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DOE OSTI2020

Materials Data on BaCa3Zr16(PO4)24 by Materials Project

BaCa3Zr16(PO4)24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a distorted hexagonal planar geometry to six O atoms. All Ba–O bond lengths are 2.67 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are one shorter (2.50 Å) and five longer (2.51 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are four shorter (2.50 Å) and two longer (2.51 Å) Ca–O bond lengths. There are eight inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.16 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.19 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.19 Å) Zr–O bond lengths. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.19 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.12 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.13 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.16 Å. In the eighth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.15 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–35°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–35°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Ba, one Zr, and one P atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Ba, one Zr, and one P atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Ba, one Zr, and one P atom. In the thirty-fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fortieth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9V9O2 by Materials Project

Zr9V9O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to six V and two equivalent O atoms. There are a spread of Zr–V bond distances ranging from 2.96–3.21 Å. Both Zr–O bond lengths are 2.34 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to six V and two equivalent O atoms. There are a spread of Zr–V bond distances ranging from 2.95–3.24 Å. Both Zr–O bond lengths are 2.33 Å. In the third Zr site, Zr is bonded in a distorted bent 150 degrees geometry to six V and two equivalent O atoms. There are a spread of Zr–V bond distances ranging from 2.94–3.25 Å. Both Zr–O bond lengths are 2.33 Å. In the fourth Zr site, Zr is bonded in a single-bond geometry to six V and one O atom. There are a spread of Zr–V bond distances ranging from 2.94–3.19 Å. The Zr–O bond length is 2.34 Å. In the fifth Zr site, Zr is bonded in a single-bond geometry to six V and one O atom. There are a spread of Zr–V bond distances ranging from 2.94–3.22 Å. The Zr–O bond length is 2.34 Å. In the sixth Zr site, Zr is bonded in a 2-coordinate geometry to eight Zr and six V atoms. There are a spread of Zr–Zr bond distances ranging from 3.29–3.40 Å. There are a spread of Zr–V bond distances ranging from 2.92–3.18 Å. In the seventh Zr site, Zr is bonded in a distorted bent 150 degrees geometry to six V and two O atoms. There are a spread of Zr–V bond distances ranging from 2.95–3.22 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Zr–O bond lengths. In the eighth Zr site, Zr is bonded in a single-bond geometry to two equivalent Zr, six V, and one O atom. There are a spread of Zr–V bond distances ranging from 2.92–3.21 Å. The Zr–O bond length is 2.33 Å. In the ninth Zr site, Zr is bonded in a distorted bent 150 degrees geometry to six V and two O atoms. There are a spread of Zr–V bond distances ranging from 2.95–3.22 Å. Both Zr–O bond lengths are 2.34 Å. In the tenth Zr site, Zr is bonded in a single-bond geometry to six V and one O atom. There are a spread of Zr–V bond distances ranging from 2.93–3.18 Å. The Zr–O bond length is 2.35 Å. In the eleventh Zr site, Zr is bonded in a single-bond geometry to one Zr, six V, and one O atom. There are a spread of Zr–V bond distances ranging from 2.92–3.21 Å. The Zr–O bond length is 2.34 Å. In the twelfth Zr site, Zr is bonded in a single-bond geometry to one Zr, six V, and one O atom. There are a spread of Zr–V bond distances ranging from 2.94–3.20 Å. The Zr–O bond length is 2.34 Å. There are fifteen inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to six Zr and six V atoms. There are a spread of V–V bond distances ranging from 2.69–2.95 Å. In the second V site, V is bonded in a 12-coordinate geometry to six Zr and six V atoms. There are a spread of V–V bond distances ranging from 2.68–2.96 Å. In the third V site, V is bonded in a 12-coordinate geometry to six Zr and six V atoms. There are a spread of V–V bond distances ranging from 2.69–2.97 Å. In the fourth V site, V is bonded in a 12-coordinate geometry to six Zr and six V atoms. There are a spread of V–V bond distances ranging from 2.70–2.96 Å. In the fifth V site, V is bonded in a 12-coordinate geometry to six Zr and six V atoms. There are three shorter (2.70 Å) and two longer (2.95 Å) V–V bond lengths. In the sixth V site, V is bonded in a 12-coordinate geometry to six Zr and six V atoms. There are a spread of V–V bond distances ranging from 2.69–2.95 Å. In the seventh V site, V is bonded in a 12-coordinate geometry to six Zr and six V atoms. There are a spread of V–V bond distances ranging from 2.70–2.96 Å. In the eighth V site, V is bonded in a 12-coordinate geometry to six Zr and six V atoms. There are a spread of V–V bond distances ranging from 2.71–3.00 Å. In the ninth V site, V is bonded in a 12-coordinate geometry to six Zr and six V atoms. There are a spread of V–V bond distances ranging from 2.69–2.96 Å. In the tenth V site, V is bonded to six Zr and six V atoms to form VZr6V6 cuboctahedra that share edges with six OZr6 octahedra and faces with six VZr6V6 cuboctahedra. In the eleventh V site, V is bonded to six Zr and six V atoms to form VZr6V6 cuboctahedra that share edges with four equivalent OZr6 octahedra and faces with six VZr6V6 cuboctahedra. In the twelfth V site, V is bonded to six Zr and six V atoms to form VZr6V6 cuboctahedra that share edges with four equivalent OZr6 octahedra and faces with six VZr6V6 cuboctahedra. In the thirteenth V site, V is bonded to six Zr and six V atoms to form VZr6V6 cuboctahedra that share edges with four OZr6 octahedra and faces with six VZr6V6 cuboctahedra. In the fourteenth V site, V is bonded to six Zr and six V atoms to form VZr6V6 cuboctahedra that share edges with four OZr6 octahedra and faces with six VZr6V6 cuboctahedra. In the fifteenth V site, V is bonded to six Zr and six V atoms to form VZr6V6 cuboctahedra that share edges with three OZr6 octahedra and faces with six VZr6V6 cuboctahedra. There are three inequivalent O sites. In the first O site, O is bonded to six Zr atoms to form OZr6 octahedra that share corners with four equivalent OZr6 octahedra and edges with six VZr6V6 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–40°. In the second O site, O is bonded to six Zr atoms to form OZr6 octahedra that share corners with two equivalent OZr6 octahedra and edges with six VZr6V6 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. In the third O site, O is bonded to six Zr atoms to form OZr6 octahedra that share corners with four OZr6 octahedra and edges with six VZr6V6 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–40°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Fe2Sb3 by Materials Project

