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DOE OSTI2020

Materials Data on La3Nd3Al22 by Materials Project

Nd3La3Al22 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of Nd–Al bond distances ranging from 3.22–3.63 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Al atoms. There are a spread of Nd–Al bond distances ranging from 3.26–3.60 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Al atoms. There are a spread of Nd–Al bond distances ranging from 3.27–3.60 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of La–Al bond distances ranging from 3.23–3.63 Å. In the second La site, La is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of La–Al bond distances ranging from 3.23–3.63 Å. In the third La site, La is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of La–Al bond distances ranging from 3.23–3.64 Å. There are twenty-two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.78 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to four Nd and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–2.76 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.77 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.78 Å. In the fifth Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are three shorter (2.65 Å) and one longer (2.78 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 9-coordinate geometry to four Nd and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.76 Å. In the seventh Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are three shorter (2.65 Å) and one longer (2.78 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.77 Å. In the ninth Al site, Al is bonded to two equivalent Nd, two La, and eight Al atoms to form distorted AlLa2Nd2Al8 cuboctahedra that share corners with four AlLa2Nd2Al8 cuboctahedra, an edgeedge with one AlLaNd3Al8 cuboctahedra, and faces with five AlLa2Nd2Al8 cuboctahedra. There are four shorter (2.84 Å) and two longer (3.10 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded to three Nd, one La, and eight Al atoms to form distorted AlLaNd3Al8 cuboctahedra that share corners with four AlLa2Nd2Al8 cuboctahedra, an edgeedge with one AlLa2Nd2Al8 cuboctahedra, and faces with five AlLaNd3Al8 cuboctahedra. There are four shorter (2.84 Å) and two longer (3.09 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded to two equivalent Nd, two La, and eight Al atoms to form distorted AlLa2Nd2Al8 cuboctahedra that share corners with four AlLa2Nd2Al8 cuboctahedra, an edgeedge with one AlLaNd3Al8 cuboctahedra, and faces with five AlLa2Nd2Al8 cuboctahedra. There are four shorter (2.84 Å) and two longer (3.10 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded to three Nd, one La, and eight Al atoms to form distorted AlLaNd3Al8 cuboctahedra that share corners with four AlLa2Nd2Al8 cuboctahedra, an edgeedge with one AlLa2Nd2Al8 cuboctahedra, and faces with five AlLaNd3Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.84–3.10 Å. In the thirteenth Al site, Al is bonded to four La and eight Al atoms to form distorted face-sharing AlLa4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.89–2.91 Å. In the fourteenth Al site, Al is bonded to two equivalent Nd, two equivalent La, and eight Al atoms to form distorted face-sharing AlLa2Nd2Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.88–2.91 Å. In the fifteenth Al site, Al is bonded in a 10-coordinate geometry to one Nd, three La, and six Al atoms. In the sixteenth Al site, Al is bonded in a 10-coordinate geometry to three Nd, one La, and six Al atoms. In the seventeenth Al site, Al is bonded in a 10-coordinate geometry to two Nd, two equivalent La, and six Al atoms. In the eighteenth Al site, Al is bonded in a 10-coordinate geometry to one Nd, three La, and six Al atoms. In the nineteenth Al site, Al is bonded in a 10-coordinate geometry to one Nd, three La, and six Al atoms. In the twentieth Al site, Al is bonded in a 10-coordinate geometry to three Nd, one La, and six Al atoms. In the twenty-first Al site, Al is bonded in a 10-coordinate geometry to one Nd, three La, and six Al atoms. In the twenty-second Al site, Al is bonded in a 10-coordinate geometry to two Nd, two equivalent La, and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb14(P8Ir11)3 by Materials Project

