sm–P bond distances ranging from 2.90–3.01 Å. In the third Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are two shorter (2.94 Å) and four longer (2.99 Å) Sm–P bond lengths. In the fourth Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sm–P bond distances ranging from 2.93–2.99 Å. In the fifth Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are two shorter (2.98 Å) and four longer (3.00 Å) Sm–P bond lengths. In the sixth Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are two shorter (2.97 Å) and four longer (3.00 Å) Sm–P bond lengths. In the seventh Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are four shorter (2.96 Å) and two longer (3.00 Å) Sm–P bond lengths. In the eighth Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are four shorter (2.95 Å) and two longer (3.00 Å) Sm–P bond lengths. In the ninth Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are a spread of Sm–P bond distances ranging from 2.95–3.01 Å. In the tenth Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are a spread of Sm–P bond distances ranging from 2.95–3.01 Å. In the eleventh Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are a spread of Sm–P bond distances ranging from 2.94–3.01 Å. In the twelfth Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are four shorter (2.96 Å) and two longer (3.01 Å) Sm–P bond lengths. There are twenty-eight inequivalent Ni+1.29+ sites. In the first Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.33 Å. In the second Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.33 Å) Ni–P bond lengths. In the third Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.34 Å. In the fourth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.34 Å. In the fifth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.35 Å. In the sixth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the seventh Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the eighth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.34 Å. In the ninth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.39 Å. In the tenth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.41 Å. In the eleventh Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.35 Å. In the twelfth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.37 Å. In the thirteenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.25 Å) and one longer (2.27 Å) Ni–P bond lengths. In the fourteenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.25 Å) and one longer (2.28 Å) Ni–P bond lengths. In the fifteenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.25 Å) and one longer (2.27 Å) Ni–P bond lengths. In the sixteenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.27 Å. In the seventeenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.28 Å. In the eighteenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.28 Å. In the nineteenth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.37 Å. In the twentieth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.33–2.38 Å. In the twenty-first Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.33–2.36 Å. In the twenty-second Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the twenty-third Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.36 Å. In the twenty-fourth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.35 Å) Ni–P bond lengths. In the twenty-fifth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.17 Å) and two longer (2.38 Å) Ni–P bond lengths. In the twenty-sixth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.18 Å) and two longer (2.35 Å) Ni–P bond lengths. In the twenty-seventh Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.16 Å) and two longer (2.36 Å) Ni–P bond lengths. In the twenty-eighth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.17 Å) and two longer (2.32 Å) Ni–P bond lengths. There are twenty inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to six Sm2+ and three Ni+1.29+ atoms. In the second P3- site, P3- is bonded in a 3-coordinate geometry to six Sm2+ and three Ni+1.29+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.29+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.29+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.29+ atoms. In the sixth P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.29+ atoms. In the seventh P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.29+ atoms. In the eighth P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and fi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4In20Ni11 by Materials Project

Y4Ni11In20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to four Ni and ten In atoms. There are a spread of Y–Ni bond distances ranging from 3.18–3.38 Å. There are a spread of Y–In bond distances ranging from 3.16–3.45 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are a spread of Y–Ni bond distances ranging from 3.14–3.35 Å. There are a spread of Y–In bond distances ranging from 3.14–3.71 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are a spread of Y–Ni bond distances ranging from 3.14–3.34 Å. There are a spread of Y–In bond distances ranging from 3.14–3.69 Å. In the fourth Y site, Y is bonded in a 8-coordinate geometry to four Ni and ten In atoms. There are a spread of Y–Ni bond distances ranging from 3.18–3.39 Å. There are a spread of Y–In bond distances ranging from 3.16–3.45 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.66–2.74 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.70–2.78 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Y and eight In atoms. There are a spread of Ni–In bond distances ranging from 2.69–3.13 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ni and seven In atoms. There are one shorter (2.61 Å) and one longer (2.62 Å) Ni–Ni bond lengths. There are a spread of Ni–In bond distances ranging from 2.63–2.78 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.66–2.79 Å. In the sixth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ni and seven In atoms. Both Ni–Ni bond lengths are 2.61 Å. There are a spread of Ni–In bond distances ranging from 2.63–2.78 Å. In the seventh Ni site, Ni is bonded to four Ni and eight In atoms to form distorted face-sharing NiIn8Ni4 cuboctahedra. There are a spread of Ni–In bond distances ranging from 2.67–3.12 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.70–2.78 Å. In the ninth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Y and eight In atoms. There are a spread of Ni–In bond distances ranging from 2.68–3.13 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.67–2.79 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.65–2.74 Å. There are twenty inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to three Y, three Ni, and three In atoms. There are a spread of In–In bond distances ranging from 2.97–3.11 Å. In the second In site, In is bonded in a 12-coordinate geometry to three Y, three Ni, and six In atoms. There are a spread of In–In bond distances ranging from 2.98–3.36 Å. In the third In site, In is bonded in a 12-coordinate geometry to two equivalent Y and four Ni atoms. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Y and four Ni atoms. In the fifth In site, In is bonded in a 6-coordinate geometry to two equivalent Y, four Ni, and one In atom. The In–In bond length is 3.06 Å. In the sixth In site, In is bonded in a 5-coordinate geometry to two Y, five Ni, and two In atoms. There are one shorter (3.16 Å) and one longer (3.18 Å) In–In bond lengths. In the seventh In site, In is bonded in a 4-coordinate geometry to one Y, four Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.02–3.13 Å. In the eighth In site, In is bonded in a 5-coordinate geometry to three Y, three Ni, and three In atoms. There are one shorter (3.09 Å) and one longer (3.11 Å) In–In bond lengths. In the ninth In site, In is bonded in a 5-coordinate geometry to one Y, five Ni, and two equivalent In atoms. In the tenth In site, In is bonded in a 6-coordinate geometry to two equivalent Y, four Ni, and one In atom. In the eleventh In site, In is bonded in a 3-coordinate geometry to one Y, four Ni, and six In atoms. There are a spread of In–In bond distances ranging from 2.95–3.16 Å. In the twelfth In site, In is bonded in a 3-coordinate geometry to one Y, four Ni, and six In atoms. There are a spread of In–In bond distances ranging from 3.02–3.13 Å. In the thirteenth In site, In is bonded in a 4-coordinate geometry to one Y, four Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.06–3.14 Å. In the fourteenth In site, In is bonded in a 12-coordinate geometry to three Y, four Ni, and five In atoms. In the fifteenth In site, In is bonded in a 12-coordinate geometry to three Y, four Ni, and five In atoms. There are one shorter (3.10 Å) and one longer (3.11 Å) In–In bond lengths. In the sixteenth In site, In is bonded in a 12-coordinate geometry to three Y, three Ni, and six In atoms. There are one shorter (3.34 Å) and one longer (3.35 Å) In–In bond lengths. In the seventeenth In site, In is bonded in a 12-coordinate geometry to three Y, four Ni, and five In atoms. The In–In bond length is 3.17 Å. In the eighteenth In site, In is bonded in a 5-coordinate geometry to one Y, five Ni, and two equivalent In atoms. In the nineteenth In site, In is bonded in a 12-coordinate geometry to three Y, four Ni, and five In atoms. In the twentieth In site, In is bonded in a 5-coordinate geometry to two Y, five Ni, and two In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrFeCoNi by Materials Project