Zr3Fe2Sb3 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Fe and six Sb atoms. Both Zr–Fe bond lengths are 2.81 Å. There are a spread of Zr–Sb bond distances ranging from 3.00–3.10 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Fe and six Sb atoms. Both Zr–Fe bond lengths are 2.78 Å. There are a spread of Zr–Sb bond distances ranging from 2.97–3.15 Å. In the third Zr site, Zr is bonded in a 7-coordinate geometry to five Fe and six Sb atoms. There are a spread of Zr–Fe bond distances ranging from 2.82–3.43 Å. There are a spread of Zr–Sb bond distances ranging from 2.97–3.11 Å. In the fourth Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Fe and six Sb atoms. Both Zr–Fe bond lengths are 2.74 Å. There are a spread of Zr–Sb bond distances ranging from 3.00–3.11 Å. In the fifth Zr site, Zr is bonded in a 8-coordinate geometry to three Fe and six Sb atoms. There are two shorter (2.81 Å) and one longer (2.85 Å) Zr–Fe bond lengths. There are a spread of Zr–Sb bond distances ranging from 2.99–3.21 Å. In the sixth Zr site, Zr is bonded in a 8-coordinate geometry to three Fe and six Sb atoms. There are two shorter (2.78 Å) and one longer (2.82 Å) Zr–Fe bond lengths. There are a spread of Zr–Sb bond distances ranging from 2.99–3.19 Å. In the seventh Zr site, Zr is bonded in a 8-coordinate geometry to two Fe and six Sb atoms. There are one shorter (2.75 Å) and one longer (3.25 Å) Zr–Fe bond lengths. There are a spread of Zr–Sb bond distances ranging from 2.92–3.08 Å. In the eighth Zr site, Zr is bonded in a 7-coordinate geometry to one Fe and six Sb atoms. The Zr–Fe bond length is 2.75 Å. There are a spread of Zr–Sb bond distances ranging from 2.96–3.12 Å. In the ninth Zr site, Zr is bonded in a 7-coordinate geometry to one Fe and six Sb atoms. The Zr–Fe bond length is 2.74 Å. There are a spread of Zr–Sb bond distances ranging from 2.97–3.12 Å. In the tenth Zr site, Zr is bonded in a 7-coordinate geometry to one Fe and six Sb atoms. The Zr–Fe bond length is 2.76 Å. There are a spread of Zr–Sb bond distances ranging from 2.94–3.06 Å. In the eleventh Zr site, Zr is bonded in a 8-coordinate geometry to four Fe and six Sb atoms. There are a spread of Zr–Fe bond distances ranging from 2.78–3.21 Å. There are a spread of Zr–Sb bond distances ranging from 2.95–3.14 Å. In the twelfth Zr site, Zr is bonded in a 8-coordinate geometry to four Fe and six Sb atoms. There are a spread of Zr–Fe bond distances ranging from 2.79–3.19 Å. There are a spread of Zr–Sb bond distances ranging from 2.94–3.17 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded in a 7-coordinate geometry to three Zr and four Sb atoms. There are a spread of Fe–Sb bond distances ranging from 2.57–2.66 Å. In the second Fe site, Fe is bonded in a 7-coordinate geometry to four Zr and four Sb atoms. There are a spread of Fe–Sb bond distances ranging from 2.57–2.66 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to four Zr and four Sb atoms. There are a spread of Fe–Sb bond distances ranging from 2.51–2.65 Å. In the fourth Fe site, Fe is bonded in a 7-coordinate geometry to three Zr and four Sb atoms. There are two shorter (2.57 Å) and two longer (2.58 Å) Fe–Sb bond lengths. In the fifth Fe site, Fe is bonded in a 7-coordinate geometry to four Zr and four Sb atoms. There are a spread of Fe–Sb bond distances ranging from 2.52–2.58 Å. In the sixth Fe site, Fe is bonded in a 10-coordinate geometry to four Zr and four Sb atoms. There are a spread of Fe–Sb bond distances ranging from 2.58–2.65 Å. In the seventh Fe site, Fe is bonded in a 7-coordinate geometry to three Zr and four Sb atoms. There are a spread of Fe–Sb bond distances ranging from 2.58–2.67 Å. In the eighth Fe site, Fe is bonded in a 7-coordinate geometry to five Zr and four Sb atoms. There are three shorter (2.60 Å) and one longer (2.67 Å) Fe–Sb bond lengths. There are twelve inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to six Zr and two equivalent Fe atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to six Zr and three Fe atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to six Zr and three Fe atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to six Zr and two equivalent Fe atoms. In the fifth Sb site, Sb is bonded in a 9-coordinate geometry to six Zr and three Fe atoms. In the sixth Sb site, Sb is bonded in a 9-coordinate geometry to six Zr and three Fe atoms. In the seventh Sb site, Sb is bonded in a 8-coordinate geometry to six Zr and two Fe atoms. In the eighth Sb site, Sb is bonded in a 10-coordinate geometry to six Zr and four Fe atoms. In the ninth Sb site, Sb is bonded in a 10-coordinate geometry to six Zr and four Fe atoms. In the tenth Sb site, Sb is bonded in a 8-coordinate geometry to six Zr and two Fe atoms. In the eleventh Sb site, Sb is bonded in a 8-coordinate geometry to six Zr and two Fe atoms. In the twelfth Sb site, Sb is bonded in a 8-coordinate geometry to six Zr and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9Zr8Si4(P4O23)2 by Materials Project