Tb14(Ir11P8)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.13–3.40 Å. There are a spread of Tb–P bond distances ranging from 2.95–3.16 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 2.98–3.35 Å. There are a spread of Tb–P bond distances ranging from 2.96–3.13 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 2.98–3.36 Å. There are a spread of Tb–P bond distances ranging from 2.98–3.14 Å. In the fourth Tb site, Tb is bonded in a 7-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 2.97–3.37 Å. There are a spread of Tb–P bond distances ranging from 2.96–3.13 Å. In the fifth Tb site, Tb is bonded in a 7-coordinate geometry to eight Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.03–3.39 Å. There are a spread of Tb–P bond distances ranging from 2.98–3.16 Å. In the sixth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.04–3.37 Å. There are a spread of Tb–P bond distances ranging from 3.02–3.14 Å. In the seventh Tb site, Tb is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.04–3.42 Å. There are a spread of Tb–P bond distances ranging from 3.04–3.14 Å. In the eighth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.04–3.38 Å. There are a spread of Tb–P bond distances ranging from 3.02–3.15 Å. In the ninth Tb site, Tb is bonded to six Ir and six P atoms to form distorted TbP6Ir6 cuboctahedra that share a cornercorner with one IrTb4P4Ir4 cuboctahedra, edges with four IrTb4P4Ir4 cuboctahedra, faces with two equivalent TbP6Ir6 cuboctahedra, and faces with two equivalent IrTb3P4Ir5 cuboctahedra. There are a spread of Tb–Ir bond distances ranging from 3.01–3.09 Å. There are a spread of Tb–P bond distances ranging from 2.91–3.13 Å. In the tenth Tb site, Tb is bonded to ten Ir and six P atoms to form distorted TbP6Ir10 cuboctahedra that share corners with four IrTb4P4Ir4 cuboctahedra, edges with four IrTb4P4Ir4 cuboctahedra, faces with two equivalent TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Tb–Ir bond distances ranging from 2.98–3.53 Å. There are a spread of Tb–P bond distances ranging from 2.95–3.12 Å. In the eleventh Tb site, Tb is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.11–3.37 Å. There are a spread of Tb–P bond distances ranging from 2.89–3.07 Å. In the twelfth Tb site, Tb is bonded in a 12-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.14–3.37 Å. There are a spread of Tb–P bond distances ranging from 2.89–3.13 Å. In the thirteenth Tb site, Tb is bonded in a 12-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.12–3.28 Å. There are a spread of Tb–P bond distances ranging from 2.91–3.09 Å. In the fourteenth Tb site, Tb is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.11–3.37 Å. There are a spread of Tb–P bond distances ranging from 2.88–3.08 Å. There are thirty-three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to four Tb, two equivalent Ir, and four P atoms. Both Ir–Ir bond lengths are 2.80 Å. There are a spread of Ir–P bond distances ranging from 2.30–2.45 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four Tb, four Ir, and four P atoms. There are two shorter (2.77 Å) and two longer (2.79 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.33–2.45 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to four Tb, four Ir, and four P atoms. Both Ir–Ir bond lengths are 2.80 Å. There are a spread of Ir–P bond distances ranging from 2.33–2.45 Å. In the fourth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form a mixture of distorted corner and face-sharing IrTb4P4Ir4 cuboctahedra. Both Ir–Ir bond lengths are 2.79 Å. There are a spread of Ir–P bond distances ranging from 2.35–2.43 Å. In the fifth Ir site, Ir is bonded to three Tb, five Ir, and four P atoms to form distorted IrTb3P4Ir5 cuboctahedra that share corners with three IrTb4P4Ir4 cuboctahedra, faces with two equivalent TbP6Ir6 cuboctahedra, and faces with three IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.76–2.83 Å. There are a spread of Ir–P bond distances ranging from 2.30–2.61 Å. In the sixth Ir site, Ir is bonded to three Tb, five Ir, and four P atoms to form distorted IrTb3P4Ir5 cuboctahedra that share corners with seven IrTb4P4Ir4 cuboctahedra, an edgeedge with one IrTb3P4Ir5 cuboctahedra, faces with two equivalent TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.76–2.81 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.62 Å. In the seventh Ir site, Ir is bonded in a 10-coordinate geometry to three Tb, three Ir, and four P atoms. There are one shorter (2.73 Å) and two longer (2.82 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.30–2.70 Å. In the eighth Ir site, Ir is bonded to three Tb, five Ir, and four P atoms to form distorted IrTb3P4Ir5 cuboctahedra that share corners with five IrTb4P4Ir4 cuboctahedra, an edgeedge with one IrTb3P4Ir5 cuboctahedra, faces with two equivalent TbP6Ir10 cuboctahedra, and faces with five IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.76–2.81 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.63 Å. In the ninth Ir site, Ir is bonded in a 11-coordinate geometry to three Tb, four Ir, and four P atoms. Both Ir–Ir bond lengths are 2.80 Å. There are two shorter (2.45 Å) and two longer (2.51 Å) Ir–P bond lengths. In the tenth Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, five Ir, and four P atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Ir–Ir bond lengths. There are two shorter (2.37 Å) and two longer (2.62 Å) Ir–P bond lengths. In the eleventh Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, five Ir, and four P atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Ir–Ir bond lengths. There are two shorter (2.37 Å) and two longer (2.63 Å) Ir–P bond lengths. In the twelfth Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, five Ir, and four P atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Ir–Ir bond lengths. There are two shorter (2.37 Å) and two longer (2.63 Å) Ir–P bond lengths. In the thirteenth Ir site, Ir is bonded in a 9-coordinate geometry to six Tb and three P atoms. There are a spread of Ir–P bond distances ranging from 2.33–2.35 Å. In the fourteenth Ir site, Ir is bonded in a 9-coordinate geometry to six Tb and three P atoms. There are a spread of Ir–P bond distances ranging from 2.30–2.33 Å. In the fifteenth Ir site, Ir is bonded in a 9-coordinate geometry to six Tb and three P atoms. There are a spread of Ir–P bond distances ranging from 2.30–2.33 Å. In the sixteenth Ir site, Ir is bonded in a 9-coordinate geometry to six Tb and three P atoms. There are a spread of Ir–P bond distances ranging from 2.30–2.34 Å. In the seventeenth Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, three Ir, and four P atoms. Both Ir–Ir bond lengths are 2.90 Å. There are a spread of Ir–P bond distances ranging from 2.34–2.51 Å. In the eighteenth Ir site, Ir is bonded in a 12-coordinate geometry to five Tb, three Ir, and four P atoms. Both Ir–Ir bond lengths are 2.87 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.50 Å. In the nineteenth Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, three Ir, and four P atoms. Both Ir–Ir bond lengths are 2.85 Å. There are a spread of Ir–P bond distances ranging from 2.28–2.53 Å. In the twentieth Ir site, Ir is bonded in a 12-coordinate geometry to five Tb, three Ir, and four P atoms. Both Ir–Ir bond lengths are 2.87 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.50 Å. In the twenty-first Ir site, Ir is bonded in a 12-coordinate geometry to four Tb, four Ir, and four P atoms. Both Ir–Ir bond lengths are 2.85 Å. There are a spread of Ir–P bond distances ranging from 2.38–2.49 Å. In the twenty-second Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with two equivalent TbP6Ir10 cuboctahedra, corners with six IrTb4P4Ir4 cuboctahedra, a faceface with one TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. Both Ir–Ir bond lengths are 2.84 Å. There are a spread of Ir–P bond distances ranging from 2.39–2.53 Å. In the twenty-third Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share a cornercorner with one TbP6Ir6 cuboctahedra, corners with four IrTb4P4Ir4 cuboctahedra, and faces with two equivalent IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.40–2.53 Å. In the twenty-fourth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with two equivalent TbP6Ir10 cuboctahedra, corners with five IrTb4P4Ir4 cuboctahedra, a faceface with one TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.39–2.52 Å. In the twenty-fifth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form a mixture of distorted corner and face-sharing IrTb4P4Ir4 cuboctahedra. All Ir–Ir bond lengths are 2.81 Å. There are two shorter (2.44 Å) and two longer (2.45 Å) Ir–P bond lengths. In the twenty-sixth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form a mixture of distorted corner and face-sharing IrTb4P4Ir4 cuboctahedra. There are two shorter (2.81 Å) and two longer (2.82 Å) Ir–Ir bond lengths. There are two shorter (2.45 Å) and two longer (2.46 Å) Ir–P bond lengths. In the twenty-seventh Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with four IrTb4P4Ir4 cuboctahedra, edges with two equivalent TbP6Ir6 cuboctahedra, and faces with five IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.46–2.49 Å. In the twenty-eighth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with six IrTb4P4Ir4 cuboctahedra, edges with two equivalent TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.37–2.57 Å. In the twenty-ninth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with six IrTb4P4Ir4 cuboctahedra, edges with two equivalent TbP6Ir6 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.37–2.59 Å. In the thirtieth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with eight IrTb4P4Ir4 cuboctahedra, edges with two equivalent TbP6Ir10 cuboctahedra, and faces with seven IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond di

