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Materials Data on Co7(RuO6)2 by Materials Project

Co7(RuO6)2 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO4 tetrahedra, an edgeedge with one RuO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.97–2.08 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO4 tetrahedra, an edgeedge with one RuO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.00–2.07 Å. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO4 tetrahedra, an edgeedge with one RuO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.98–2.06 Å. In the fourth Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO4 tetrahedra, an edgeedge with one RuO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.00–2.04 Å. There are fourteen inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four RuO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Co–O bond distances ranging from 1.94–2.03 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with three RuO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.00 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with three RuO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.99 Å. In the fourth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four RuO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Co–O bond distances ranging from 1.95–2.04 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with three RuO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–1.99 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with two RuO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.15 Å. In the seventh Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four RuO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There is two shorter (1.95 Å) and two longer (1.98 Å) Co–O bond length. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with two RuO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–1.97 Å. In the ninth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with three RuO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.16 Å. In the tenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four RuO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Co–O bond distances ranging from 1.95–1.99 Å. In the eleventh Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with two RuO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.11 Å. In the twelfth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four RuO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Co–O bond distances ranging from 1.94–2.03 Å. In the thirteenth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with two RuO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.13 Å. In the fourteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four RuO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Co–O bond distances ranging from 1.96–2.00 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Co2+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ru5+ and two Co2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the fourth O2- site, O2- is bonded to one Ru5+ and three Co2+ atoms to form distorted OCo3Ru trigonal pyramids that share a cornercorner with one OCo4 tetrahedra, corners with four OCo4 trigonal pyramids, and an edgeedge with one OCo3Ru trigonal pyramid. In the fifth O2- site, O2- is bonded to one Ru5+ and three Co2+ atoms to form distorted OCo3Ru trigonal pyramids that share a cornercorner with one OCo4 tetrahedra, corners with three OCo4 trigonal pyramids, and an edgeedge with one OCo3Ru trigonal pyramid. In the sixth O2- site, O2- is bonded to four Co2+ atoms to form a mixture of distorted edge and corner-sharing OCo4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the ninth O2- site, O2- is bonded to one Ru5+ and three Co2+ atoms to form distorted OCo3Ru trigonal pyramids that share corners with three OCo3Ru trigonal pyramids, an edgeedge with one OCo4 tetrahedra, and an edgeedge with one OCo3Ru trigonal pyramid. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co2+ atoms. In the twelfth O2- site, O2- is bonded to one Ru5+ and three Co2+ atoms to form distorted OCo3Ru trigonal pyramids that share a cornercorner with one OCo4 tetrahedra, a cornercorner with one OCo3Ru trigonal pyramid, an edgeedge with one OCo4 tetrahedra, and an edgeedge with one OCo3Ru trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Ru5+ and three Co2+ atoms to form distorted corner-sharing OCo3Ru trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ru5+ and two Co2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ru5+ and two Co2+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the twenty-first O2- site, O2- is bonded to four Co2+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ru5+ and two Co2+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5La5Cu(NiO5)4 by Materials Project