Na9Zr8Si4(P4O23)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.03 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.74 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.85 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.72 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.84 Å. In the sixth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–3.03 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.95 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.66 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.99 Å. There are eight inequivalent Zr+3.38+ sites. In the first Zr+3.38+ site, Zr+3.38+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.30 Å. In the second Zr+3.38+ site, Zr+3.38+ is bonded to six O2- atoms to form distorted ZrO6 pentagonal pyramids that share corners with two SiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.28 Å. In the third Zr+3.38+ site, Zr+3.38+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one ZrO5 square pyramid, corners with two SiO4 tetrahedra, and corners with two PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.24 Å. In the fourth Zr+3.38+ site, Zr+3.38+ is bonded to six O2- atoms to form distorted ZrO6 pentagonal pyramids that share a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Zr–O bond distances ranging from 2.06–2.21 Å. In the fifth Zr+3.38+ site, Zr+3.38+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share a cornercorner with one ZrO6 pentagonal pyramid, corners with two SiO4 tetrahedra, and corners with two PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.98–2.35 Å. In the sixth Zr+3.38+ site, Zr+3.38+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.01–2.64 Å. In the seventh Zr+3.38+ site, Zr+3.38+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 1.94–2.43 Å. In the eighth Zr+3.38+ site, Zr+3.38+ is bonded to five O2- atoms to form distorted ZrO5 square pyramids that share a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zr–O bond distances ranging from 1.96–2.23 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and a cornercorner with one ZrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 43–67°. There are a spread of Si–O bond distances ranging from 1.56–1.71 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and a cornercorner with one ZrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 27–39°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO6 pentagonal pyramid, and a cornercorner with one ZrO5 square pyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Si–O bond distances ranging from 1.58–1.74 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO6 pentagonal pyramid, and a cornercorner with one ZrO5 square pyramid. The corner-sharing octahedral tilt angles are 25°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.57–1.79 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZrO6 octahedra and a cornercorner with one ZrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–47°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZrO6 octahedra, a cornercorner with one ZrO6 pentagonal pyramid, and a cornercorner with one ZrO5 square pyramid. The corner-sharing octahedra tilt angles range from 23–46°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.58–1.63 Å. In the fifth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO6 pentagonal pyramid, and a cornercorner with one ZrO5 square pyramid. The corner-sharing octahedral tilt angles are 40°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and a cornercorner with one ZrO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.59–1.64 Å. There are forty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Zr+3.38+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr+3.38+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr+3.38+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.38+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr+3.38+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Na1+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Zr+3.38+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr+3.38+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.38+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.38+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.38+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.38+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Zr+3.38+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr+3.38+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Zr+3.38+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr+3.38+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.38+ and one Si4+ atom. In the forty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr+3.38+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Zr+3.38+,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr8As5 by Materials Project

Zr8As5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seventeen inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.77 Å) and two longer (2.81 Å) Zr–As bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.79 Å) and two longer (2.88 Å) Zr–As bond lengths. In the third Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.88 Å. In the fourth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.73–2.90 Å. In the fifth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.74–2.85 Å. In the sixth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are four shorter (2.73 Å) and one longer (2.79 Å) Zr–As bond lengths. In the seventh Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.77–2.91 Å. In the eighth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.88 Å. In the ninth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are four shorter (2.72 Å) and one longer (2.85 Å) Zr–As bond lengths. In the tenth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.72–2.96 Å. In the eleventh Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.73–2.83 Å. In the twelfth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.84 Å. In the thirteenth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.70–2.77 Å. In the fourteenth Zr site, Zr is bonded to five As atoms to form a mixture of edge, face, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.70–2.78 Å. In the fifteenth Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.78 Å) and two longer (3.00 Å) Zr–As bond lengths. In the sixteenth Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.84 Å) and two longer (2.94 Å) Zr–As bond lengths. In the seventeenth Zr site, Zr is bonded in a distorted T-shaped geometry to three As atoms. There are a spread of Zr–As bond distances ranging from 2.93–3.10 Å. There are ten inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the second As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the third As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the fourth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the fifth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the sixth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the seventh As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the eighth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the ninth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the tenth As site, As is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTiAu by Materials Project

ZrTiAu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Au atoms. There are a spread of Zr–Zr bond distances ranging from 3.29–3.39 Å. There are a spread of Zr–Ti bond distances ranging from 3.05–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.05–3.34 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to four Zr, seven Ti, and five Au atoms. There are one shorter (3.21 Å) and two longer (3.38 Å) Zr–Zr bond lengths. There are a spread of Zr–Ti bond distances ranging from 3.14–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.15–3.26 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to four Zr, seven Ti, and five Au atoms. There are two shorter (3.38 Å) and one longer (3.39 Å) Zr–Zr bond lengths. There are a spread of Zr–Ti bond distances ranging from 3.14–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.15–3.26 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Au atoms. Both Zr–Zr bond lengths are 3.38 Å. There are a spread of Zr–Ti bond distances ranging from 3.05–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.05–3.34 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Au atoms. There are one shorter (3.29 Å) and one longer (3.39 Å) Zr–Zr bond lengths. There are a spread of Zr–Ti bond distances ranging from 3.05–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.05–3.34 Å. In the sixth Zr site, Zr is bonded in a 5-coordinate geometry to four Zr, seven Ti, and five Au atoms. The Zr–Zr bond length is 3.21 Å. There are a spread of Zr–Ti bond distances ranging from 3.14–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.15–3.26 Å. In the seventh Zr site, Zr is bonded in a 5-coordinate geometry to four Zr, seven Ti, and five Au atoms. The Zr–Zr bond length is 3.39 Å. There are a spread of Zr–Ti bond distances ranging from 3.14–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.15–3.26 Å. In the eighth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Au atoms. There are a spread of Zr–Ti bond distances ranging from 3.05–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.05–3.34 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six Zr and six Au atoms. There are four shorter (2.67 Å) and two longer (2.81 Å) Ti–Au bond lengths. In the second Ti site, Ti is bonded in a distorted water-like geometry to six Zr and two equivalent Au atoms. Both Ti–Au bond lengths are 2.69 Å. In the third Ti site, Ti is bonded in a 2-coordinate geometry to six Zr and two equivalent Au atoms. Both Ti–Au bond lengths are 2.76 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to six Zr, four Ti, and two equivalent Au atoms. Both Au–Au bond lengths are 2.84 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to six Zr, two equivalent Ti, and four Au atoms. There are one shorter (2.71 Å) and one longer (2.88 Å) Au–Au bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr8As5 by Materials Project