CrFeCoNi is beta-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Cr sites. In the first Cr site, Cr is bonded to two Cr, two Fe, seven Co, and one Ni atom to form CrCr2Fe2Co7Ni cuboctahedra that share corners with two equivalent CoCr2Fe6Co3Ni cuboctahedra, corners with four FeCrFe2Co5Ni4 cuboctahedra, corners with six CrCr3Fe3Co3Ni3 cuboctahedra, edges with four CrCrFe2Co5Ni4 cuboctahedra, edges with six CoCr6FeCoNi4 cuboctahedra, edges with seven FeCr4Fe4Co4 cuboctahedra, edges with seven NiCr3Fe3Co2Ni4 cuboctahedra, faces with three FeCr3FeCo4Ni4 cuboctahedra, faces with three NiCr5Fe3Co3Ni cuboctahedra, faces with four CrCr3Fe4Co2Ni3 cuboctahedra, and faces with eight CoCr6FeCo4Ni cuboctahedra. There are one shorter (2.51 Å) and one longer (2.53 Å) Cr–Cr bond lengths. There are one shorter (2.45 Å) and one longer (2.51 Å) Cr–Fe bond lengths. There are a spread of Cr–Co bond distances ranging from 2.46–2.52 Å. The Cr–Ni bond length is 2.49 Å. In the second Cr site, Cr is bonded to three Cr, three Fe, three Co, and three Ni atoms to form distorted CrCr3Fe3Co3Ni3 cuboctahedra that share corners with two equivalent CoCr2Fe6Co3Ni cuboctahedra, corners with four FeCrFe2Co5Ni4 cuboctahedra, corners with six CrCr2Fe2Co7Ni cuboctahedra, edges with five FeCr3FeCo4Ni4 cuboctahedra, edges with six CrCr3Fe4Co2Ni3 cuboctahedra, edges with six NiCr4Fe2Co3Ni3 cuboctahedra, edges with seven CoCr3Fe5Co4 cuboctahedra, faces with four FeCr4Fe4Co4 cuboctahedra, faces with four CoCr6FeCo4Ni cuboctahedra, faces with five CrCrFe2Co5Ni4 cuboctahedra, and faces with five NiCr5Fe3Co3Ni cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.43–2.56 Å. There are a spread of Cr–Fe bond distances ranging from 2.42–2.50 Å. There are a spread of Cr–Co bond distances ranging from 2.46–2.51 Å. There are a spread of Cr–Ni bond distances ranging from 2.52–2.57 Å. In the third Cr site, Cr is bonded to three Cr, four Fe, two Co, and three Ni atoms to form CrCr3Fe4Co2Ni3 cuboctahedra that share corners with two equivalent CoCr3Fe3CoNi5 cuboctahedra, corners with two equivalent NiCr3Fe3Co4Ni2 cuboctahedra, corners with four CrCrFe2Co5Ni4 cuboctahedra, corners with four FeCr4Fe4Co4 cuboctahedra, edges with four NiCr2Fe6Co2Ni2 cuboctahedra, edges with five FeCr4Fe3Co4Ni cuboctahedra, edges with six CrCr3Fe3Co3Ni3 cuboctahedra, edges with nine CoCr6FeCo4Ni cuboctahedra, faces with four CrCr2Fe2Co7Ni cuboctahedra, faces with four CoCr3Fe5Co4 cuboctahedra, faces with five FeCr3FeCo4Ni4 cuboctahedra, and faces with five NiCr5Fe3Co3Ni cuboctahedra. There are one shorter (2.49 Å) and one longer (2.53 Å) Cr–Cr bond lengths. There are a spread of Cr–Fe bond distances ranging from 2.47–2.51 Å. There are one shorter (2.50 Å) and one longer (2.52 Å) Cr–Co bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.48–2.50 Å. In the fourth Cr site, Cr is bonded to four Cr, three Fe, two Co, and three Ni atoms to form CrCr4Fe3Co2Ni3 cuboctahedra that share corners with two equivalent CoCr2Fe6Co3Ni cuboctahedra, corners with four FeCrFe4Co3Ni4 cuboctahedra, corners with six CrCr2Fe2Co7Ni cuboctahedra, edges with five CrCrFe2Co5Ni4 cuboctahedra, edges with six CoCr6FeCo4Ni cuboctahedra, edges with six NiCr5Fe3Co3Ni cuboctahedra, edges with seven FeCr4Fe4Co4 cuboctahedra, faces with three FeCr5Fe3CoNi3 cuboctahedra, faces with four CoCr6FeCoNi4 cuboctahedra, faces with five CrCr3Fe4Co2Ni3 cuboctahedra, and faces with six NiCr4Fe2Co3Ni3 cuboctahedra. There are two shorter (2.44 Å) and one longer (2.47 Å) Cr–Cr bond lengths. There are a spread of Cr–Fe bond distances ranging from 2.48–2.54 Å. There are one shorter (2.50 Å) and one longer (2.51 Å) Cr–Co bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.49–2.55 Å. In the fifth Cr site, Cr is bonded to one Cr, two Fe, five Co, and four Ni atoms to form distorted CrCrFe2Co5Ni4 cuboctahedra that share corners with two equivalent CoCr3Fe3CoNi5 cuboctahedra, corners with two equivalent NiCr2Fe3Co2Ni5 cuboctahedra, corners with four CrCr3Fe4Co2Ni3 cuboctahedra, corners with four FeCr4Fe4Co4 cuboctahedra, edges with four CoCr6FeCo4Ni cuboctahedra, edges with six NiCr2FeCo5Ni4 cuboctahedra, edges with seven CrCr2Fe2Co7Ni cuboctahedra, edges with seven FeCr5Fe3CoNi3 cuboctahedra, faces with two CrCr3Fe3Co3Ni3 cuboctahedra, faces with four FeCr3FeCo4Ni4 cuboctahedra, faces with six CoCr2Fe6Co3Ni cuboctahedra, and faces with six NiCr5Fe3Co3Ni cuboctahedra. There are one shorter (2.49 Å) and one longer (2.52 Å) Cr–Fe bond lengths. There are a spread of Cr–Co bond distances ranging from 2.46–2.50 Å. There are a spread of Cr–Ni bond distances ranging from 2.48–2.52 Å. In the sixth Cr site, Cr is bonded to three Cr, one Fe, six Co, and two Ni atoms to form CrCr3FeCo6Ni2 cuboctahedra that share corners with two equivalent FeCr4Fe4Co4 cuboctahedra, corners with two equivalent CoCr3Fe3CoNi5 cuboctahedra, corners with four CrCr3Fe4Co2Ni3 cuboctahedra, corners with four NiCr3Fe3Co4Ni2 cuboctahedra, edges with five CrCr3Fe3Co3Ni3 cuboctahedra, edges with five CoCr3Fe5Co4 cuboctahedra, edges with seven FeCr5Fe3CoNi3 cuboctahedra, edges with seven NiCr5Fe3Co3Ni cuboctahedra, faces with two FeCr4Fe3Co4Ni cuboctahedra, faces with three NiCr2Fe3Co3Ni4 cuboctahedra, faces with five CrCr2Fe2Co7Ni cuboctahedra, and faces with eight CoCr6FeCo4Ni cuboctahedra. The Cr–Cr bond length is 2.50 Å. The Cr–Fe bond length is 2.51 Å. There are a spread of Cr–Co bond distances ranging from 2.47–2.52 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Cr–Ni bond lengths. In the seventh Cr site, Cr is bonded to one Cr, three Fe, four Co, and four Ni atoms to form CrCrFe3Co4Ni4 cuboctahedra that share corners with two equivalent CrCr2Fe6Co2Ni2 cuboctahedra, corners with two equivalent FeCr3FeCo4Ni4 cuboctahedra, corners with two equivalent NiCr2Fe6Co2Ni2 cuboctahedra, corners with six CoCr2Fe4Co2Ni4 cuboctahedra, edges with five CoCr2Fe6Co3Ni cuboctahedra, edges with six CrCr2Fe2Co7Ni cuboctahedra, edges with six NiCr5Fe3Co3Ni cuboctahedra, edges with seven FeCr4Fe3Co4Ni cuboctahedra, a faceface with one CrCr3Fe3Co3Ni3 cuboctahedra, faces with four FeCr4Fe4Co4 cuboctahedra, faces with six CoCr6FeCo4Ni cuboctahedra, and faces with seven NiCr3Fe3Co2Ni4 cuboctahedra. There are two shorter (2.50 Å) and one longer (2.56 Å) Cr–Fe bond lengths. There are a spread of Cr–Co bond distances ranging from 2.49–2.51 Å. There are three shorter (2.51 Å) and one longer (2.52 Å) Cr–Ni bond lengths. In the eighth Cr site, Cr is bonded to three Cr, one Fe, three Co, and five Ni atoms to form distorted CrCr3FeCo3Ni5 cuboctahedra that share corners with six CrCr2Fe2Co7Ni cuboctahedra, corners with six FeCrFe2Co5Ni4 cuboctahedra, edges with five CrCr3Fe4Co2Ni3 cuboctahedra, edges with five FeCr5Fe3CoNi3 cuboctahedra, edges with seven CoCr6FeCo4Ni cuboctahedra, edges with seven NiCr5Fe3Co3Ni cuboctahedra, faces with two FeCr2Fe2Co3Ni5 cuboctahedra, faces with four CrCr3Fe4CoNi4 cuboctahedra, faces with five CoCr2Fe4Co2Ni4 cuboctahedra, and faces with seven NiCr3Fe3Co2Ni4 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.45–2.56 Å. The Cr–Fe bond length is 2.57 Å. There are a spread of Cr–Co bond distances ranging from 2.43–2.49 Å. There are a spread of Cr–Ni bond distances ranging from 2.48–2.56 Å. In the ninth Cr site, Cr is bonded to three Cr, four Fe, one Co, and four Ni atoms to form distorted CrCr3Fe4CoNi4 cuboctahedra that share corners with two equivalent FeCr5Fe3CoNi3 cuboctahedra, corners with four CoCr3Fe5Co4 cuboctahedra, corners with six NiCr2Fe6Co3Ni cuboctahedra, edges with five CoCr6FeCo4Ni cuboctahedra, edges with five NiCr3Fe3Co2Ni4 cuboctahedra, edges with seven CrCr3Fe3Co3Ni3 cuboctahedra, edges with seven FeCr4Fe4Co4 cuboctahedra, faces with four CrCr3FeCo3Ni5 cuboctahedra, faces with four CoCr2Fe4Co2Ni4 cuboctahedra, faces with five FeCr3FeCo4Ni4 cuboctahedra, and faces with five NiCr4Fe2Co3Ni3 cuboctahedra. There are one shorter (2.60 Å) and one longer (2.61 Å) Cr–Cr bond lengths. There are a spread of Cr–Fe bond distances ranging from 2.46–2.51 Å. The Cr–Co bond length is 2.45 Å. There are a spread of Cr–Ni bond distances ranging from 2.46–2.54 Å. In the tenth Cr site, Cr is bonded to two Cr, five Fe, one Co, and four Ni atoms to form distorted CrCr2Fe5CoNi4 cuboctahedra that share corners with two equivalent CoCr2FeCo3Ni6 cuboctahedra, corners with four NiCr5Fe3Co3Ni cuboctahedra, corners with six FeCr3FeCo4Ni4 cuboctahedra, edges with four FeCr5Fe3CoNi3 cuboctahedra, edges with six CrCr3Fe4Co2Ni3 cuboctahedra, edges with seven CoCr2Fe6Co3Ni cuboctahedra, edges with seven NiCr3Fe3Co2Ni4 cuboctahedra, faces with two CoCr2Fe4Co4Ni2 cuboctahedra, faces with three CrCr3Fe4Co2Ni3 cuboctahedra, faces with five NiCr2Fe6Co2Ni2 cuboctahedra, and faces with eight FeCr4Fe3Ni5 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.58 Å) Cr–Cr bond lengths. There are a spread of Cr–Fe bond distances ranging from 2.49–2.51 Å. The Cr–Co bond length is 2.50 Å. There are a spread of Cr–Ni bond distances ranging from 2.50–2.52 Å. In the eleventh Cr site, Cr is bonded to five Cr, one Fe, four Co, and two Ni atoms to form distorted CrCr5FeCo4Ni2 cuboctahedra that share corners with two equivalent CrCr5Fe4Ni3 cuboctahedra, corners with two equivalent FeCr2Fe4Co3Ni3 cuboctahedra, corners with four CoCr2Fe3Co4Ni3 cuboctahedra, corners with four NiCr3Fe3Co2Ni4 cuboctahedra, edges with four CoCr3Fe5Co4 cuboctahedra, edges with five CrCr2Fe2Co7Ni cuboctahedra, edges with seven FeCr5Fe3CoNi3 cuboctahedra, edges with eight NiCr5Fe3Co3Ni cuboctahedra, faces with three FeCr4Fe4Co4 cuboctahedra, faces with three NiCr3Fe3Co4Ni2 cuboctahedra, faces with five CoCr6FeCo4Ni cuboctahedra, and faces with seven CrCr3Fe3Co3Ni3 cuboctahedra. Both Cr–Cr bond lengths are 2.51 Å. The Cr–Fe bond length is 2.52 Å. There are a spread of Cr–Co bond distances ranging from 2.42–2.51 Å. There are one shorter (2.47 Å) and one longer (2.50 Å) Cr–Ni bond lengths. In the twelfth Cr site, Cr is bonded to three Cr, four Fe, two Co, and three Ni atoms to form distorted CrCr3Fe4Co2Ni3 cuboctahedra that share corners with two equivalent CrCr3Fe5Co3Ni cuboctahedra, corners with two equivalent FeCr2Fe2Co3Ni5 cuboctahedra, corners with four CoCr2Fe4Co2Ni4 cuboctahedra, corners with four NiCr3Fe2Co4Ni3 cuboctahedra, edges with five CrCrFe2Co5Ni4 cuboctahedra, edges with six CoCr3Fe5Co4 cuboctahedra, edges with six NiCr3Fe3Co2Ni4 cuboctahedra, edges with seven FeCr4Fe4Co4 cuboctahedra, faces with two CoCr4Fe3Co2Ni3 cuboctahedra, faces with three NiCr5Fe3Co3Ni cuboctahedra, faces with six CrCr2Fe2Co7Ni cuboctahedra, and faces with seven FeCrFe4Co3Ni4 cuboctahedra. The Cr–Cr bond length is 2.55 Å. There are a spread of Cr–Fe bond distances ranging from 2.45–2.52 Å. There are one shorter (2.44 Å) and one longer (2.46 Å) Cr–Co bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.43–2.57 Å. In the thirteenth Cr site, Cr is bonded to three Cr, five Fe, three Co, and one Ni atom to form distorted CrCr3Fe5Co3Ni cuboctahedra that share corners with two equivalent CrCr3Fe4Co2Ni3 cuboctahedra, corners with four CoCr2Fe4Co2Ni4 cuboctahedra, corners with six NiCr2FeCo5Ni4 cuboctahedra, edges with five CrCr3Fe4Co2Ni3 cuboctahedra, edges with five FeCr5Fe3CoNi3 cuboctahedra, edges with seven CoCr6FeCoNi4 cuboctahedra, edges with seven NiCr4Fe2Co3Ni3 cuboctahedra, a faceface with one NiCr3Fe3Co4Ni2 cuboctahedra, faces with four CoCr3Fe5Co4 cuboctahedra, faces with six CrCr2Fe2Co7Ni cuboctahedra, and faces with seven FeCr4Fe4Co4 cuboctahedra. The Cr–Cr bond length is 2.61 Å. There are a spread of Cr–Fe bond distances ranging from 2.45–2.60 Å. There are a spread of Cr–Co bond distances ranging from 2.39–2.43 Å. The Cr–Ni bond length is 2.51 Å. In the fourteenth Cr site, Cr is bonded to two Cr, six Fe, two Co, a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa2Al6(SiO5)6 by Materials Project