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca12FeCo7O24 by Materials Project

Ca12FeCo7O24 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first 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 2.32–2.59 Å. In the second 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 2.36–2.59 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.57 Å. In the fourth 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 2.36–2.61 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 2.35–2.60 Å. In the sixth 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 2.31–2.59 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.58 Å. In the eighth 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 2.36–2.61 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share faces with two equivalent CoO6 octahedra. There are four shorter (2.08 Å) and two longer (2.09 Å) Fe–O bond lengths. There are five inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a faceface with one FeO6 pentagonal pyramid and a faceface with one CoO6 pentagonal pyramid. There is five shorter (1.94 Å) and one longer (1.95 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.02 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 2.07–2.09 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 2.06–2.08 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. There are two shorter (2.07 Å) and four longer (2.09 Å) Co–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+, one Fe3+, and one Co3+ atom to form distorted OCa4FeCo octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form a mixture of distorted corner, edge, and face-sharing OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to four Ca2+, one Fe3+, and one Co3+ atom to form distorted OCa4FeCo octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fourth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the fifth O2- site, O2- is bonded to four Ca2+, one Fe3+, and one Co3+ atom to form a mixture of distorted corner, edge, and face-sharing OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the sixth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the seventh O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eighth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4FeCo octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the ninth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4FeCo octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the tenth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eleventh O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the twelfth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4Co2 octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3NdTaAl3O12 by Materials Project

Sr3NdTaAl3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.85 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.96 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.01 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.03 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.05 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.12 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.48–3.11 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.96 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Al–O bond distances ranging from 1.91–1.98 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Al–O bond distances ranging from 1.90–1.97 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Al–O bond distances ranging from 1.92–1.97 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to four Sr, one Ta, and one Al atom. In the second O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the third O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with five OSr4Al2 octahedra. The corner-sharing octahedra tilt angles range from 2–58°. In the fourth O site, O is bonded in a 2-coordinate geometry to two Sr, two Nd, one Ta, and one Al atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sr, two Nd, and two Ta atoms. In the sixth O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with five OSr4Al2 octahedra, edges with two OSr3NdAl2 octahedra, and faces with six OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the seventh O site, O is bonded in a 6-coordinate geometry to three Sr, one Nd, and two Al atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to four Sr and two Al atoms. In the ninth O site, O is bonded in a distorted linear geometry to three Sr, one Nd, one Ta, and one Al atom. In the tenth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with nine OSr4Al2 octahedra and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eleventh O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent Nd, one Ta, and one Al atom. In the twelfth O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with eight OSr3NdAl2 octahedra, edges with two equivalent OSr4Al2 octahedra, and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 11–62°. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Sr, one Nd, and two Ta atoms. In the fourteenth O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with five OSr4Al2 octahedra, edges with two OSr3NdAl2 octahedra, and faces with six OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fifteenth O site, O is bonded in a 6-coordinate geometry to three Sr, one Nd, and two Al atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to four Sr and two Al atoms. In the seventeenth O site, O is bonded in a 2-coordinate geometry to three Sr, one Nd, one Ta, and one Al atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent Nd, one Ta, and one Al atom. In the nineteenth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with nine OSr4Al2 octahedra, edges with two equivalent OSr3NdAl2 octahedra, and faces with two OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the twentieth O site, O is bonded in a distorted linear geometry to three Sr, one Nd, and two Al atoms. In the twenty-first O site, O is bonded in a distorted linear geometry to four Sr, one Ta, and one Al atom. In the twenty-second O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the twenty-third O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with five OSr4Al2 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two Sr, two Nd, one Ta, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Ga7Ag5 by Materials Project

Sm4Ag5Ga7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to six Ag and eight Ga atoms. There are a spread of Sm–Ag bond distances ranging from 3.07–3.51 Å. There are a spread of Sm–Ga bond distances ranging from 3.06–3.48 Å. In the second Sm site, Sm is bonded in a 11-coordinate geometry to six Ag and eight Ga atoms. There are a spread of Sm–Ag bond distances ranging from 3.26–3.51 Å. There are a spread of Sm–Ga bond distances ranging from 3.06–3.49 Å. In the third Sm site, Sm is bonded in a 11-coordinate geometry to five Ag and nine Ga atoms. There are a spread of Sm–Ag bond distances ranging from 3.27–3.50 Å. There are a spread of Sm–Ga bond distances ranging from 3.05–3.47 Å. In the fourth Sm site, Sm is bonded in a 11-coordinate geometry to seven Ag and seven Ga atoms. There are a spread of Sm–Ag bond distances ranging from 3.11–3.51 Å. There are a spread of Sm–Ga bond distances ranging from 3.06–3.49 Å. There are five inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to five Sm, two equivalent Ag, and five Ga atoms. Both Ag–Ag bond lengths are 3.06 Å. There are a spread of Ag–Ga bond distances ranging from 2.73–2.94 Å. In the second Ag site, Ag is bonded in a 12-coordinate geometry to five Sm, three Ag, and four Ga atoms. There are one shorter (2.83 Å) and two longer (3.08 Å) Ag–Ag bond lengths. There are a spread of Ag–Ga bond distances ranging from 2.72–2.93 Å. In the third Ag site, Ag is bonded in a 12-coordinate geometry to five Sm, two equivalent Ag, and five Ga atoms. There are a spread of Ag–Ga bond distances ranging from 2.73–2.94 Å. In the fourth Ag site, Ag is bonded in a 12-coordinate geometry to five Sm, four Ag, and three Ga atoms. Both Ag–Ag bond lengths are 2.95 Å. There are a spread of Ag–Ga bond distances ranging from 2.72–2.79 Å. In the fifth Ag site, Ag is bonded in a 10-coordinate geometry to four Sm, three Ag, and three Ga atoms. There are two shorter (2.66 Å) and one longer (2.79 Å) Ag–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to five Sm, two Ag, and three Ga atoms. There are two shorter (2.67 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to five Sm, three Ag, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.67 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to five Sm, two Ag, and three Ga atoms. There are two shorter (2.67 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to five Sm, four Ag, and one Ga atom. The Ga–Ga bond length is 2.79 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to four Sm, three Ag, and three Ga atoms. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Sm, three Ag, and three Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four Sm, three Ag, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ce2Y4Fe3(CuO8)3 by Materials Project