Zr8As5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.75–2.88 Å. In the second Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.74–2.86 Å. In the third Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.70–2.77 Å. In the fourth Zr site, Zr is bonded to five As atoms to form a mixture of edge, face, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.70–2.76 Å. In the fifth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.71–2.85 Å. In the sixth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.71–2.90 Å. In the seventh Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.82 Å. In the eighth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.73–2.82 Å. In the ninth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.71–2.92 Å. In the tenth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.71–2.96 Å. In the eleventh Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are a spread of Zr–As bond distances ranging from 2.79–2.96 Å. In the twelfth Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.77 Å) and two longer (2.86 Å) Zr–As bond lengths. In the thirteenth Zr site, Zr is bonded in a distorted rectangular see-saw-like geometry to four As atoms. There are two shorter (2.78 Å) and two longer (2.81 Å) Zr–As bond lengths. In the fourteenth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.73–2.84 Å. In the fifteenth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.80 Å. In the sixteenth Zr site, Zr is bonded in a distorted T-shaped geometry to three As atoms. There are a spread of Zr–As bond distances ranging from 2.97–3.11 Å. There are ten inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the second As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the third As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to nine Zr atoms. In the fifth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the sixth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the seventh As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the eighth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the ninth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the tenth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3GeAs5 by Materials Project

Zr3GeAs5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Zr+3.67+ sites. In the first Zr+3.67+ site, Zr+3.67+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Zr–As bond distances ranging from 2.82–2.99 Å. In the second Zr+3.67+ site, Zr+3.67+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Zr–As bond distances ranging from 2.82–3.00 Å. In the third Zr+3.67+ site, Zr+3.67+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Zr–As bond distances ranging from 2.83–2.99 Å. In the fourth Zr+3.67+ site, Zr+3.67+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Zr–As bond distances ranging from 2.82–3.00 Å. In the fifth Zr+3.67+ site, Zr+3.67+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Zr–As bond distances ranging from 2.82–3.01 Å. In the sixth Zr+3.67+ site, Zr+3.67+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Zr–As bond distances ranging from 2.83–3.01 Å. In the seventh Zr+3.67+ site, Zr+3.67+ is bonded in a 9-coordinate geometry to nine As3- atoms. There are a spread of Zr–As bond distances ranging from 2.82–3.03 Å. In the eighth Zr+3.67+ site, Zr+3.67+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Zr–As bond distances ranging from 2.81–3.03 Å. In the ninth Zr+3.67+ site, Zr+3.67+ is bonded in a 9-coordinate geometry to nine As3- atoms. There are a spread of Zr–As bond distances ranging from 2.82–3.03 Å. In the tenth Zr+3.67+ site, Zr+3.67+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Zr–As bond distances ranging from 2.79–3.01 Å. In the eleventh Zr+3.67+ site, Zr+3.67+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Zr–As bond distances ranging from 2.81–3.02 Å. In the twelfth Zr+3.67+ site, Zr+3.67+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Zr–As bond distances ranging from 2.79–3.01 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a rectangular see-saw-like geometry to four As3- atoms. There are two shorter (2.60 Å) and two longer (2.81 Å) Ge–As bond lengths. In the second Ge4+ site, Ge4+ is bonded in a rectangular see-saw-like geometry to four As3- atoms. There are two shorter (2.59 Å) and two longer (2.82 Å) Ge–As bond lengths. In the third Ge4+ site, Ge4+ is bonded in a rectangular see-saw-like geometry to four As3- atoms. There are two shorter (2.60 Å) and two longer (2.82 Å) Ge–As bond lengths. In the fourth Ge4+ site, Ge4+ is bonded in a rectangular see-saw-like geometry to four As3- atoms. There are two shorter (2.60 Å) and two longer (2.81 Å) Ge–As bond lengths. There are twenty inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent As3- atoms. Both As–As bond lengths are 2.90 Å. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent As3- atoms. Both As–As bond lengths are 2.90 Å. In the fourth As3- site, As3- is bonded in a 5-coordinate geometry to five Zr+3.67+ atoms. In the fifth As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ atoms. In the sixth As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ atoms. In the seventh As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent Ge4+ atoms. In the eighth As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent As3- atoms. Both As–As bond lengths are 2.88 Å. In the ninth As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent As3- atoms. Both As–As bond lengths are 2.89 Å. In the tenth As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent Ge4+ atoms. In the eleventh As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent Ge4+ atoms. In the twelfth As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent Ge4+ atoms. In the thirteenth As3- site, As3- is bonded in a 8-coordinate geometry to four Zr+3.67+ and four As3- atoms. Both As–As bond lengths are 2.61 Å. In the fourteenth As3- site, As3- is bonded in a 8-coordinate geometry to four Zr+3.67+ and four As3- atoms. Both As–As bond lengths are 2.61 Å. In the fifteenth As3- site, As3- is bonded in a 6-coordinate geometry to four Zr+3.67+ and two equivalent Ge4+ atoms. In the sixteenth As3- site, As3- is bonded in a 6-coordinate geometry to four Zr+3.67+ and two equivalent Ge4+ atoms. In the seventeenth As3- site, As3- is bonded in a 6-coordinate geometry to four Zr+3.67+ and two equivalent Ge4+ atoms. In the eighteenth As3- site, As3- is bonded in a 8-coordinate geometry to four Zr+3.67+ and four As3- atoms. In the nineteenth As3- site, As3- is bonded in a 6-coordinate geometry to four Zr+3.67+ and two equivalent Ge4+ atoms. In the twentieth As3- site, As3- is bonded in a 8-coordinate geometry to four Zr+3.67+ and four As3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na17Zr12Si11P7O72 by Materials Project