SrCa2Al6(SiO5)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.66 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.66 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.59 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.60 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.59 Å. In the fourth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.63 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.00 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. There are nine inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are fifty-five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sr and two equivalent Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two equivalent Si atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. There is one shorter (1.97 Å) and one longer (1.98 Å) O–Al bond length. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. Both O–Al bond lengths are 2.00 Å. The O–Si bond length is 1.66 Å. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. The O–Si bond length is 1.65 Å. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-first O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Al bond length is 1.88 Å. In the twenty-third O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. The O–Al bond length is 1.87 Å. The O–Si bond length is 1.63 Å. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Si bond length is 1.64 Å. In the twenty-ninth O site, O is bonded in a water-like geometry to two Al atoms. In the thirtieth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-first O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-second O site, O is bonded in a water-like geometry to two Al atoms. Both O–Al bond lengths are 1.89 Å. In the thirty-third O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-fourth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-fifth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-sixth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-seventh O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-eighth O site, O is bonded in a water-like geometry to two Al atoms. Both O–Al bond lengths are 1.90 Å. In the thirty-ninth O site, O is bonded in a single-bond geometry to one Ca atom. In the fortieth O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-first O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-second O site, O is bonded in a single-bond geometry to one Sr atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to one Sr atom. In the forty-fourth O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the forty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. The O–Al bond length is 1.86 Å. The O–Si bond length is 1.63 Å. In the forty-seventh O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Si bond length is 1.64 Å. In the forty-eighth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the forty-ninth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fiftieth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifty-first O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifty-second O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Al bond length is 1.87 Å. In the fifty-third O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the fifty-fifth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnFeCo(PO4)3 by Materials Project