Sr6Ce2Y4Fe3(CuO8)3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.70–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.92 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.88 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.32–2.98 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.85 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–2.94 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.47 Å) Ce–O bond lengths. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.48 Å) Ce–O bond lengths. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.47 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.61 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.49 Å) Y–O bond lengths. In the fourth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.60 Å) Y–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There is one shorter (1.90 Å) and four longer (1.99 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There is one shorter (1.92 Å) and four longer (1.97 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There is one shorter (1.91 Å) and four longer (1.99 Å) Fe–O bond length. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.95 Å) and one longer (2.11 Å) Cu–O bond lengths. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.97 Å) and one longer (2.12 Å) Cu–O bond lengths. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.97 Å) and one longer (2.16 Å) Cu–O bond lengths. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms to form distorted OSr2Y2Cu2 octahedra that share corners with eight OSr2Y2Cu2 octahedra, corners with six equivalent OY4 tetrahedra, edges with two equivalent OSr2Y2Cu2 octahedra, an edgeedge with one OY4 tetrahedra, and faces with six OSr2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce4+, and two equivalent Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce4+, and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OCe2Y2 tetrahedra. In the eighth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with six equivalent OSr2Y2Cu2 octahedra, corners with four equivalent OY4 tetrahedra, an edgeedge with one OSr2Y2Cu2 octahedra, and edges with four equivalent OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–70°. In the ninth O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OCe2Y2 tetrahedra. In the tenth O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with eight OSr2Y2Cu2 octahedra and edges with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 4–45°. In the eleventh O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with four equivalent OSr5Fe octahedra and edges with eight OSr5Cu octahedra. The corner-sharing octahedral tilt angles are 8°. In the twelfth O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with four equivalent OSr5Fe octahedra and edges with eight OSr5Cu octahedra. The corner-sharing octahedral tilt angles are 6°. In the thirteenth O2- site, O2- is bonded to five Sr2+ and one Cu+2.33+ atom to form distorted OSr5Cu octahedra that share corners with twelve OSr2Y2Cu2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. In the fourteenth O2- site, O2- is bonded to five Sr2+ and one Cu+2.33+ atom to form a mixture of distorted edge and corner-sharing OSr5Cu octahedra. The corner-sharing octahedral tilt angles are 14°. In the fifteenth O2- site, O2- is bonded to five Sr2+ and one Cu+2.33+ atom to form a mixture of distorted edge and corner-sharing OSr5Cu octahedra. The corner-sharing octahedral tilt angles are 16°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5Te9 by Materials Project

Tb5Te9 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are twelve inequivalent Tb+3.60+ sites. In the first Tb+3.60+ site, Tb+3.60+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.16–3.36 Å. In the second Tb+3.60+ site, Tb+3.60+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.14–3.28 Å. In the third Tb+3.60+ site, Tb+3.60+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.13–3.30 Å. In the fourth Tb+3.60+ site, Tb+3.60+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.14–3.32 Å. In the fifth Tb+3.60+ site, Tb+3.60+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.22–3.32 Å. In the sixth Tb+3.60+ site, Tb+3.60+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.14–3.32 Å. In the seventh Tb+3.60+ site, Tb+3.60+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.13–3.30 Å. In the eighth Tb+3.60+ site, Tb+3.60+ is bonded in a distorted pentagonal bipyramidal geometry to seven Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.13–3.17 Å. In the ninth Tb+3.60+ site, Tb+3.60+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.22–3.32 Å. In the tenth Tb+3.60+ site, Tb+3.60+ is bonded in a distorted pentagonal bipyramidal geometry to seven Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.13–3.17 Å. In the eleventh Tb+3.60+ site, Tb+3.60+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.14–3.29 Å. In the twelfth Tb+3.60+ site, Tb+3.60+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.16–3.36 Å. There are twenty-two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Tb+3.60+ and one Te2- atom. The Te–Te bond length is 3.04 Å. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Tb+3.60+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to four Tb+3.60+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Tb+3.60+ and two equivalent Te2- atoms. In the fifth Te2- site, Te2- is bonded to five Tb+3.60+ atoms to form a mixture of distorted corner and edge-sharing TeTb5 trigonal bipyramids. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Tb+3.60+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to four Tb+3.60+ and two equivalent Te2- atoms. Both Te–Te bond lengths are 3.04 Å. In the eighth Te2- site, Te2- is bonded to five Tb+3.60+ atoms to form a mixture of distorted corner and edge-sharing TeTb5 trigonal bipyramids. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb+3.60+ atoms. In the tenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb+3.60+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb+3.60+ atoms. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb+3.60+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb+3.60+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb+3.60+ atoms. In the fifteenth Te2- site, Te2- is bonded to five Tb+3.60+ atoms to form a mixture of distorted corner and edge-sharing TeTb5 trigonal bipyramids. In the sixteenth Te2- site, Te2- is bonded to five Tb+3.60+ atoms to form a mixture of distorted corner and edge-sharing TeTb5 trigonal bipyramids. In the seventeenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb+3.60+ atoms. In the eighteenth Te2- site, Te2- is bonded to five Tb+3.60+ atoms to form a mixture of distorted corner and edge-sharing TeTb5 trigonal bipyramids. In the nineteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Tb+3.60+ and one Te2- atom. In the twentieth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Tb+3.60+ atoms. In the twenty-first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Tb+3.60+ atoms. In the twenty-second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Tb+3.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2ZnSb2 by Materials Project