Na17Zr12Si11P7O72 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Na sites. In the first Na site, Na is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–3.04 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.50–2.86 Å. In the fourth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.59 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.86 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.71 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–3.01 Å. In the eighth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.93 Å. In the ninth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.48–2.64 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.86 Å. In the eleventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.98 Å. In the twelfth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.85 Å. In the thirteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.98 Å. In the fourteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.84 Å. In the fifteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.76 Å. In the sixteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.80 Å. In the seventeenth Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.42 Å. There are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.30 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.23 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.26 Å. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.27 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.23 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.29 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.28 Å. In the eighth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.26 Å. In the ninth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.30 Å. In the tenth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.26 Å. In the eleventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.28 Å. In the twelfth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.25 Å. There are eleven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–41°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–43°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–42°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are seven inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–41°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–35°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–36°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one P atom. In the third O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal bipyramidal geometry to three Na, one Zr, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na, one Zr, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Si atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one Si atom. In the seventeenth O site, O is bonded in a 5-coordinate geometry to three Na, one Zr, and one Si atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one P atom. In the twentieth O site, O is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9(In2Co)7 by Materials Project

Zr9(CoIn2)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.98–3.29 Å. In the second Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. In the third Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. In the fourth Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. In the fifth Zr site, Zr is bonded in a cuboctahedral geometry to twelve In atoms. All Zr–In bond lengths are 3.24 Å. In the sixth Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.80 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. In the seventh Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.98–3.29 Å. In the eighth Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.80 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. All Co–In bond lengths are 2.71 Å. In the second Co site, Co is bonded in a body-centered cubic geometry to eight Zr atoms. In the third Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. All Co–In bond lengths are 2.71 Å. In the fourth Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. All Co–In bond lengths are 2.71 Å. In the fifth Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. The Co–Zr bond length is 2.65 Å. All Co–In bond lengths are 2.71 Å. In the sixth Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. The Co–Zr bond length is 2.65 Å. All Co–In bond lengths are 2.71 Å. There are twelve inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–Zr bond length is 3.29 Å. There are one shorter (2.98 Å) and four longer (3.24 Å) In–In bond lengths. In the second In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. There are one shorter (2.98 Å) and three longer (3.24 Å) In–In bond lengths. In the third In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. There are one shorter (3.23 Å) and three longer (3.24 Å) In–In bond lengths. In the fourth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–Co bond length is 2.71 Å. There are one shorter (2.98 Å) and three longer (3.24 Å) In–In bond lengths. In the fifth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. There are one shorter (2.98 Å) and three longer (3.24 Å) In–In bond lengths. In the sixth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–Zr bond length is 3.28 Å. The In–Co bond length is 2.71 Å. There are one shorter (2.98 Å) and three longer (3.24 Å) In–In bond lengths. In the seventh In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–In bond length is 3.24 Å. In the eighth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–Zr bond length is 3.29 Å. The In–Co bond length is 2.71 Å. The In–In bond length is 3.24 Å. In the ninth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–In bond length is 2.98 Å. In the tenth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–In bond length is 3.24 Å. In the eleventh In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–In bond length is 3.24 Å. In the twelfth In site, In is bonded in a tetrahedral geometry to four Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr14P9 by Materials Project

Zr14P9 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are fifteen inequivalent Zr sites. In the first Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing ZrP5 square pyramids. There are a spread of Zr–P bond distances ranging from 2.58–2.76 Å. In the second Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge and corner-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.69–2.72 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.70–2.96 Å. In the fourth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge and corner-sharing ZrP5 square pyramids. There are a spread of Zr–P bond distances ranging from 2.58–2.76 Å. In the fifth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge and corner-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.71–2.78 Å. In the sixth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.71–2.90 Å. In the seventh Zr site, Zr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.63–2.74 Å. In the eighth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.67–2.73 Å. In the ninth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge and corner-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.67–2.75 Å. In the tenth Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing ZrP5 square pyramids. There are a spread of Zr–P bond distances ranging from 2.56–2.82 Å. In the eleventh Zr site, Zr is bonded to five P atoms to form a mixture of distorted edge and corner-sharing ZrP5 square pyramids. There are a spread of Zr–P bond distances ranging from 2.58–2.80 Å. In the twelfth Zr site, Zr is bonded in a 3-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.64–3.16 Å. In the thirteenth Zr site, Zr is bonded in a square co-planar geometry to four P atoms. There are two shorter (2.77 Å) and two longer (2.82 Å) Zr–P bond lengths. In the fourteenth Zr site, Zr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.72–3.05 Å. In the fifteenth Zr site, Zr is bonded in a square co-planar geometry to four equivalent P atoms. All Zr–P bond lengths are 2.71 Å. There are nine inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the second P site, P is bonded in a 7-coordinate geometry to seven Zr atoms. In the third P site, P is bonded in a 7-coordinate geometry to seven Zr atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to eight Zr atoms. In the fifth P site, P is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing PZr7 pentagonal bipyramids. In the sixth P site, P is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing PZr7 pentagonal bipyramids. In the seventh P site, P is bonded in a 8-coordinate geometry to eight Zr atoms. In the eighth P site, P is bonded in a 8-coordinate geometry to eight Zr atoms. In the ninth P site, P is bonded in a 8-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrVCu by Materials Project