Li3MnFeCo(PO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.10–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.27 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.28 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.28 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.29 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Fe–O bond distances ranging from 2.12–2.26 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Co–O bond distances ranging from 2.11–2.22 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Co–O bond distances ranging from 2.11–2.23 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Co–O bond distances ranging from 2.09–2.24 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Co–O bond distances ranging from 2.10–2.23 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equiv

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V2P4(HO8)2 by Materials Project

Li3V2P4(HO8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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 1.96–2.43 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 1.99–2.33 Å. In the third 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 1.95–2.22 Å. In the fourth 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 1.99–2.43 Å. In the fifth 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 1.95–2.18 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 1.99–2.35 Å. In the seventh 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 1.97–2.17 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 1.96–2.36 Å. In the ninth 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 1.98–2.36 Å. There are six inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.81–2.08 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.11 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.10 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.81–2.10 Å. In the fifth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.00–2.12 Å. In the sixth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.05 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–51°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–47°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–47°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–51°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–51°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.34 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.35 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.40 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.36 Å) H–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and o

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6Se11 by Materials Project

Dy6Se11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.98–3.14 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.96–3.00 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.94–3.03 Å. In the fourth Dy3+ site, Dy3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.89–2.99 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.93–3.00 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–3.13 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.94–3.13 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.94–3.25 Å. In the ninth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.93–3.08 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–2.99 Å. In the eleventh Dy3+ site, Dy3+ is bonded in a pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.87–2.93 Å. In the twelfth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.94–3.08 Å. In the thirteenth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–3.25 Å. In the fourteenth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–3.20 Å. In the fifteenth Dy3+ site, Dy3+ is bonded in a pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.86–2.95 Å. In the sixteenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.93–3.03 Å. In the seventeenth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–3.18 Å. In the eighteenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.92–3.00 Å. In the nineteenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.92–3.03 Å. In the twentieth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.92–3.03 Å. In the twenty-first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.96–3.12 Å. In the twenty-second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.97–3.04 Å. In the twenty-third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.92–3.01 Å. In the twenty-fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.93–3.05 Å. There are forty-four inequivalent Se+1.64- sites. In the first Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the second Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the third Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the fourth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the fifth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the sixth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the seventh Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the eighth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to three Dy3+ and one Se+1.64- atom. The Se–Se bond length is 2.46 Å. In the ninth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. The Se–Se bond length is 2.55 Å. In the tenth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the eleventh Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ atoms. In the twelfth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. In the thirteenth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. The Se–Se bond length is 2.84 Å. In the fourteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the fifteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the sixteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the seventeenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the eighteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the nineteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twentieth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the twenty-first Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ and two Se+1.64- atoms. The Se–Se bond length is 2.54 Å. In the twenty-second Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ atoms. In the twenty-third Se+1.64- site, Se+1.64- is bonded in a 2-coordinate geometry to four Dy3+ and one Se+1.64- atom. In the twenty-fourth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. The Se–Se bond length is 2.85 Å. In the twenty-fifth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twenty-sixth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twenty-seventh Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twenty-eighth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twenty-ninth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the thirtieth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the thirty-first Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ and two Se+1.64- atoms. The Se–Se bond length is 2.53 Å. In the thirty-second Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the thirty-third Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. In the thirty-fourth Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ atoms. In the thirty-fifth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the thirty-sixth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the thirty-seventh Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the thirty-eighth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the thirty-ninth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the fortieth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the forty-first Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the forty-second Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the forty-third Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the forty-fourth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to three Dy3+ and one Se+1.64- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6Se11 by Materials Project

Ho6Se11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.96–3.13 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.95–3.00 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.93–3.01 Å. In the fourth Ho3+ site, Ho3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.87–2.98 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.92–2.99 Å. In the sixth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.94–3.12 Å. In the seventh Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.92–3.13 Å. In the eighth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.93–3.26 Å. In the ninth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.92–3.06 Å. In the tenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.95–2.97 Å. In the eleventh Ho3+ site, Ho3+ is bonded in a pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.86–2.91 Å. In the twelfth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.93–3.07 Å. In the thirteenth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.94–3.25 Å. In the fourteenth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.94–3.20 Å. In the fifteenth Ho3+ site, Ho3+ is bonded in a pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.85–2.93 Å. In the sixteenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.92–3.01 Å. In the seventeenth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.94–3.17 Å. In the eighteenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.91–2.99 Å. In the nineteenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.91–3.02 Å. In the twentieth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.91–3.03 Å. In the twenty-first Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.95–3.12 Å. In the twenty-second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.95–3.02 Å. In the twenty-third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.92–3.04 Å. In the twenty-fourth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Ho–Se bond distances ranging from 2.91–3.00 Å. There are forty-four inequivalent Se+1.64- sites. In the first Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the second Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the third Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the fourth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the fifth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the sixth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the seventh Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the eighth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to three Ho3+ and one Se+1.64- atom. The Se–Se bond length is 2.46 Å. In the ninth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the tenth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the eleventh Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Ho3+ atoms. In the twelfth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the thirteenth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ and one Se+1.64- atom. The Se–Se bond length is 2.86 Å. In the fourteenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the fifteenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the sixteenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the seventeenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the eighteenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the nineteenth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the twentieth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-first Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Ho3+ and two Se+1.64- atoms. The Se–Se bond length is 2.52 Å. In the twenty-second Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Ho3+ atoms. In the twenty-third Se+1.64- site, Se+1.64- is bonded in a 2-coordinate geometry to four Ho3+ and one Se+1.64- atom. In the twenty-fourth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ and one Se+1.64- atom. The Se–Se bond length is 2.86 Å. In the twenty-fifth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the twenty-sixth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the twenty-seventh Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the twenty-eighth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the twenty-ninth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the thirtieth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the thirty-first Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Ho3+ and two Se+1.64- atoms. The Se–Se bond length is 2.52 Å. In the thirty-second Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the thirty-third Se+1.64- site, Se+1.64- is bonded in a 2-coordinate geometry to four Ho3+ and one Se+1.64- atom. In the thirty-fourth Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Ho3+ atoms. In the thirty-fifth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the thirty-sixth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the thirty-seventh Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the thirty-eighth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the thirty-ninth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the fortieth Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the forty-first Se+1.64- site, Se+1.64- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo5 trigonal bipyramids. In the forty-second Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the forty-third Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the forty-fourth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to three Ho3+ and one Se+1.64- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li13Ti22O48 by Materials Project