Ca2ZnSb2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.13–3.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.16–3.27 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.16–3.64 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.14–3.28 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.17–3.27 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.18–3.28 Å. In the seventh Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form distorted CaSb6 octahedra that share corners with ten CaSb6 octahedra, edges with four CaSb6 octahedra, edges with two equivalent ZnSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Ca–Sb bond distances ranging from 3.17–3.55 Å. In the eighth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form distorted CaSb6 octahedra that share corners with ten CaSb6 octahedra, edges with four CaSb6 octahedra, edges with two equivalent ZnSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Ca–Sb bond distances ranging from 3.18–3.59 Å. In the ninth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with four ZnSb4 tetrahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Ca–Sb bond distances ranging from 3.12–3.32 Å. In the tenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with four ZnSb4 tetrahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Ca–Sb bond distances ranging from 3.19–3.40 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with four ZnSb4 tetrahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of Ca–Sb bond distances ranging from 3.19–3.37 Å. In the twelfth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with four ZnSb4 tetrahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Ca–Sb bond distances ranging from 3.17–3.41 Å. In the thirteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, edges with two ZnSb4 tetrahedra, and faces with two CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Ca–Sb bond distances ranging from 3.26–3.37 Å. In the fourteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with six CaSb6 octahedra, edges with two ZnSb4 tetrahedra, and faces with two CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Ca–Sb bond distances ranging from 3.16–3.44 Å. In the fifteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form distorted CaSb6 octahedra that share corners with nine CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–57°. There are a spread of Ca–Sb bond distances ranging from 3.21–3.48 Å. In the sixteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with nine CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–54°. There are a spread of Ca–Sb bond distances ranging from 3.21–3.52 Å. In the seventeenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with seven CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–54°. There are a spread of Ca–Sb bond distances ranging from 3.22–3.49 Å. In the eighteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with seven CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–55°. There are a spread of Ca–Sb bond distances ranging from 3.23–3.45 Å. There are nine inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with seven CaSb6 octahedra, corners with four ZnSb4 tetrahedra, an edgeedge with one CaSb6 octahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Zn–Sb bond distances ranging from 2.68–2.95 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with seven CaSb6 octahedra, corners with four ZnSb4 tetrahedra, an edgeedge with one CaSb6 octahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Zn–Sb bond distances ranging from 2.69–2.96 Å. In the third Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with seven CaSb6 octahedra, corners with four ZnSb4 tetrahedra, edges with three CaSb6 octahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 31–61°. There are a spread of Zn–Sb bond distances ranging from 2.66–2.86 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with seven CaSb6 octahedra, corners with four ZnSb4 tetrahedra, edges with three CaSb6 octahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 32–61°. There are a spread of Zn–Sb bond distances ranging from 2.71–2.96 Å. In the fifth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with three ZnSb4 tetrahedra, and edges with five CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are a spread of Zn–Sb bond distances ranging from 2.76–2.84 Å. In the sixth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with three ZnSb4 tetrahedra, and edges with five CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of Zn–Sb bond distances ranging from 2.75–2.86 Å. In the seventh Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with three ZnSb4 tetrahedra, edges with five CaSb6 octahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–53°. There are a spread of Zn–Sb bond distances ranging from 2.74–2.88 Å. In the eighth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with three ZnSb4 tetrahedra, edges with five CaSb6 octahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Zn–Sb bond distances ranging from 2.70–2.92 Å. In the ninth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are one shorter (2.58 Å) and two longer (2.64 Å) Zn–Sb bond lengths. There are eighteen inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Ca2+ and three Zn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Ca2+ and two equivalent Zn2+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms. In the sixth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms. In the seventh Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two equivalent Zn2+ atoms. In the eighth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Ca2+ and two equivalent Zn2+ atoms. In the ninth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the tenth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the eleventh Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the twelfth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the thirteenth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Ca2+ and three Zn2+ atoms. In the fourteenth Sb3- site, Sb3- is bonded to six Ca2+ and one Zn2+ atom to form distorted edge-sharing SbCa6Zn pentagonal bipyramids. In the fifteenth Sb3- site, Sb3- is bonded to six Ca2+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SbCa6Zn pentagonal bipyramids. In the sixteenth Sb3- site, Sb3- is bonded to six Ca2+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SbCa6Zn pentagonal bipyramids. In the seventeenth Sb3- site, Sb3- is bonded in a distorted body-centered cubic geometry to six Ca2+ and two Zn2+ atoms. In the eighteenth Sb3- site, Sb3- is bonded in a distorted body-centered cubic geometry to six Ca2+ and two Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Ce3Ti6Nb2O24 by Materials Project

Na5Ce3Ti6Nb2O24 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.55 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.55 Å. In the third Na1+ site, Na1+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.56 Å. In the fourth Na1+ site, Na1+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.55 Å. In the fifth Na1+ site, Na1+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.85 Å. There are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.46 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.48 Å. In the third Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.47 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 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 and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–30°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. There are a spread of Ti–O bond distances ranging from 1.90–2.04 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Nb–O bond distances ranging from 1.93–2.15 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–28°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ce3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ce3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, one Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, one Ti4+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ce3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ti4+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, one Ti4+, and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, one Ti4+, and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+, one Ti4+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Fe4(BO3)8 by Materials Project

Li9Fe4(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.32 Å. In the second Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one FeO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.50 Å. In the third Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.34 Å. In the fourth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.35 Å. In the fifth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.38 Å. In the sixth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.21 Å. In the seventh Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.40 Å. In the eighth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.29 Å. In the ninth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO5 trigonal bipyramids, corners with three FeO5 trigonal bipyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.06 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. In the third Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.08 Å. In the fourth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Li and one B atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one B atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one B atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one B atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one B atom. In the ninth O site, O is bonded to two Li, one Fe, and one B atom to form distorted corner-sharing OLi2FeB tetrahedra. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to three Li and one B atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the fourteenth O site, O is bonded to two Li, one Fe, and one B atom to form distorted corner-sharing OLi2FeB tetrahedra. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Li and one B atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one B atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one B atom. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one B atom. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one B atom. In the twenty-first O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one B atom. In the twenty-second O site, O is bonded to four Li and one B atom to form distorted corner-sharing OLi4B trigonal bipyramids. In the twenty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.98 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.98 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.13 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.84 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–2.94 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.09 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.97 Å. In the eighth Mg site, Mg is bonded in a 1-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.95 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.15 Å. In the tenth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.01 Å. In the eleventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.91 Å. In the twelfth Mg site, Mg is bonded in a 12-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.13 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.46 Å) and one longer (2.48 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.34 Å) and one longer (2.45 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.55 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.47 Å) and one longer (2.52 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.42 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.74 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.37 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.54 Å. In the ninth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the tenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to four Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na15Mo7N19 by Materials Project