ZrVCu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five V, and seven Cu atoms. There are a spread of Zr–Zr bond distances ranging from 3.13–3.22 Å. There are a spread of Zr–V bond distances ranging from 2.99–3.03 Å. There are a spread of Zr–Cu bond distances ranging from 2.99–3.07 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Cu atoms. The Zr–Zr bond length is 3.19 Å. There are a spread of Zr–V bond distances ranging from 3.01–3.08 Å. There are four shorter (3.00 Å) and one longer (3.09 Å) Zr–Cu bond lengths. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Cu atoms. There are two shorter (3.14 Å) and one longer (3.22 Å) Zr–Zr bond lengths. There are a spread of Zr–V bond distances ranging from 3.01–3.08 Å. There are four shorter (3.00 Å) and one longer (3.09 Å) Zr–Cu bond lengths. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five V, and seven Cu atoms. The Zr–Zr bond length is 3.22 Å. There are a spread of Zr–V bond distances ranging from 2.99–3.03 Å. There are a spread of Zr–Cu bond distances ranging from 2.99–3.07 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Cu atoms. The Zr–Zr bond length is 3.19 Å. There are a spread of Zr–V bond distances ranging from 3.01–3.08 Å. There are four shorter (3.00 Å) and one longer (3.09 Å) Zr–Cu bond lengths. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Cu atoms. Both Zr–Zr bond lengths are 3.14 Å. There are a spread of Zr–V bond distances ranging from 3.01–3.08 Å. There are four shorter (3.00 Å) and one longer (3.09 Å) Zr–Cu bond lengths. In the seventh Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five V, and seven Cu atoms. The Zr–Zr bond length is 3.13 Å. There are a spread of Zr–V bond distances ranging from 2.99–3.03 Å. There are a spread of Zr–Cu bond distances ranging from 2.99–3.07 Å. There are three inequivalent V sites. In the first V site, V is bonded to six Zr and six Cu atoms to form distorted VZr6Cu6 cuboctahedra that share corners with four equivalent CuZr6V4Cu2 cuboctahedra, corners with fourteen VZr6Cu6 cuboctahedra, edges with six VZr6Cu6 cuboctahedra, faces with four equivalent VZr6V4Cu2 cuboctahedra, and faces with fourteen CuZr6V4Cu2 cuboctahedra. There are a spread of V–Cu bond distances ranging from 2.57–2.61 Å. In the second V site, V is bonded to six Zr, four V, and two equivalent Cu atoms to form distorted VZr6V4Cu2 cuboctahedra that share corners with eight VZr6Cu6 cuboctahedra, corners with ten CuZr6V4Cu2 cuboctahedra, edges with two equivalent VZr6V4Cu2 cuboctahedra, edges with four equivalent CuZr6V2Cu4 cuboctahedra, faces with eight CuZr6V4Cu2 cuboctahedra, and faces with ten VZr6Cu6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.44–2.72 Å. Both V–Cu bond lengths are 2.64 Å. In the third V site, V is bonded to six Zr, four equivalent V, and two equivalent Cu atoms to form distorted VZr6V4Cu2 cuboctahedra that share corners with six VZr6Cu6 cuboctahedra, corners with twelve CuZr6V4Cu2 cuboctahedra, edges with six VZr6Cu6 cuboctahedra, faces with eight equivalent VZr6V4Cu2 cuboctahedra, and faces with ten CuZr6V4Cu2 cuboctahedra. Both V–Cu bond lengths are 2.67 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six Zr, four V, and two equivalent Cu atoms to form CuZr6V4Cu2 cuboctahedra that share corners with four equivalent CuZr6V2Cu4 cuboctahedra, corners with eight VZr6Cu6 cuboctahedra, edges with six equivalent CuZr6V4Cu2 cuboctahedra, faces with eight CuZr6V4Cu2 cuboctahedra, and faces with twelve VZr6Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.58 Å. In the second Cu site, Cu is bonded to six Zr, two equivalent V, and four Cu atoms to form distorted CuZr6V2Cu4 cuboctahedra that share corners with eight CuZr6V4Cu2 cuboctahedra, corners with ten VZr6V4Cu2 cuboctahedra, edges with two equivalent CuZr6V2Cu4 cuboctahedra, edges with four equivalent VZr6V4Cu2 cuboctahedra, faces with eight VZr6Cu6 cuboctahedra, and faces with ten CuZr6V4Cu2 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.59 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr14As9 by Materials Project

Zr14As9 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are fifteen inequivalent Zr sites. In the first Zr site, Zr is bonded in a square co-planar geometry to four As atoms. There are two shorter (2.85 Å) and two longer (2.90 Å) Zr–As bond lengths. In the second Zr site, Zr is bonded in a square co-planar geometry to four equivalent As atoms. All Zr–As bond lengths are 2.78 Å. In the third Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.64–2.88 Å. In the fourth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are two shorter (2.78 Å) and three longer (2.79 Å) Zr–As bond lengths. In the fifth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.80–3.12 Å. In the sixth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.67–2.86 Å. In the seventh Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.78–3.02 Å. In the eighth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.78–2.84 Å. In the ninth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.65–2.81 Å. In the tenth Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.78–2.95 Å. In the eleventh Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.71–2.80 Å. In the twelfth Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.75–2.79 Å. In the thirteenth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.75–3.21 Å. In the fourteenth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.75–2.82 Å. In the fifteenth Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 square pyramids. There are three shorter (2.67 Å) and two longer (2.81 Å) Zr–As bond lengths. There are nine inequivalent As sites. In the first As site, As is bonded to seven Zr atoms to form a mixture of distorted face, edge, and corner-sharing AsZr7 pentagonal bipyramids. In the second As site, As is bonded to seven Zr atoms to form a mixture of distorted face, edge, and corner-sharing AsZr7 pentagonal bipyramids. In the third As site, As is bonded in a 7-coordinate geometry to seven Zr atoms. In the fourth As site, As is bonded to seven Zr atoms to form distorted edge-sharing AsZr7 pentagonal bipyramids. In the fifth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the sixth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the seventh As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the eighth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the ninth As site, As is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5N5O2 by Materials Project