Li13Ti22O48 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirteen inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the fifth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are three shorter (2.01 Å) and one longer (2.04 Å) Li–O bond lengths. In the ninth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are one shorter (1.98 Å) and three longer (2.02 Å) Li–O bond lengths. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.12 Å) and two longer (2.13 Å) Li–O bond lengths. In the eleventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the twelfth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are one shorter (2.01 Å) and three longer (2.04 Å) Li–O bond lengths. In the thirteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.14 Å. There are sixteen inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.02 Å. In the tenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are five shorter (2.01 Å) and one longer (2.02 Å) Ti–O bond lengths. In the fifteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.07 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 tetrahedra that share corners with two OLiTi3 tetrahedra, corners with four OLi2Ti2 trigonal pyramids, edges with two OLiTi3 tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the second O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the third O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 tetrahedra that share corners with four OLi2Ti2 trigonal pyramids, edges with two equivalent OLiTi3 tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the fourth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the fifth O site, O is bonded to two Li and two Ti atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with three OLiTi3 tetrahedra, corners with six OLiTi3 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Ti atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Ti atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Ti atoms. In the ninth O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 trigonal pyramids that share corners with eight OLi2Ti2 trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the tenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Ti atoms. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Ti atoms. In the thirteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the fourteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the fifteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the sixteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the seventeenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the eighteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the nineteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ti atoms. In the twenty-first O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the twenty-second O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 tetrahedra that share corners with six OLi2Ti2 trigonal pyramids, an edgeedge with one OLiTi3 tetrahedra, and edges with two equivalent OLiTi3 trigonal pyramids. In the twenty-third O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the twenty-fourth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ti atoms. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ti atoms. In the twenty-seventh O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the twenty-ninth O site, O is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Nb2O9 by Materials Project

Ca4Nb2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of Ca–O bond distances ranging from 2.27–2.33 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.75 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.58 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of Ca–O bond distances ranging from 2.27–2.33 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.96 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–3.05 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There are a spread of Ca–O bond distances ranging from 2.29–2.37 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.74 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.81 Å. In the tenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Ca–O bond distances ranging from 2.28–2.37 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.63 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.73 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.91 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.81 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.68 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.91 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three CaO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Nb–O bond distances ranging from 1.92–2.28 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five CaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of Nb–O bond distances ranging from 1.91–2.46 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra and corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of Nb–O bond distances ranging from 1.97–2.42 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five CaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Nb–O bond distances ranging from 1.91–2.47 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three CaO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of Nb–O bond distances ranging from 1.90–2.33 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There are a spread of Nb–O bond distances ranging from 1.92–2.24 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra and corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Nb–O bond distances ranging from 1.98–2.24 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Nb–O bond distances ranging from 1.93–2.22 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted corner-sharing OCa3Nb tetrahedra. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted corner-sharing OCa3Nb tetrahedra. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted corner-sharing OCa3Nb tetrahedra. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the twenty-ninth O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form distorted corner-sharing OCa2Nb2 trigonal pyramids. In the thirtieth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted corner-sharing OCa3Nb trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Ca2+ and one Nb5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2TiO5 by Materials Project

Dy2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Dy–O bond distances ranging from 2.22–2.38 Å. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.11–2.40 Å. In the third Dy3+ site, Dy3+ is bonded to five O2- atoms to form DyO5 trigonal bipyramids that share corners with three DyO6 octahedra, corners with four TiO6 octahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Dy–O bond distances ranging from 2.06–2.24 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.37 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.58 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.17–2.91 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.63 Å. In the eighth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, corners with two equivalent DyO5 trigonal bipyramids, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Dy–O bond distances ranging from 2.17–2.40 Å. In the ninth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and edges with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Dy–O bond distances ranging from 2.22–2.47 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.14–2.52 Å. In the eleventh Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.18–2.73 Å. In the twelfth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.73 Å. In the thirteenth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.17–2.85 Å. In the fourteenth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two TiO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Dy–O bond distances ranging from 2.24–2.50 Å. In the fifteenth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two TiO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Dy–O bond distances ranging from 2.22–2.47 Å. In the sixteenth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.70 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, an edgeedge with one DyO6 octahedra, and an edgeedge with one DyO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–64°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with three TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, an edgeedge with one DyO6 octahedra, and an edgeedge with one DyO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–69°. There are a spread of Ti–O bond distances ranging from 1.85–2.32 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent DyO6 octahedra, corners with two equivalent DyO5 trigonal bipyramids, and an edgeedge with one DyO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ti–O bond distances ranging from 1.90–2.16 Å. In the fourth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one DyO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and a cornercorner with one DyO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 1.83–2.17 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra, corners with two DyO7 pentagonal bipyramids, and edges with two DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Ti–O bond distances ranging from 1.85–2.35 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–64°. There are a spread of Ti–O bond distances ranging from 1.88–2.17 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ti–O bond distances ranging from 1.88–2.25 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra, corners with two DyO7 pentagonal bipyramids, and edges with two DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of Ti–O bond distances ranging from 1.83–2.34 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of edge and corner-sharing ODy3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with eleven ODy3Ti tetrahedra and an edgeedge with one ODy4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the ninth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with three ODy4 tetrahedra and edges with three ODy3Ti tetrahedra. In the tenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of edge and corner-sharing ODy3Ti tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with ten ODy3Ti tetrahedra and an edgeedge with one ODy4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Dy3+ and one Ti4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the twenty-second O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with eight ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Dy3+ atoms. In the twenty-fourth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with three ODy3Ti tetrahedra and edges with three ODy4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 tetrahedra that share corners with seven ODy4 tetrahedra and an edgeedge with one ODy3Ti tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with nine ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the thirtieth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with three ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the thirty-second O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirty-eighth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with six ODy3Ti tetrahedra and edges with two ODy2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2TiO5 by Materials Project