Sr5La5Cu(NiO5)4 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.82 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.83 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.83 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.80 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.83 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.79 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.85 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.75 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.76 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.73 Å. There are four inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Ni–O bond distances ranging from 1.92–2.13 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 1.89–2.11 Å. In the third Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Ni–O bond distances ranging from 1.92–2.13 Å. In the fourth Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ni–O bond distances ranging from 1.90–2.01 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Cu–O bond distances ranging from 1.93–2.25 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, two La3+, one Ni+3.50+, and one Cu1+ atom to form distorted OSr2La2CuNi octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two OSr2La2Ni2 octahedra, and faces with eight OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the second O2- site, O2- is bonded to two Sr2+, two La3+, and two Ni+3.50+ atoms to form distorted OSr2La2Ni2 octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two OSr2La2CuNi octahedra, and faces with eight OSr4LaNi octahedra. The corner-sharing octahedra tilt angles range from 3–55°. In the third O2- site, O2- is bonded to two Sr2+, three La3+, and one Ni+3.50+ atom to form distorted OSr2La3Ni octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the fourth O2- site, O2- is bonded to two Sr2+, two La3+, and two Ni+3.50+ atoms to form distorted OSr2La2Ni2 octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two OSr2La2Ni2 octahedra, and faces with eight OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 4–56°. In the fifth O2- site, O2- is bonded to three Sr2+, two La3+, and one Cu1+ atom to form distorted OSr3La2Cu octahedra that share corners with seventeen OSrLa4Cu octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 1–53°. In the sixth O2- site, O2- is bonded to two Sr2+, two La3+, one Ni+3.50+, and one Cu1+ atom to form distorted OSr2La2CuNi octahedra that share corners with fourteen OSr2La2CuNi octahedra, edges with two OSr2La2Ni2 octahedra, and faces with eight OSrLa4Cu octahedra. The corner-sharing octahedra tilt angles range from 6–56°. In the seventh O2- site, O2- is bonded to one Sr2+, four La3+, and one Ni+3.50+ atom to form distorted OSrLa4Ni octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the eighth O2- site, O2- is bonded to two Sr2+, two La3+, and two Ni+3.50+ atoms to form distorted OSr2La2Ni2 octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two OSr2La2CuNi octahedra, and faces with eight OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 5–56°. In the ninth O2- site, O2- is bonded to three Sr2+, two La3+, and one Ni+3.50+ atom to form distorted OSr3La2Ni octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the tenth O2- site, O2- is bonded to two Sr2+, two La3+, and two Ni+3.50+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 3–57°. In the eleventh O2- site, O2- is bonded to two Sr2+, three La3+, and one Ni+3.50+ atom to form distorted OSr2La3Ni octahedra that share corners with seventeen OSrLa4Cu octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the twelfth O2- site, O2- is bonded to two Sr2+, two La3+, and two Ni+3.50+ atoms to form distorted OSr2La2Ni2 octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two OSr2La2Ni2 octahedra, and faces with eight OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the thirteenth O2- site, O2- is bonded to four Sr2+, one La3+, and one Ni+3.50+ atom to form distorted OSr4LaNi octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSr4LaNi octahedra, and faces with four OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–54°. In the fourteenth O2- site, O2- is bonded to two Sr2+, two La3+, and two Ni+3.50+ atoms to form distorted OSr2La2Ni2 octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two OSr2La2Ni2 octahedra, and faces with eight OSr4LaNi octahedra. The corner-sharing octahedra tilt angles range from 3–55°. In the fifteenth O2- site, O2- is bonded to two Sr2+, three La3+, and one Ni+3.50+ atom to form distorted OSr2La3Ni octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the sixteenth O2- site, O2- is bonded to two Sr2+, two La3+, one Ni+3.50+, and one Cu1+ atom to form distorted OSr2La2CuNi octahedra that share corners with fourteen OSr2La2CuNi octahedra, edges with two OSr2La2Ni2 octahedra, and faces with eight OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the seventeenth O2- site, O2- is bonded to three Sr2+, two La3+, and one Ni+3.50+ atom to form distorted OSr3La2Ni octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the eighteenth O2- site, O2- is bonded to two Sr2+, two La3+, one Ni+3.50+, and one Cu1+ atom to form distorted OSr2La2CuNi octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two OSr2La2Ni2 octahedra, and faces with eight OSrLa4Cu octahedra. The corner-sharing octahedra tilt angles range from 3–56°. In the nineteenth O2- site, O2- is bonded to one Sr2+, four La3+, and one Cu1+ atom to form distorted OSrLa4Cu octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSr4LaNi octahedra, and faces with four OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 1–53°. In the twentieth O2- site, O2- is bonded to four Sr2+, one La3+, and one Ni+3.50+ atom to form distorted OSr4LaNi octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2GaP3H8(NO6)2 by Materials Project

Zn2GaP3NH4O12NH4 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of four ammonium molecules and one Zn2GaP3NH4O12 framework. In the Zn2GaP3NH4O12 framework, there are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.12 Å. In the second Zn2+ site, Zn2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.10 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.03 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.04 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.03 Å. In the seventh Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.87–2.67 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.02 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three PO4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.91 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ga–O bond distances ranging from 2.07–2.10 Å. In the third Ga3+ site, Ga3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ga–O bond distances ranging from 1.98–2.06 Å. In the fourth Ga3+ site, Ga3+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of Ga–O bond distances ranging from 1.98–2.41 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 GaO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.70 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two ZnO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.66 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 PO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.67 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.69 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 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 PO4 tetrahedra and corners with two ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and a cornercorner with one GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.63 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra, a cornercorner with one GaO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.06 Å. In the third N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. In the fourth N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.07 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.70 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.67 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.72 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.72 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.59 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 1.52 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ga3+ and one O2- atom. The O–O bond length is 1.50 Å. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ga3+ and one O2- atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one P5+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ga3+ and one O2- atom. The O–O bond length is 1.52 Å. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one P5+, and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Zn2+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ga3+ and one O2- atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a water-like geometry to one Ga3+ and one P5+ atom. In the