Zr5N5O2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Zr+3.80+ sites. In the first Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.31–2.48 Å. Both Zr–O bond lengths are 2.24 Å. In the second Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with three ZrN5O octahedra, corners with two equivalent ZrN5O2 pentagonal bipyramids, and edges with five ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 4–62°. There are a spread of Zr–N bond distances ranging from 2.20–2.26 Å. The Zr–O bond length is 2.19 Å. In the third Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and two equivalent O2- atoms to form distorted ZrN5O2 pentagonal bipyramids that share corners with eight ZrN5O octahedra, edges with four ZrN5O octahedra, and faces with two equivalent ZrN5O2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 20–69°. There are a spread of Zr–N bond distances ranging from 2.28–2.41 Å. Both Zr–O bond lengths are 2.26 Å. In the fourth Zr+3.80+ site, Zr+3.80+ is bonded to three N3- and three O2- atoms to form ZrN3O3 octahedra that share corners with two ZrN5O octahedra and edges with two equivalent ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are one shorter (2.07 Å) and two longer (2.19 Å) Zr–N bond lengths. There are one shorter (2.22 Å) and two longer (2.30 Å) Zr–O bond lengths. In the fifth Zr+3.80+ site, Zr+3.80+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with three ZrN3O3 octahedra and edges with five ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 5–57°. There are a spread of Zr–N bond distances ranging from 2.15–2.34 Å. In the sixth Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 5–60°. There are a spread of Zr–N bond distances ranging from 2.20–2.24 Å. The Zr–O bond length is 2.21 Å. In the seventh Zr+3.80+ site, Zr+3.80+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with two ZrN5O octahedra, corners with two equivalent ZrN5O2 pentagonal bipyramids, edges with two equivalent ZrN4O2 octahedra, and edges with three equivalent ZrN5O2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.23 Å) and two longer (2.24 Å) Zr–N bond lengths. There are one shorter (2.14 Å) and one longer (2.16 Å) Zr–O bond lengths. In the eighth Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are two shorter (2.31 Å) and two longer (2.34 Å) Zr–N bond lengths. There are two shorter (2.23 Å) and one longer (2.47 Å) Zr–O bond lengths. In the ninth Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with three ZrN5O octahedra, corners with four equivalent ZrN5O2 pentagonal bipyramids, edges with five ZrN5O octahedra, and an edgeedge with one ZrN5O2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–60°. There are a spread of Zr–N bond distances ranging from 2.20–2.25 Å. The Zr–O bond length is 2.19 Å. In the tenth Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.18–2.50 Å. Both Zr–O bond lengths are 2.41 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Zr+3.80+ atoms. In the second N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 square pyramids that share corners with four equivalent OZr4 tetrahedra, corners with six NZr5 trigonal bipyramids, edges with two equivalent NZr5 square pyramids, edges with three OZr4 tetrahedra, and edges with four NZr5 trigonal bipyramids. In the third N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent NZr5 square pyramids, corners with five OZr4 tetrahedra, corners with two equivalent NZr5 trigonal bipyramids, an edgeedge with one NZr5 square pyramid, an edgeedge with one OZr4 tetrahedra, and edges with four NZr5 trigonal bipyramids. In the fourth N3- site, N3- is bonded to four Zr+3.80+ atoms to form NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with two equivalent NZr4 tetrahedra, corners with five NZr5 trigonal bipyramids, and an edgeedge with one NZr5 trigonal bipyramid. In the fifth N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent NZr5 square pyramids, a cornercorner with one NZr4 tetrahedra, corners with four equivalent OZr4 tetrahedra, corners with two equivalent NZr5 trigonal bipyramids, an edgeedge with one OZr4 tetrahedra, and edges with five NZr5 trigonal bipyramids. In the sixth N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent NZr5 square pyramids, corners with four equivalent OZr4 tetrahedra, corners with four NZr5 trigonal bipyramids, edges with three equivalent NZr5 square pyramids, edges with three OZr4 tetrahedra, and edges with three NZr5 trigonal bipyramids. In the seventh N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Zr+3.80+ atoms. In the eighth N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share a cornercorner with one OZr4 tetrahedra, corners with four equivalent NZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with four NZr5 trigonal bipyramids. In the ninth N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with five OZr4 tetrahedra, an edgeedge with one OZr4 tetrahedra, and edges with four NZr5 trigonal bipyramids. In the tenth N3- site, N3- is bonded in a 5-coordinate geometry to five Zr+3.80+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr+3.80+ atoms to form OZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, corners with two equivalent OZr4 tetrahedra, corners with five NZr5 trigonal bipyramids, and an edgeedge with one NZr5 trigonal bipyramid. In the second O2- site, O2- is bonded to four Zr+3.80+ atoms to form distorted OZr4 tetrahedra that share corners with four equivalent NZr5 square pyramids, corners with three OZr4 tetrahedra, corners with five NZr5 trigonal bipyramids, an edgeedge with one NZr5 square pyramid, and edges with three NZr5 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Zr+3.80+ atoms. In the fourth O2- site, O2- is bonded to four Zr+3.80+ atoms to form OZr4 tetrahedra that share corners with three OZr4 tetrahedra, corners with nine NZr5 trigonal bipyramids, edges with two equivalent NZr5 square pyramids, and edges with two NZr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr54Os17 by Materials Project

Zr54Os17 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four Os atoms. There are a spread of Zr–Os bond distances ranging from 3.03–3.21 Å. In the second Zr site, Zr is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.90 Å) and one longer (2.96 Å) Zr–Os bond lengths. In the third Zr site, Zr is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.56 Å) and one longer (2.97 Å) Zr–Os bond lengths. In the fourth Zr site, Zr is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.79 Å) and one longer (2.95 Å) Zr–Os bond lengths. In the fifth Zr site, Zr is bonded in a 4-coordinate geometry to four Os atoms. There are a spread of Zr–Os bond distances ranging from 2.78–2.85 Å. In the sixth Zr site, Zr is bonded in a 1-coordinate geometry to one Zr and two Os atoms. The Zr–Zr bond length is 3.28 Å. There are one shorter (2.69 Å) and one longer (3.06 Å) Zr–Os bond lengths. In the seventh Zr site, Zr is bonded in a 1-coordinate geometry to four Os atoms. There are a spread of Zr–Os bond distances ranging from 2.63–3.06 Å. In the eighth Zr site, Zr is bonded in a distorted linear geometry to two equivalent Os atoms. Both Zr–Os bond lengths are 2.86 Å. In the ninth Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and five Os atoms. Both Zr–Zr bond lengths are 3.22 Å. There are a spread of Zr–Os bond distances ranging from 2.76–2.88 Å. In the tenth Zr site, Zr is bonded in a 4-coordinate geometry to eleven Zr and four Os atoms. There are one shorter (3.11 Å) and four longer (3.31 Å) Zr–Zr bond lengths. There are two shorter (3.12 Å) and two longer (3.32 Å) Zr–Os bond lengths. In the eleventh Zr site, Zr is bonded in a 4-coordinate geometry to four Os atoms. There are two shorter (2.89 Å) and two longer (3.17 Å) Zr–Os bond lengths. In the twelfth Zr site, Zr is bonded in a 1-coordinate geometry to one Zr and four Os atoms. There are a spread of Zr–Os bond distances ranging from 2.89–3.15 Å. There are six inequivalent Os sites. In the first Os site, Os is bonded in a cuboctahedral geometry to twelve Zr atoms. In the second Os site, Os is bonded in a 12-coordinate geometry to eleven Zr and one Os atom. The Os–Os bond length is 2.96 Å. In the third Os site, Os is bonded in a 12-coordinate geometry to ten Zr and two equivalent Os atoms. In the fourth Os site, Os is bonded in a 9-coordinate geometry to nine Zr atoms. In the fifth Os site, Os is bonded in a 12-coordinate geometry to eleven Zr and one Os atom. The Os–Os bond length is 2.83 Å. In the sixth Os site, Os is bonded to ten Zr and two equivalent Os atoms to form distorted edge-sharing OsZr10Os2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd12Zr12O37 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Zr7Fe(PO4)12 by Materials Project