Tb2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.74 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.14–2.54 Å. In the third Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.73 Å. In the fourth Tb3+ site, Tb3+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one TbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Tb–O bond distances ranging from 2.27–2.48 Å. In the fifth Tb3+ site, Tb3+ is bonded to six O2- atoms to form distorted TbO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra and edges with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Tb–O bond distances ranging from 2.13–2.35 Å. In the sixth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.25–2.73 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.74 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.17–2.48 Å. In the ninth Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two TiO5 trigonal bipyramids, corners with two equivalent TiO4 trigonal pyramids, an edgeedge with one TbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Tb–O bond distances ranging from 2.32–2.47 Å. In the tenth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.25–2.64 Å. In the eleventh Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.21–2.66 Å. In the twelfth Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.16–2.63 Å. In the thirteenth Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.43 Å. In the fourteenth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.17–2.59 Å. In the fifteenth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.96 Å. In the sixteenth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.19–2.63 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one TbO7 pentagonal bipyramid and a cornercorner with one TiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form distorted TiO4 trigonal pyramids that share corners with two equivalent TbO7 pentagonal bipyramids and corners with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.77–1.91 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.88–2.53 Å. In the fourth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TbO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, a cornercorner with one TiO4 trigonal pyramid, and an edgeedge with one TbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–76°. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with two equivalent TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one TbO7 pentagonal bipyramid, and an edgeedge with one TbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Ti–O bond distances ranging from 1.90–2.01 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with two equivalent TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one TbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Ti–O bond distances ranging from 1.87–2.32 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TbO6 pentagonal pyramid. There are a spread of Ti–O bond distances ranging from 1.94–2.13 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–2.22 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti trigonal pyramids that share corners with five OTb3Ti tetrahedra and an edgeedge with one OTb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with three OTb3Ti tetrahedra, corners with two equivalent OTb3Ti trigonal pyramids, and an edgeedge with one OTb4 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded to four Tb3+ atoms to form distorted OTb4 tetrahedra that share corners with five OTb4 tetrahedra, edges with two OTb3Ti tetrahedra, and an edgeedge with one OTb3Ti trigonal pyramid. In the twelfth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with six OTb4 tetrahedra, a cornercorner with one OTb3Ti trigonal pyramid, and an edgeedge with one OTb3Ti tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form distorted OTb2Ti2 tetrahedra that share corners with three OTb3Ti tetrahedra and edges with two OTb2Ti2 tetrahedra. In the sixteenth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with six OTb3Ti tetrahedra and edges with two OTb4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the nineteenth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Ti4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tb3+ and one Ti4+ atom. In the twenty-fourth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with four OTb2Ti2 tetrahedra and edges with two OTb3Ti tetrahedra. In the twenty-fifth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with six OTb2Ti2 tetrahedra and edges with two OTb4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tb3+ and one Ti4+ atom. In the twenty-eighth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with two OTb3Ti tetrahedra and edges with two OTb4 tetrahedra. In the thirtieth O2- site, O2- is bonded to four Tb3+ atoms to form distorted OTb4 tetrahedra that share corners with eight OTb4 tetrahedra, a cornercorner with one OTb3Ti trigonal pyramid, and edges with two OTb4 tetrahedra. In the thirty-first O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the thirty-second O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form distorted OTb2Ti2 tetrahedra that share corners with three OTb3Ti tetrahedra and edges with three OTb2Ti2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Tb3+ and one Ti4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Tb3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the thirty-ninth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with three OTb4 tetrahedra, a cornercorner with one OTb3Ti trigonal pyramid, and edges with two OTb4 tetrahedra. In the fortieth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho10Ti6O27 by Materials Project

Ho10Ti6O27 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fifteen inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.12–2.58 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with two equivalent TiO5 square pyramids, a cornercorner with one TiO4 tetrahedra, and edges with two equivalent TiO5 square pyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ho–O bond distances ranging from 2.20–2.55 Å. In the third Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.19–2.40 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.15–2.47 Å. In the fifth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share a cornercorner with one TiO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.14–2.38 Å. In the sixth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 pentagonal pyramids that share an edgeedge with one HoO8 hexagonal bipyramid and edges with two equivalent TiO6 octahedra. There are a spread of Ho–O bond distances ranging from 2.13–2.44 Å. In the seventh Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.17–2.38 Å. In the eighth Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.20–2.37 Å. In the ninth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.20–2.88 Å. In the tenth Ho3+ site, Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.76 Å. In the eleventh Ho3+ site, Ho3+ is bonded to eight O2- atoms to form distorted HoO8 hexagonal bipyramids that share edges with four equivalent TiO6 octahedra, an edgeedge with one HoO6 pentagonal pyramid, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.10–2.59 Å. In the twelfth Ho3+ site, Ho3+ is bonded to eight O2- atoms to form distorted HoO8 hexagonal bipyramids that share edges with two equivalent TiO6 octahedra, edges with two equivalent TiO7 pentagonal bipyramids, and edges with two equivalent TiO5 square pyramids. There are a spread of Ho–O bond distances ranging from 2.14–2.60 Å. In the thirteenth Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 hexagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with two equivalent TiO7 pentagonal bipyramids, and edges with three TiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ho–O bond distances ranging from 2.26–2.29 Å. In the fourteenth Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.19–2.50 Å. In the fifteenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.37 Å. There are nine inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 square pyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, corners with two equivalent TiO5 square pyramids, an edgeedge with one HoO8 hexagonal bipyramid, and an edgeedge with one HoO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ti–O bond distances ranging from 1.81–2.16 Å. In the second Ti4+ site, Ti4+ is bonded in a trigonal pyramidal geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–1.95 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one TiO7 pentagonal bipyramid, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent HoO8 hexagonal bipyramids, and an edgeedge with one HoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Ti–O bond distances ranging from 1.80–2.22 Å. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form distorted TiO4 tetrahedra that share a cornercorner with one HoO6 octahedra and a cornercorner with one HoO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ti–O bond distances ranging from 1.79–2.03 Å. In the fifth Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share corners with two equivalent TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one HoO7 hexagonal pyramid, and edges with two equivalent TiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ti–O bond distances ranging from 1.92–2.17 Å. In the sixth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent TiO6 octahedra, a cornercorner with one TiO7 pentagonal bipyramid, and edges with two equivalent HoO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Ti–O bond distances ranging from 1.79–2.01 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–1.94 Å. In the eighth Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share a cornercorner with one HoO7 hexagonal pyramid, a cornercorner with one TiO6 octahedra, a cornercorner with one TiO7 pentagonal bipyramid, an edgeedge with one HoO8 hexagonal bipyramid, an edgeedge with one HoO7 hexagonal pyramid, and edges with two TiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ti–O bond distances ranging from 1.97–2.15 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one HoO7 hexagonal pyramid, a cornercorner with one HoO7 pentagonal bipyramid, corners with two equivalent TiO7 pentagonal bipyramids, corners with two equivalent TiO5 square pyramids, and edges with two equivalent HoO8 hexagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OHo3Ti tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form distorted OHo3Ti tetrahedra that share corners with four OHo4 tetrahedra and edges with three OHo3Ti tetrahedra. In the fifth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the sixth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form OHo3Ti tetrahedra that share corners with eight OHo3Ti tetrahedra and edges with two equivalent OHo4 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OHo3Ti tetrahedra. In the ninth O2- site, O2- is bonded to four Ho3+ atoms to form distorted OHo4 tetrahedra that share corners with seven OHo4 tetrahedra and edges with four OHo3Ti tetrahedra. In the tenth O2- site, O2- is bonded to two Ho3+ and two Ti4+ atoms to form OHo2Ti2 tetrahedra that share corners with eight OHo4 tetrahedra and edges with three OHoTi3 tetrahedra. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OHo3Ti tetrahedra. In the fourteenth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form OHo3Ti tetrahedra that share corners with six OHo4 tetrahedra and edges with three OHo3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ho3+ atoms. In the seventeenth O2- site, O2- is bonded to four Ho3+ atoms to form OHo4 tetrahedra that share corners with three OHo4 tetrahedra and an edgeedge with one OHo3Ti tetrahedra. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to four Ho3+ atoms to form OHo4 tetrahedra that share corners with six OHo4 tetrahedra and edges with three OHo2Ti2 tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form distorted OHo3Ti tetrahedra that share corners with nine OHo3Ti tetrahedra and edges with five OHo4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded to two Ho3+ and two equivalent Ti4+ atoms to form distorted OHo2Ti2 tetrahedra that share corners with eight OHo4 tetrahedra and edges with four OHoTi3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form OHo3Ti tetrahedra that share corners with eight OHo4 tetrahedra and edges with four OHoTi3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two equivalent Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OHo3Ti tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Ho3+ atoms to form OHo4 tetrahedra that share corners with six OHo4 tetrahedra and edges with four OHo3Ti tetrahedra. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Ti4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Ti4+ atom. In the thirty-second O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form distorted OHo3Ti tetrahedra that share corners with seven OHo3Ti tetrahedra and an edgeedge with one OHo4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two equivalent Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded to four Ho3+ atoms to form corner-sharing OHo4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded to one Ho3+ and three Ti4+ atoms to form a mixture of edge and corner-sharing OHoTi3 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two equivalent Ti4+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd12Zr12O37 by Materials Project