Na15Mo7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.60–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.43–2.76 Å. In the third Na1+ site, Na1+ is bonded to four N3- atoms to form NaN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra, corners with four MoN4 tetrahedra, and an edgeedge with one NaN4 trigonal pyramid. There are a spread of Na–N bond distances ranging from 2.48–2.68 Å. In the fourth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 trigonal pyramids that share corners with three NaN4 tetrahedra, corners with three MoN4 tetrahedra, an edgeedge with one NaN4 tetrahedra, and an edgeedge with one MoN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.37–2.54 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.44–2.79 Å. In the sixth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra, corners with five MoN4 tetrahedra, and a cornercorner with one NaN4 trigonal pyramid. There are a spread of Na–N bond distances ranging from 2.38–2.71 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted pentagonal planar geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.43–2.69 Å. In the eighth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.35–2.60 Å. In the ninth Na1+ site, Na1+ is bonded to four N3- atoms to form NaN4 tetrahedra that share corners with five MoN4 tetrahedra, corners with two equivalent NaN4 trigonal pyramids, and an edgeedge with one NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.36–2.74 Å. In the tenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–3.06 Å. In the eleventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.36–2.60 Å. In the twelfth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.45–3.06 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.51–2.74 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.47–2.81 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.32–3.16 Å. In the sixteenth Na1+ site, Na1+ is bonded in a distorted linear geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.42–3.08 Å. There are seven inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra and corners with three MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.79–1.93 Å. In the second Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra and corners with three MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.78–1.93 Å. In the third Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra, corners with three MoN4 tetrahedra, and a cornercorner with one NaN4 trigonal pyramid. There are a spread of Mo–N bond distances ranging from 1.80–1.93 Å. In the fourth Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two MoN4 tetrahedra, corners with three equivalent NaN4 tetrahedra, and a cornercorner with one NaN4 trigonal pyramid. There are a spread of Mo–N bond distances ranging from 1.80–1.97 Å. In the fifth Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra and corners with three MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.79–1.91 Å. In the sixth Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two MoN4 tetrahedra, corners with four NaN4 tetrahedra, a cornercorner with one NaN4 trigonal pyramid, and an edgeedge with one NaN4 trigonal pyramid. There are a spread of Mo–N bond distances ranging from 1.80–1.97 Å. In the seventh Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two MoN4 tetrahedra and corners with three NaN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.81–1.96 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Mo6+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Na1+ and two Mo6+ atoms. In the third N3- site, N3- is bonded to four Na1+ and one Mo6+ atom to form distorted corner-sharing NNa4Mo trigonal bipyramids. In the fourth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Mo6+ atoms. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two Mo6+ atoms. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to five Na1+ and one Mo6+ atom. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Mo6+ atom. In the eighth N3- site, N3- is bonded to three Na1+ and two Mo6+ atoms to form distorted corner-sharing NNa3Mo2 trigonal bipyramids. In the ninth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Mo6+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Mo6+ atom. In the eleventh N3- site, N3- is bonded in a 5-coordinate geometry to three Na1+ and two Mo6+ atoms. In the twelfth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Mo6+ atom. In the thirteenth N3- site, N3- is bonded in a 5-coordinate geometry to three Na1+ and two Mo6+ atoms. In the fourteenth N3- site, N3- is bonded to three Na1+ and two Mo6+ atoms to form NNa3Mo2 trigonal bipyramids that share a cornercorner with one NNa3Mo2 trigonal bipyramid and an edgeedge with one NNa4Mo trigonal bipyramid. In the fifteenth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Mo6+ atom. In the sixteenth N3- site, N3- is bonded in a 6-coordinate geometry to four Na1+ and two Mo6+ atoms. In the seventeenth N3- site, N3- is bonded in a 3-coordinate geometry to one Na1+ and two Mo6+ atoms. In the eighteenth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Mo6+ atom. In the nineteenth N3- site, N3- is bonded to four Na1+ and one Mo6+ atom to form distorted NNa4Mo trigonal bipyramids that share a cornercorner with one NNa4Mo trigonal bipyramid and an edgeedge with one NNa3Mo2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb8P5 by Materials Project

Nb8P5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are sixteen inequivalent Nb sites. In the first Nb site, Nb is bonded to five P atoms to form a mixture of distorted edge and corner-sharing NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.51–2.57 Å. In the second Nb site, Nb is bonded to five P atoms to form a mixture of distorted edge and corner-sharing NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.44–2.56 Å. In the third Nb site, Nb is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.50–2.95 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.50–2.90 Å. In the fifth Nb site, Nb is bonded to five P atoms to form a mixture of distorted edge and corner-sharing NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.45–2.60 Å. In the sixth Nb site, Nb is bonded to five P atoms to form a mixture of distorted edge and corner-sharing NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.53–2.59 Å. In the seventh Nb site, Nb is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.54 Å) and two longer (2.64 Å) Nb–P bond lengths. In the eighth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four P atoms. All Nb–P bond lengths are 2.59 Å. In the ninth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four P atoms. There are a spread of Nb–P bond distances ranging from 2.64–2.72 Å. In the tenth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.47–2.70 Å. In the eleventh Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.47–2.74 Å. In the twelfth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.50–2.64 Å. In the thirteenth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.50–2.69 Å. In the fourteenth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.52–2.72 Å. In the fifteenth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.51–2.74 Å. In the sixteenth Nb site, Nb is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Nb–P bond distances ranging from 2.79–2.94 Å. There are ten inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to eight Nb atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the third P site, P is bonded in a 7-coordinate geometry to seven Nb atoms. In the fourth P site, P is bonded in a 7-coordinate geometry to seven Nb atoms. In the fifth P site, P is bonded in a 8-coordinate geometry to eight Nb atoms. In the sixth P site, P is bonded to seven Nb atoms to form distorted face-sharing PNb7 pentagonal bipyramids. In the seventh P site, P is bonded in a 7-coordinate geometry to seven Nb atoms. In the eighth P site, P is bonded in a 8-coordinate geometry to eight Nb atoms. In the ninth P site, P is bonded to seven Nb atoms to form distorted edge-sharing PNb7 pentagonal bipyramids. In the tenth P site, P is bonded in a 7-coordinate geometry to seven Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(BiS2)2 by Materials Project