Li8Zr7Fe(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two ZrO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two ZrO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two ZrO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two ZrO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two ZrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two ZrO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. There are seven inequivalent Zr+3.71+ sites. In the first Zr+3.71+ site, Zr+3.71+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.04–2.21 Å. In the second Zr+3.71+ site, Zr+3.71+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.05–2.19 Å. In the third Zr+3.71+ site, Zr+3.71+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.22 Å. In the fourth Zr+3.71+ site, Zr+3.71+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.19 Å. In the fifth Zr+3.71+ site, Zr+3.71+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Zr–O bond distances ranging from 2.05–2.21 Å. In the sixth Zr+3.71+ site, Zr+3.71+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Zr–O bond distances ranging from 2.08–2.20 Å. In the seventh Zr+3.71+ site, Zr+3.71+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Zr–O bond distances ranging from 2.03–2.22 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.07–2.23 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three ZrO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–46°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–45°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three ZrO6 octahedra, and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–37°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–36°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three ZrO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–44°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three ZrO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–46°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three ZrO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–45°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three ZrO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–37°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.71+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.71+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Zr+3.71+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Zr+3.71+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Zr+3.71+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Zr+3.71+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.71+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.71+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.71+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.71+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.71+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to one Zr+3.71+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to one Fe2+ and on

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Cr3Fe by Materials Project

Zr2Cr3Fe is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, eight Cr, and four equivalent Fe atoms. There are a spread of Zr–Zr bond distances ranging from 3.03–3.09 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–2.97 Å. All Zr–Fe bond lengths are 2.94 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, ten Cr, and two equivalent Fe atoms. There are two shorter (3.09 Å) and one longer (3.12 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.88–2.98 Å. Both Zr–Fe bond lengths are 2.90 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, ten Cr, and two equivalent Fe atoms. There are one shorter (3.06 Å) and two longer (3.09 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.88–2.98 Å. Both Zr–Fe bond lengths are 2.90 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, eight Cr, and four equivalent Fe atoms. There are a spread of Zr–Cr bond distances ranging from 2.93–2.97 Å. All Zr–Fe bond lengths are 2.94 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, eight Cr, and four equivalent Fe atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–2.97 Å. All Zr–Fe bond lengths are 2.94 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, ten Cr, and two equivalent Fe atoms. The Zr–Zr bond length is 3.12 Å. There are a spread of Zr–Cr bond distances ranging from 2.88–2.98 Å. Both Zr–Fe bond lengths are 2.90 Å. In the seventh Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, eight Cr, and four equivalent Fe atoms. There are a spread of Zr–Cr bond distances ranging from 2.93–2.97 Å. All Zr–Fe bond lengths are 2.94 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr, two equivalent Cr, and four equivalent Fe atoms to form CrZr6Cr2Fe4 cuboctahedra that share corners with eighteen CrZr6Cr2Fe4 cuboctahedra, edges with six CrZr6Cr2Fe4 cuboctahedra, faces with eight equivalent FeZr6Cr4Fe2 cuboctahedra, and faces with ten CrZr6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.50 Å. There are two shorter (2.47 Å) and two longer (2.56 Å) Cr–Fe bond lengths. In the second Cr site, Cr is bonded to six Zr and six Cr atoms to form CrZr6Cr6 cuboctahedra that share corners with six equivalent FeZr6Cr4Fe2 cuboctahedra, corners with twelve CrZr6Cr2Fe4 cuboctahedra, edges with two equivalent CrZr6Cr6 cuboctahedra, edges with four equivalent FeZr6Cr4Fe2 cuboctahedra, faces with two equivalent FeZr6Cr4Fe2 cuboctahedra, and faces with sixteen CrZr6Cr2Fe4 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.49–2.57 Å. In the third Cr site, Cr is bonded to six Zr and six Cr atoms to form CrZr6Cr6 cuboctahedra that share corners with eight equivalent FeZr6Cr4Fe2 cuboctahedra, corners with ten CrZr6Cr2Fe4 cuboctahedra, edges with six CrZr6Cr2Fe4 cuboctahedra, faces with four equivalent FeZr6Cr4Fe2 cuboctahedra, and faces with fourteen CrZr6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.52 Å. In the fourth Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Fe atoms to form CrZr6Cr4Fe2 cuboctahedra that share corners with four equivalent FeZr6Cr4Fe2 cuboctahedra, corners with eight CrZr6Cr2Fe4 cuboctahedra, edges with six equivalent CrZr6Cr4Fe2 cuboctahedra, faces with six equivalent FeZr6Cr4Fe2 cuboctahedra, and faces with fourteen CrZr6Cr2Fe4 cuboctahedra. Both Cr–Fe bond lengths are 2.50 Å. Fe is bonded to six Zr, four Cr, and two equivalent Fe atoms to form distorted FeZr6Cr4Fe2 cuboctahedra that share corners with four equivalent FeZr6Cr4Fe2 cuboctahedra, corners with fourteen CrZr6Cr6 cuboctahedra, edges with two equivalent FeZr6Cr4Fe2 cuboctahedra, edges with four equivalent CrZr6Cr6 cuboctahedra, faces with four equivalent FeZr6Cr4Fe2 cuboctahedra, and faces with fourteen CrZr6Cr2Fe4 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.57 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