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11Sc7Ti(PO4)12 by Materials Project

Li11Sc7Ti(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.61 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two PO4 tetrahedra and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.22 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.47 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.59 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.26 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.55 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.27 Å. In the eighth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.56 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.77 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.54 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.52 Å. There are seven inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to five O2- atoms to form distorted ScO5 trigonal bipyramids that share a cornercorner with one PO4 tetrahedra and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of Sc–O bond distances ranging from 1.94–2.41 Å. In the second Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Sc–O bond distances ranging from 1.82–2.50 Å. In the third Sc3+ site, Sc3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sc–O bond distances ranging from 2.00–2.38 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.30 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.81–2.63 Å. In the sixth Sc3+ site, Sc3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sc–O bond distances ranging from 1.94–2.58 Å. In the seventh Sc3+ site, Sc3+ is bonded to five O2- atoms to form distorted ScO5 trigonal bipyramids that share corners with two PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.19 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one PO4 tetrahedra, a cornercorner with one ScO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.75–2.20 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra, a cornercorner with one ScO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.50–1.70 Å. In the third P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–2.04 Å. 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 1.54–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO5 trigonal bipyramid and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the sixth 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 1.52–1.58 Å. In the seventh 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 1.57–1.72 Å. In the eighth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.67 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ScO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.67 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ScO5 trigonal bipyramid and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.68 Å. In the eleventh 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 1.55–1.58 Å. In the twelfth 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 1.56–1.59 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Sc3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the third O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sc3+, one P5+, and one O2- atom. The O–O bond length is 1.50 Å. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sc3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one Sc3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+, one Sc3+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sc3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Sc3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Sc3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sc3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two P5+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sc3+, and one O2- atom. The O–O bond length is 1.52 Å. In the thirty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Sc3+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, one P5+, and one O2- atom. The O–O bond length is 1.50 Å. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sc3+, one P5+, and one O2- atom. The O–O bond length is 1.49 Å. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sc3+, one P5+, and one O2- atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+ and two Sc3+ atoms. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one O2- atom. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, and one O2- atom. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sc3+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn13O24 by Materials Project

Li4Mn13O24 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.90–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. There are thirteen inequivalent Mn+3.38+ sites. In the first Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the second Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.96 Å) Mn–O bond length. In the third Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. In the fourth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the fifth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. In the sixth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.13 Å. In the seventh Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.02 Å. In the eighth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.21 Å. In the ninth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the tenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.15 Å. In the eleventh Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the twelfth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.12 Å. In the thirteenth Mn+3.38+ site, Mn+3.38+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mn–O bond distances ranging from 1.98–2.03 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.38+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.38+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.38+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.38+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.38+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.38+ atoms. In the twenty-first O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.38+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FePO4 by Materials Project

FePO4 is quartz (alpha)-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.90 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.89 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.87 Å) and three longer (1.89 Å) Fe–O bond length. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.90 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.88 Å) and three longer (1.89 Å) Fe–O bond length. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.89 Å) Fe–O bond length. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.89 Å) Fe–O bond length. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.88 Å) and three longer (1.89 Å) Fe–O bond length. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three 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 FeO4 tetrahedra. There is one shorter (1.54 Å) and three 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 corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FePO4 by Materials Project

FePO4 is quartz (alpha)-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. All Fe–O bond lengths are 1.89 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.89 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. All Fe–O bond lengths are 1.89 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.90 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.88 Å) and three longer (1.90 Å) Fe–O bond length. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.90 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.90 Å. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.89 Å) Fe–O bond length. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three 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 FeO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNi4P7O24 by Materials Project

LiNi4P7O24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.12 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.16 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.11 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.14 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–65°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–52°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–58°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–40°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–53°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–54°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Ni3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Ni3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded to two equivalent Li1+, one Ni3+, and one P5+ atom to form distorted edge-sharing OLi2NiP tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8W13O43 by Materials Project