Nd12Zr12O37 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.69 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.80 Å. In the third Nd3+ site, Nd3+ is bonded to six O2- atoms to form distorted NdO6 octahedra that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, corners with three ZrO5 trigonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 80°. There are a spread of Nd–O bond distances ranging from 2.33–2.60 Å. In the fourth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO5 trigonal bipyramid, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one NdO6 octahedra, edges with three ZrO6 octahedra, and an edgeedge with one ZrO5 square pyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Nd–O bond distances ranging from 2.30–2.72 Å. In the fifth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, corners with two ZrO5 trigonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, edges with two equivalent ZrO6 octahedra, and edges with two ZrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Nd–O bond distances ranging from 2.32–2.67 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.77 Å. In the seventh Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, corners with two ZrO5 trigonal bipyramids, edges with two NdO7 hexagonal pyramids, edges with two equivalent ZrO6 octahedra, and edges with two ZrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Nd–O bond distances ranging from 2.33–2.57 Å. In the eighth Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.72 Å. In the ninth Nd3+ site, Nd3+ is bonded to six O2- atoms to form distorted NdO6 octahedra that share corners with two NdO7 hexagonal pyramids, corners with three ZrO5 trigonal bipyramids, edges with two NdO7 hexagonal pyramids, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.31–2.52 Å. In the tenth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one ZrO5 square pyramid, edges with two NdO7 hexagonal pyramids, an edgeedge with one NdO6 octahedra, edges with two equivalent ZrO6 octahedra, and an edgeedge with one ZrO5 square pyramid. There are a spread of Nd–O bond distances ranging from 2.30–2.69 Å. In the eleventh Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO5 trigonal bipyramid, edges with two NdO7 hexagonal pyramids, an edgeedge with one NdO6 octahedra, an edgeedge with one ZrO6 octahedra, an edgeedge with one ZrO5 square pyramid, and edges with two ZrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Nd–O bond distances ranging from 2.32–2.57 Å. In the twelfth Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.84 Å. There are twelve inequivalent Zr+3.17+ sites. In the first Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO6 octahedra, corners with three ZrO5 trigonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one NdO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–80°. There are a spread of Zr–O bond distances ranging from 2.09–2.38 Å. In the second Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two ZrO6 octahedra, corners with four ZrO5 trigonal bipyramids, and edges with two equivalent NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Zr–O bond distances ranging from 2.11–2.19 Å. In the third Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share corners with two NdO7 hexagonal pyramids, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, corners with two equivalent ZrO5 trigonal bipyramids, an edgeedge with one NdO6 octahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Zr–O bond distances ranging from 2.05–2.20 Å. In the fourth Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, corners with two equivalent NdO6 octahedra, corners with three ZrO6 octahedra, corners with two equivalent ZrO5 trigonal bipyramids, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–78°. There are a spread of Zr–O bond distances ranging from 2.09–2.20 Å. In the fifth Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with five ZrO5 trigonal bipyramids, and edges with three NdO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Zr–O bond distances ranging from 2.10–2.24 Å. In the sixth Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with two ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, corners with two ZrO5 trigonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, and an edgeedge with one NdO6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Zr–O bond distances ranging from 2.10–2.20 Å. In the seventh Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, corners with two ZrO5 trigonal bipyramids, and edges with two NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Zr–O bond distances ranging from 2.05–2.18 Å. In the eighth Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, corners with two ZrO5 trigonal bipyramids, and edges with three NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Zr–O bond distances ranging from 2.06–2.15 Å. In the ninth Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form ZrO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, corners with three ZrO6 octahedra, a cornercorner with one ZrO5 trigonal bipyramid, and edges with three NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Zr–O bond distances ranging from 2.08–2.26 Å. In the tenth Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, a cornercorner with one ZrO5 trigonal bipyramid, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Zr–O bond distances ranging from 2.11–2.21 Å. In the eleventh Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with two equivalent ZrO5 square pyramids, a cornercorner with one ZrO5 trigonal bipyramid, edges with three NdO7 hexagonal pyramids, and an edgeedge with one NdO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Zr–O bond distances ranging from 2.08–2.28 Å. In the twelfth Zr+3.17+ site, Zr+3.17+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.14 Å. There are thirty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form ONd2Zr2 tetrahedra that share corners with five ONd2Zr2 tetrahedra and edges with two OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr+3.17+ atoms to form distorted edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fifth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form ONd2Zr2 tetrahedra that share corners with five ONd2Zr2 tetrahedra and edges with two ONd4 tetrahedra. In the sixth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form ONd2Zr2 tetrahedra that share corners with six ONd2Zr2 tetrahedra and edges with two OZr4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the eighth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form distorted ONd2Zr2 tetrahedra that share corners with seven ONd2Zr2 tetrahedra and edges with two ONd4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the tenth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form distorted ONd2Zr2 tetrahedra that share corners with eight ONd4 tetrahedra and edges with two ONd2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the thirteenth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form distorted ONd2Zr2 tetrahedra that share corners with eight ONd2Zr2 tetrahedra and edges with two ONd4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form a mixture of distorted edge and corner-sharing ONd2Zr2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the seventeenth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form distorted ONd2Zr2 tetrahedra that share corners with nine ONd2Zr2 tetrahedra and an edgeedge with one ONd4 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ at

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Th(PSe3)3 by Materials Project

Rb2Th(PSe3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–3.94 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–4.10 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–4.11 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.63–4.10 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.62–4.16 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.49–4.24 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–4.12 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–3.91 Å. There are four inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.01–3.26 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.02–3.26 Å. In the third Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.00–3.28 Å. In the fourth Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.00–3.28 Å. There are twelve inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.24 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.26 Å. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.26 Å. In the fourth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.23 Å. In the fifth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.28 Å. In the sixth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.23 Å. In the seventh P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.28 Å. In the eighth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.28 Å. In the ninth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.24 Å. In the tenth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.29 Å. In the eleventh P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.28 Å. In the twelfth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.29 Å. There are thirty-six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the tenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the twelfth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the fourteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the fifteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the nineteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the twentieth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the twenty-first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the twenty-second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the twenty-third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Rb1+ and one P4+ atom. In the twenty-fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the twenty-sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the twenty-seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the twenty-eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the twenty-ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rb1+ and one P4+ atom. In the thirtieth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the thirty-first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the thirty-second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P4+ atom. In the thirty-third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the thirty-fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the thirty-fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the thirty-sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2FeS4 by Materials Project