Ba(BiS2)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are six shorter (3.29 Å) and three longer (3.59 Å) Ba–S bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are six shorter (3.29 Å) and three longer (3.59 Å) Ba–S bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are three shorter (3.25 Å) and six longer (3.54 Å) Ba–S bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.23–3.33 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.23–3.33 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with four BiS6 octahedra, an edgeedge with one BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–87°. There are a spread of Bi–S bond distances ranging from 2.58–3.02 Å. In the second Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with four BiS6 octahedra, an edgeedge with one BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–87°. There are a spread of Bi–S bond distances ranging from 2.59–3.02 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with four BiS5 square pyramids, edges with four BiS6 octahedra, and an edgeedge with one BiS5 square pyramid. There are a spread of Bi–S bond distances ranging from 2.70–3.00 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with four BiS5 square pyramids, edges with four BiS6 octahedra, and an edgeedge with one BiS5 square pyramid. There are a spread of Bi–S bond distances ranging from 2.71–2.98 Å. In the fifth Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Bi–S bond distances ranging from 2.76–2.93 Å. In the sixth Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Bi–S bond distances ranging from 2.74–2.92 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ba2+ and three Bi3+ atoms to form distorted SBa2Bi3 trigonal bipyramids that share corners with ten SBa2Bi3 square pyramids, corners with four equivalent SBa2Bi3 trigonal bipyramids, edges with five SBaBi4 square pyramids, and edges with two equivalent SBa2Bi3 trigonal bipyramids. In the second S2- site, S2- is bonded to two Ba2+ and three Bi3+ atoms to form distorted SBa2Bi3 trigonal bipyramids that share corners with ten SBa2Bi3 square pyramids, corners with four equivalent SBa2Bi3 trigonal bipyramids, edges with five SBa4Bi square pyramids, and edges with two equivalent SBa2Bi3 trigonal bipyramids. In the third S2- site, S2- is bonded to one Ba2+ and three Bi3+ atoms to form distorted SBaBi3 tetrahedra that share corners with four SBa2Bi3 square pyramids, corners with four equivalent SBaBi3 tetrahedra, corners with three SBa2Bi3 trigonal bipyramids, and an edgeedge with one SBa2Bi3 square pyramid. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Bi3+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Ba2+ and three Bi3+ atoms to form distorted SBa2Bi3 square pyramids that share corners with two equivalent SBa4Bi square pyramids, corners with two equivalent SBaBi3 tetrahedra, corners with five SBa2Bi3 trigonal bipyramids, edges with five SBa2Bi3 square pyramids, an edgeedge with one SBaBi3 tetrahedra, and edges with three SBa2Bi3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Ba2+ and three Bi3+ atoms to form distorted SBa2Bi3 square pyramids that share corners with two equivalent SBa4Bi square pyramids, corners with two equivalent SBaBi3 tetrahedra, corners with five SBa2Bi3 trigonal bipyramids, edges with five SBa2Bi3 square pyramids, and edges with three SBa2Bi3 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Ba2+ and three Bi3+ atoms to form distorted SBa2Bi3 trigonal bipyramids that share corners with eight SBa2Bi3 square pyramids, a cornercorner with one SBaBi3 tetrahedra, edges with five SBa2Bi3 square pyramids, and edges with four SBa2Bi3 trigonal bipyramids. In the eighth S2- site, S2- is bonded to two equivalent Ba2+ and three Bi3+ atoms to form distorted SBa2Bi3 trigonal bipyramids that share corners with eight SBa2Bi3 square pyramids, corners with two equivalent SBaBi3 tetrahedra, edges with five SBa2Bi3 square pyramids, and edges with four SBa2Bi3 trigonal bipyramids. In the ninth S2- site, S2- is bonded to one Ba2+ and four Bi3+ atoms to form a mixture of distorted edge and corner-sharing SBaBi4 square pyramids. In the tenth S2- site, S2- is bonded to one Ba2+ and four Bi3+ atoms to form a mixture of distorted edge and corner-sharing SBaBi4 square pyramids. In the eleventh S2- site, S2- is bonded to four Ba2+ and one Bi3+ atom to form distorted SBa4Bi square pyramids that share corners with six SBa4Bi square pyramids, corners with four SBa2Bi3 trigonal bipyramids, edges with seven SBa2Bi3 square pyramids, and edges with five SBa2Bi3 trigonal bipyramids. In the twelfth S2- site, S2- is bonded to four Ba2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SBa4Bi square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho20Cu6(Pb3S14)3 by Materials Project

Ho20Cu6(Pb3S14)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, corners with two PbS7 pentagonal bipyramids, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–41°. There are a spread of Ho–S bond distances ranging from 2.70–2.80 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, a cornercorner with one PbS7 pentagonal bipyramid, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–39°. There are a spread of Ho–S bond distances ranging from 2.71–2.75 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ho–S bond distances ranging from 2.70–2.77 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–38°. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the fifth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–40°. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the sixth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–41°. There are a spread of Ho–S bond distances ranging from 2.70–2.78 Å. In the seventh Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with two HoS6 octahedra, an edgeedge with one HoS7 pentagonal bipyramid, edges with two PbS7 pentagonal bipyramids, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Ho–S bond distances ranging from 2.67–2.75 Å. In the eighth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with two HoS6 octahedra, an edgeedge with one HoS7 pentagonal bipyramid, an edgeedge with one PbS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Ho–S bond distances ranging from 2.69–2.82 Å. In the ninth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, a cornercorner with one PbS7 pentagonal bipyramid, edges with two HoS6 octahedra, edges with two PbS7 pentagonal bipyramids, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Ho–S bond distances ranging from 2.66–2.78 Å. In the tenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, edges with two HoS6 octahedra, an edgeedge with one HoS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Ho–S bond distances ranging from 2.64–2.81 Å. In the eleventh Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with two HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Ho–S bond distances ranging from 2.64–2.80 Å. In the twelfth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with two HoS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Ho–S bond distances ranging from 2.70–2.77 Å. In the thirteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, corners with three PbS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with five HoS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–48°. There are a spread of Ho–S bond distances ranging from 2.68–2.77 Å. In the fourteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, corners with two equivalent HoS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, and edges with five HoS6 octahedra. The corner-sharing octahedra tilt angles range from 4–63°. There are a spread of Ho–S bond distances ranging from 2.69–2.83 Å. In the fifteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, corners with two equivalent PbS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with five HoS6 octahedra, and an edgeedge with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Ho–S bond distances ranging from 2.66–2.80 Å. In the sixteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, and edges with five HoS6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of Ho–S bond distances ranging from 2.63–2.85 Å. In the seventeenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, and edges with five HoS6 octahedra. The corner-sharing octahedra tilt angles range from 7–56°. There are a spread of Ho–S bond distances ranging from 2.62–2.85 Å. In the eighteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, edges with five HoS6 octahedra, and an edgeedge with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–57°. There are a spread of Ho–S bond distances ranging from 2.69–2.81 Å. In the nineteenth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.63–3.23 Å. In the twentieth Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with eight HoS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with four HoS6 octahedra, and a faceface with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 23–70°. There are a spread of Ho–S bond distances ranging from 2.62–3.19 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.33–2.37 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cu–S bond distances ranging from 2.29–2.37 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.33–2.38 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.32 Å) and three longer (2.36 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.33–2.36 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.33 Å) and three longer (2.36 Å) Cu–S bond lengths. There are nine inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.45 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.44 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.88–3.40 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.49 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.45 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.37 Å. In the seventh Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share corners with eight HoS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with four HoS6 octahedra, a faceface with one HoS7 pentagonal bipyramid, and a faceface with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–74°. There are a spread of Pb–S bond distances ranging from 2.84–3.24 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.24 Å. In the ninth Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share corners with eight HoS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with four HoS6 octahedra, and a faceface with one PbS7 pentagonal bipy