Rb8W13O43 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.68 Å) and one longer (2.97 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.37 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- atom. The Rb–O bond length is 2.67 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.42 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- atom. The Rb–O bond length is 2.69 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.46 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.43 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.46 Å. There are thirteen inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with three WO6 octahedra and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of W–O bond distances ranging from 1.74–1.98 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with three WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of W–O bond distances ranging from 1.82–2.11 Å. In the third W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two equivalent WO6 octahedra and corners with two WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of W–O bond distances ranging from 1.75–1.98 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.09 Å. In the fifth W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two WO6 octahedra and corners with two WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of W–O bond distances ranging from 1.75–1.98 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with three WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of W–O bond distances ranging from 1.84–2.04 Å. In the seventh W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of W–O bond distances ranging from 1.88–2.18 Å. In the eighth W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two WO6 octahedra and corners with two WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of W–O bond distances ranging from 1.75–1.98 Å. In the ninth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of W–O bond distances ranging from 1.77–2.11 Å. In the tenth W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of W–O bond distances ranging from 1.90–1.98 Å. In the eleventh W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of W–O bond distances ranging from 1.86–2.15 Å. In the twelfth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of W–O bond distances ranging from 1.77–2.15 Å. In the thirteenth W6+ site, W6+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share corners with three WO6 octahedra and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of W–O bond distances ranging from 1.75–1.97 Å. There are forty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one W6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one W6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one W6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one W6+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two W6+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two W6+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and one W6+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two W6+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fortieth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one W6+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20FeCo9(MoO6)10 by Materials Project

Sr20FeCo9(MoO6)10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.04 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.06 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.06 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.05 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.05 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.05 Å. In the seventh Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.05 Å. In the eighth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.06 Å. In the ninth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.05 Å. In the tenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.03 Å. There are five inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.93–1.99 Å. In the second Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.93–1.96 Å. In the third Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.93–1.96 Å. In the fourth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.94–2.03 Å. In the fifth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.93–1.98 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.02 Å) and four longer (2.05 Å) Fe–O bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Co–O bond distances ranging from 2.05–2.10 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are two shorter (2.07 Å) and four longer (2.09 Å) Co–O bond lengths. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Co–O bond distances ranging from 2.05–2.11 Å. There are thirty inequivalent O sites. In the first O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O site, O is bonded to four Sr, one Mo, and one Fe atom to form a mixture of distorted edge and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the seventh O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the eighth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the ninth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the tenth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Fe atom. In the eleventh O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Fe atom. In the twelfth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the thirteenth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the fourteenth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the fifteenth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the sixteenth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventeenth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighteenth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the nineteenth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twentieth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twenty-first O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-third O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-fifth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-sixth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-seventh O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-eighth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-ninth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the thirtieth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3P2(H22O15)2 by Materials Project

Mg3P2(H10O7)4(H2O)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules and one Mg3P2(H10O7)4 sheet oriented in the (0, 0, 1) direction. In the Mg3P2(H10O7)4 sheet, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.12 Å. In the second Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twenty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventeenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the eighteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the nineteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing OPH3 tetrahedra. In the second O2- site, O2- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing OPH3 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one P5+ and three H1+ atoms. In the fourth O2- site, O2- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing OPH3 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20Fe3Co7(MoO6)10 by Materials Project

Sr20Fe3Co7(MoO6)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.10 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.08 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.08 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.07 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.06 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.10 Å. In the seventh Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.08 Å. In the eighth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.10 Å. In the ninth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.07 Å. In the tenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.05 Å. In the eleventh Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.11 Å. In the twelfth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.09 Å. In the thirteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.10 Å. In the fourteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.05 Å. In the fifteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.08 Å. In the sixteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.13 Å. In the seventeenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.09 Å. In the eighteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.09 Å. In the nineteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.08 Å. In the twentieth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.07 Å. There are ten inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Mo–O bond distances ranging from 1.93–1.98 Å. In the second Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with three FeO6 octahedra, corners with three CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Mo–O bond distances ranging from 1.92–2.07 Å. In the third Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Mo–O bond distances ranging from 1.92–1.99 Å. In the fourth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Mo–O bond distances ranging from 1.93–1.98 Å. In the fifth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mo–O bond distances ranging from 1.92–2.00 Å. In the sixth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Mo–O bond distances ranging from 1.92–1.98 Å. In the seventh Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Mo–O bond distances ranging from 1.95–2.06 Å. In the eighth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mo–O bond distances ranging from 1.92–1.98 Å. In the ninth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mo–O bond distances ranging from 1.92–2.00 Å. In the tenth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mo–O bond distances ranging from 1.94–2.05 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Fe–O bond distances ranging from 1.97–2.06 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Co–O bond distances ranging from 2.02–2.11 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Co–O bond distances ranging from 2.07–2.11 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr8Bi4O29 by Materials Project