FeYb2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Yb+2.50+ sites. In the first Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Yb–S bond distances ranging from 2.75–2.81 Å. In the second Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–S bond distances ranging from 2.76–2.82 Å. In the third Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form edge-sharing YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.73–2.76 Å. In the fourth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with five YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Yb–S bond distances ranging from 2.68–2.85 Å. In the fifth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.69–2.81 Å. In the sixth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.73–2.82 Å. In the seventh Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with four YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.73–2.81 Å. In the eighth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS6 octahedra, corners with four FeS4 tetrahedra, and edges with six YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Yb–S bond distances ranging from 2.83–2.99 Å. In the ninth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with four YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.73–2.81 Å. In the tenth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.66–2.83 Å. In the eleventh Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with five YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.73–2.82 Å. In the twelfth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.66–2.83 Å. In the thirteenth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with two equivalent FeS4 tetrahedra, and edges with seven YbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–S bond distances ranging from 2.70–2.97 Å. In the fourteenth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with two equivalent FeS4 tetrahedra, and edges with seven YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Yb–S bond distances ranging from 2.69–2.84 Å. In the fifteenth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–2.81 Å. In the sixteenth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent FeS4 tetrahedra and edges with eight YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.71–2.82 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with nine YbS6 octahedra and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Fe–S bond distances ranging from 2.14–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with nine YbS6 octahedra and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–S bond distances ranging from 2.19–2.26 Å. In the third Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with ten YbS6 octahedra and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Fe–S bond distances ranging from 2.19–2.31 Å. In the fourth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share edges with six YbS6 octahedra and faces with two FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.41–2.46 Å. In the fifth Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with eleven YbS6 octahedra and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Fe–S bond distances ranging from 2.17–2.31 Å. In the sixth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent YbS6 octahedra, edges with six YbS6 octahedra, and faces with two FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Fe–S bond distances ranging from 2.43–2.61 Å. In the seventh Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Fe–S bond distances ranging from 2.16–2.26 Å. In the eighth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.19–2.99 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Yb+2.50+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.50+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.50+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the thirteenth S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing SYb3Fe2 square pyramids. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to three Yb+2.50+ and two Fe3+ atoms. In the eighteenth S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing SYb3Fe2 square pyramids. In the nineteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twentieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the twenty-first S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing SYb3Fe2 square pyramids. In the twenty-second S2- site, S2- is bonded in a distorted T-shaped geometry to three Yb+2.50+ atoms. In the twenty-third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twenty-fourth S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing SYb3Fe2 square pyramids. In the twenty-fifth S2- site, S2- is bonded to five Yb+2.50+ atoms to form edge-sharing SYb5 square pyramids. In the twenty-sixth S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form distorted SYb3Fe2 square pyramids that share a cornercorner with one SYb5 square pyramid and edges with three SYb3Fe2 square pyramids. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twenty-eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twenty-ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.50+ atoms. In the thirtieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.50+ atoms. In the thirty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the thirty-second S2- site, S2- is bonded to five Yb+2.50+ atoms to form SYb5 square pyramids that share corners with three SYb3Fe2 square pyramids and edges with two equivalent SYb5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4SiO4 by Materials Project

Li4SiO4 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are nineteen 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 LiO6 octahedra, corners with four equivalent LiO5 square pyramids, corners with two equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with six LiO4 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 1.92–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one LiO5 square pyramid, a cornercorner with one SiO4 tetrahedra, corners with seven LiO4 tetrahedra, edges with two LiO6 octahedra, an edgeedge with one LiO5 square pyramid, edges with two LiO4 tetrahedra, and edges with two SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the fifth 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 2.06–2.43 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with four SiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent LiO6 octahedra, edges with two equivalent LiO5 square pyramids, an edgeedge with one SiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.18–2.48 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three LiO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–37°. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two SiO4 tetrahedra, corners with seven LiO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. In the tenth 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 SiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two SiO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent LiO6 octahedra, an edgeedge with one SiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.18–2.55 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent LiO5 square pyramids, an edgeedge with one SiO4 tetrahedra, edges with four LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.15–2.60 Å. In the fourteenth 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 SiO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–41°. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 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 1.95–2.48 Å. There are seven 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 LiO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with nine LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO6 octahedra, corners with seven LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There is one shorter (1.62 Å) and three longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with nine LiO4 tetrahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO6 octahedra, corners with nine LiO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with nine LiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.65 Å) and one longer (1.70 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with eight LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent LiO5 square pyramids, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with nine LiO4 tetrahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to six Li1+ and one Si4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form OLi3Si tetrahedra that share corners with four equivalent OLi5Si octahedra, corners with two equivalent OLi5Si pentagonal pyramids, corners with four OLi4Si trigonal bipyramids, and an edgeedge with one OLi5Si pentagonal pyramid. The corner-sharing octahedral tilt angles are 67°. In the third O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted OLi3Si trigonal pyramids that share corners with three OLi5Si octahedra and corners with nine OLi4Si trigonal bipyramids. The corner-sharing octahedra tilt angles range from 66–68°. In the fourth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form OLi4Si trigonal bipyramids that share corners with two equivalent OLi5Si octahedra, a cornercorner with one OLi3Si tetrahedra, corners with four OLi4Si trigonal bipyramids, corners with two equivalent OLi3Si trigonal pyramids, and edges with two equivalent OLi4Si trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. In the fifth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form OLi4Si trigonal bipyramids that share a cornercorner with one OLi5Si octahedra, corners with two equivalent OLi3Si tetrahedra, corners with four OLi4Si trigonal bipyramids, a cornercorner with one OLi3Si trigonal pyramid, and edges with two OLi4Si trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the seventh O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form OLi3Si tetrahedra that share corners with two equivalent OLi5Si octahedra and corners with nine OLi4Si trigonal bipyramids. The corner-sharing octahedral tilt angles are 69°. In the eighth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form distorted OLi4Si trigonal bipyramids that share a cornercorner with one OLi5Si octahedra, corners with three OLi3Si tetrahedra, corners with four OLi4Si trigonal bipyramids, an edgeedge with one OLi5Si pentagonal pyramid, and an edgeedge with one OLi4Si trigonal bipyramid. The corner-sharing octahedral tilt angles are 28°. In the ninth O2- site, O2- is bonded to five Li1+ and one Si4+ atom to form distorted OLi5Si octahedra that share corners with thre

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Ge2O7 by Materials Project

Gd2Ge2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with six GeO4 tetrahedra, an edgeedge with one GdO7 pentagonal bipyramid, and an edgeedge with one GeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.63 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.59 Å. In the third Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.52 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.74 Å. In the fifth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.68 Å. In the sixth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.84 Å. In the seventh Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.67 Å. In the eighth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.59 Å. In the ninth Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with six GeO4 tetrahedra, an edgeedge with one GdO7 pentagonal bipyramid, and an edgeedge with one GeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.63 Å. In the tenth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.76 Å. In the eleventh Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.63 Å. In the twelfth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.70 Å. There are twelve inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GdO7 pentagonal bipyramids and a cornercorner with one GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the second Ge4+ site, Ge4+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–1.90 Å. In the third Ge4+ site, Ge4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.74–2.43 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GdO7 pentagonal bipyramids and a cornercorner with one GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the sixth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the seventh Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the eighth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GdO7 pentagonal bipyramids, corners with two GeO4 tetrahedra, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the ninth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid and a cornercorner with one GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.88 Å. In the tenth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the eleventh Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid and a cornercorner with one GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.90 Å. In the twelfth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GdO7 pentagonal bipyramids, corners with two GeO4 tetrahedra, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two Ge4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Ge4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Ge4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two Ge4+ atoms. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Ge4+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Ge4+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ge4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Ge4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Ge4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Ge4+ atoms. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the forty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Ge4+ atom. In the forty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