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba12FeSi3S20 by Materials Project

Ba12FeSi3S20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.74 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.25–3.75 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to nine S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.25–3.80 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.82 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.52 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.08–3.59 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.48 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.07–3.61 Å. Fe3+ is bonded in a tetrahedral geometry to four S+1.95- atoms. There are a spread of Fe–S bond distances ranging from 2.17–2.22 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S+1.95- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S+1.95- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S+1.95- atoms. There are three shorter (2.12 Å) and one longer (2.14 Å) Si–S bond lengths. There are sixteen inequivalent S+1.95- sites. In the first S+1.95- site, S+1.95- is bonded in a distorted octahedral geometry to six Ba2+ atoms. In the second S+1.95- site, S+1.95- is bonded in a 6-coordinate geometry to six Ba2+ atoms. In the third S+1.95- site, S+1.95- is bonded in a distorted octahedral geometry to six Ba2+ atoms. In the fourth S+1.95- site, S+1.95- is bonded in a 6-coordinate geometry to six Ba2+ atoms. In the fifth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the sixth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the seventh S+1.95- site, S+1.95- is bonded in a distorted single-bond geometry to five Ba2+ and one Si4+ atom. In the eighth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the ninth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the tenth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the eleventh S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the twelfth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the thirteenth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the fourteenth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the fifteenth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the sixteenth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd20Mn20O59 by Materials Project

Nd20Mn20O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.70 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.68 Å. In the third Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.70 Å. In the fourth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.68 Å. In the fifth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.69 Å. In the sixth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.69 Å. In the seventh Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.69 Å. In the eighth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.80 Å. In the ninth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.69 Å. In the tenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.68 Å. In the eleventh Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.73 Å. In the twelfth Nd site, Nd is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.84 Å. In the thirteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.68 Å. In the fourteenth Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.68 Å. In the fifteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.72 Å. In the sixteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.70 Å. In the seventeenth Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.61 Å. In the eighteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.71 Å. In the nineteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.70 Å. In the twentieth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.70 Å. There are twenty inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. In the second Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Mn–O bond distances ranging from 1.97–2.27 Å. In the fourth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. In the fifth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Mn–O bond distances ranging from 1.97–2.26 Å. In the seventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. In the eighth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. In the ninth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. In the tenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. In the twelfth Mn site, Mn is bonded to five O atoms to form corner-sharing MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Mn–O bond distances ranging from 1.98–2.19 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. In the fourteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Mn–O bond distances ranging from 1.96–2.26 Å. In the fifteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Mn–O bond distances ranging from 1.97–2.26 Å. In the sixteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Mn–O bond distances ranging from 1.94–2.28 Å. In the seventeenth Mn site, Mn is bonded to five O atoms to form corner-sharing MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Mn–O bond distances ranging from 1.97–2.19 Å. In the eighteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of Mn–O bond distances ranging from 1.94–2.25 Å. In the nineteenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. In the twentieth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the second O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the third O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twelfth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the fourteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the sixteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the seventeenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the twentieth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-first O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-second O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-seventh O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-eighth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the twenty-ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the thirty-second O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirty-third O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirty-fourth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirty-fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Nd and two Mn atoms. In the thirty-eighth O site, O is bonded in a 5-coordinate geometry to three Nd and two Mn atoms. In the thirty-nint

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsKMg14O15 by Materials Project

CsKMg14O15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to four O2- atoms. There are two shorter (2.58 Å) and two longer (2.61 Å) Cs–O bond lengths. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.39–2.61 Å. There are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four MgO5 trigonal bipyramids and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.96–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four equivalent MgO5 square pyramids, and edges with four MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.01 Å) and four longer (2.11 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.17–2.20 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, corners with three MgO5 trigonal bipyramids, and edges with three MgO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Mg–O bond distances ranging from 2.13–2.25 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 trigonal bipyramid, edges with two equivalent MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mg–O bond distances ranging from 2.02–2.37 Å. In the sixth Mg2+ site, Mg2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are one shorter (1.95 Å) and two longer (2.07 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with three MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–27°. There are a spread of Mg–O bond distances ranging from 2.10–2.14 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with six MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Mg–O bond distances ranging from 2.00–2.44 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.92–2.21 Å. In the tenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO5 square pyramids, corners with five MgO5 trigonal bipyramids, edges with three MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.20 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share a cornercorner with one OKMg5 octahedra, corners with two equivalent OMg5 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with two equivalent OKMg5 octahedra, corners with three OMg5 trigonal bipyramids, edges with two equivalent OMg6 octahedra, and edges with four equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share corners with two equivalent OKMg5 octahedra, corners with two equivalent OMg5 trigonal bipyramids, edges with two equivalent OMg6 octahedra, and edges with four equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Mg2+ atoms. In the fifth O2- site, O2- is bonded to five Mg2+ atoms to form distorted OMg5 trigonal bipyramids that share a cornercorner with one OMg6 octahedra, corners with four equivalent OMg5 trigonal bipyramids, edges with three OMg6 octahedra, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 71°. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Mg2+ atoms. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra and edges with four OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 14°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 trigonal bipyramids, edges with two equivalent OKMg5 octahedra, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Mg2+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+ and four Mg2+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mg2+ atoms.

36 MATERIALS SCIENCE↗