Cr8Bi4O29 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Cr+5.75+ sites. In the first Cr+5.75+ site, Cr+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.76 Å. In the second Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent BiO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.64–1.78 Å. In the third Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.64–1.74 Å. In the fourth Cr+5.75+ site, Cr+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.75 Å. In the fifth Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.75 Å. In the sixth Cr+5.75+ site, Cr+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.63–1.72 Å. In the seventh Cr+5.75+ site, Cr+5.75+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Cr–O bond distances ranging from 1.67–1.83 Å. In the eighth Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and a cornercorner with one CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.78 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.64 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.59 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.98 Å. In the fourth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with six CrO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.28–2.74 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cr+5.75+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cr+5.75+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.75+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.75+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.75+ atoms. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.75+ atoms. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and two equivalent Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZr7O16 by Materials Project

CeZr7O16 is Baddeleyite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ce4+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids and edges with seven ZrO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.18–2.43 Å. There are seven inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with three ZrO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with six ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.34 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with six ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.34 Å. In the third Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids, edges with two equivalent CeO7 pentagonal bipyramids, and edges with five ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.10–2.34 Å. In the fourth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with three ZrO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with six ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.05–2.34 Å. In the fifth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with three ZrO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with six ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.34 Å. In the sixth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.30 Å. In the seventh Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with three ZrO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with six ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.27 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with four OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCeZr3 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with four OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the eighth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with four OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with four OCeZr3 tetrahedra and edges with four OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form OCeZr3 tetrahedra that share corners with four OCeZr3 tetrahedra and edges with four OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form OCeZr3 tetrahedra that share corners with four OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce4+ and two Zr4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the sixteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y15TmO24 by Materials Project

TmY15O24 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with six YO6 octahedra and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Tm–O bond distances ranging from 2.24–2.32 Å. There are nine inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are four shorter (2.30 Å) and two longer (2.31 Å) Y–O bond lengths. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the third O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Tm trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Tm trigonal pyramids. In the tenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Tm trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyY3O6 by Materials Project

DyY3O6 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. There are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three DyO6 octahedra, corners with three YO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, edges with three DyO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.30 Å) and five longer (2.31 Å) Y–O bond lengths. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing ODyY3 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the third O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing ODy2Y2 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve ODyY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing ODyY3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing ODyY3 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing ODyY3 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing ODy2Y2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing ODyY3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four ODyY3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17(SiO3)16 by Materials Project

Mg17(SiO3)16 is Esseneite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are thirteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.37 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.44 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.08 Å) and two longer (2.47 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are four shorter (2.04 Å) and two longer (2.31 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.41 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.20 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.49 Å. In the eighth Mg site, Mg is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.97 Å) and two longer (2.03 Å) Mg–O bond lengths. In the ninth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.45 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.33 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.41 Å. In the twelfth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.60 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.27 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–61°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 29–60°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–61°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–64°. There are a spread of Si–O bond distances ranging from 1.60–1.73 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Si–O bond distances ranging from 1.61–1.75 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the second O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the third O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the eighth O site, O is bonded to three Mg and one Si atom to form distorted edge-sharing OMg3Si tetrahedra. In the ninth O site, O is bonded in a 2-coordinate geometry to one Mg and two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Mg and two Si atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Mg and two Si atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Mg and two Si atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Mg and two Si atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Mg and two Si atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Mg and two Si atoms. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Mg and two Si atoms. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the eighteenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the nineteenth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the twenty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmY15O24 by Materials Project

SmY15O24 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with six YO6 octahedra and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sm–O bond distances ranging from 2.31–2.40 Å. There are nine inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Y–O bond distances ranging from 2.29–2.31 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OSmY3 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OSmY3 trigonal pyramids. In the third O2- site, O2- is bonded to one Sm3+ and three Y3+ atoms to form distorted OSmY3 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OSmY3 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Sm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OSmY3 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Sm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OSmY3 trigonal pyramids.

36 MATERIALS SCIENCE↗