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DOE OSTI2020

Materials Data on MnFe4(BiO3)5 by Materials Project

MnFe4(BiO3)5 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Mn–O bond distances ranging from 1.97–2.26 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Fe–O bond distances ranging from 1.98–2.20 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.21 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Fe–O bond distances ranging from 1.98–2.19 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.56 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.53 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.50 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.54 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.49 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.52 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.50 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.47 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.53 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.56 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Fe3+ and two Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Fe3+ and two Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ga4Si19 by Materials Project

NaNa7(Ga4Si19)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one sodium molecule and one Na7(Ga4Si19)2 framework. In the Na7(Ga4Si19)2 framework, there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seventeen Si+0.63- atoms. There are a spread of Na–Si bond distances ranging from 3.29–3.43 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Si+0.63- atoms. There are a spread of Na–Si bond distances ranging from 3.50–3.54 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Si+0.63- atoms. There are a spread of Na–Si bond distances ranging from 3.49–3.52 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Si+0.63- atoms. There are a spread of Na–Si bond distances ranging from 3.51–3.53 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Si+0.63- atoms. There are a spread of Na–Si bond distances ranging from 3.51–3.53 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Si+0.63- atoms. There are a spread of Na–Si bond distances ranging from 3.50–3.52 Å. In the seventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eighteen Si+0.63- atoms. There are a spread of Na–Si bond distances ranging from 3.30–3.42 Å. There are eight inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share a cornercorner with one GaSi4 tetrahedra and corners with three SiNa3Si4 tetrahedra. There are a spread of Ga–Si bond distances ranging from 2.43–2.47 Å. In the second Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share corners with two GaSi4 tetrahedra and corners with two SiNa2Si4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.47 Å) Ga–Si bond lengths. In the third Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share corners with two GaSi4 tetrahedra and corners with two SiNa3Si4 tetrahedra. There are a spread of Ga–Si bond distances ranging from 2.44–2.48 Å. In the fourth Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share corners with two GaSi4 tetrahedra and corners with five SiNa3Si4 tetrahedra. There are a spread of Ga–Si bond distances ranging from 2.44–2.47 Å. In the fifth Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share corners with three SiNa2Si4 tetrahedra and corners with four GaSi4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.46 Å) Ga–Si bond lengths. In the sixth Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share corners with two SiNa3Si4 tetrahedra and corners with three GaSi4 tetrahedra. There are a spread of Ga–Si bond distances ranging from 2.44–2.47 Å. In the seventh Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share corners with two GaSi4 tetrahedra and corners with three SiNa3Si4 tetrahedra. There are a spread of Ga–Si bond distances ranging from 2.44–2.46 Å. In the eighth Ga2+ site, Ga2+ is bonded to four Si+0.63- atoms to form GaSi4 tetrahedra that share corners with two GaSi4 tetrahedra and corners with five SiNa2Si4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Ga–Si bond lengths. There are thirty-eight inequivalent Si+0.63- sites. In the first Si+0.63- site, Si+0.63- is bonded in a tetrahedral geometry to one Ga2+ and three Si+0.63- atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si+0.63- site, Si+0.63- is bonded in a tetrahedral geometry to two Ga2+ and two Si+0.63- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si+0.63- site, Si+0.63- is bonded in a tetrahedral geometry to two Ga2+ and two Si+0.63- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Si–Si bond lengths. In the fourth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to one Na1+, one Ga2+, and three Si+0.63- atoms. There are a spread of Si–Si bond distances ranging from 2.35–2.39 Å. In the fifth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+, two Ga2+, and two Si+0.63- atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Si–Si bond lengths. In the sixth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.41 Å. In the seventh Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.40 Å. In the eighth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. There are one shorter (2.39 Å) and two longer (2.40 Å) Si–Si bond lengths. In the ninth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to one Na1+, one Ga2+, and three Si+0.63- atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the tenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+, one Ga2+, and three Si+0.63- atoms. There are one shorter (2.37 Å) and one longer (2.39 Å) Si–Si bond lengths. In the eleventh Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. There are two shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the twelfth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+, one Ga2+, and three Si+0.63- atoms. There are one shorter (2.36 Å) and two longer (2.37 Å) Si–Si bond lengths. In the thirteenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. All Si–Si bond lengths are 2.39 Å. In the fourteenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.40 Å. In the fifteenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+, two Ga2+, and two Si+0.63- atoms. There are one shorter (2.33 Å) and one longer (2.36 Å) Si–Si bond lengths. In the sixteenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.40 Å. In the seventeenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+, one Ga2+, and three Si+0.63- atoms. Both Si–Si bond lengths are 2.38 Å. In the eighteenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+ and four Si+0.63- atoms. There are two shorter (2.38 Å) and one longer (2.39 Å) Si–Si bond lengths. In the nineteenth Si+0.63- site, Si+0.63- is bonded in a 5-coordinate geometry to one Na1+, one Ga2+, and three Si+0.63- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Si–Si bond lengths. In the twentieth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, two Ga2+, and two Si+0.63- atoms. In the twenty-first Si+0.63- site, Si+0.63- is bonded to three Na1+ and four Si+0.63- atoms to form distorted SiNa3Si4 tetrahedra that share corners with two GaSi4 tetrahedra, corners with five SiNa2Si4 tetrahedra, and an edgeedge with one SiNa3Si4 tetrahedra. The Si–Si bond length is 2.43 Å. In the twenty-second Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, one Ga2+, and three Si+0.63- atoms. In the twenty-third Si+0.63- site, Si+0.63- is bonded to two Na1+ and four Si+0.63- atoms to form distorted SiNa2Si4 tetrahedra that share corners with four GaSi4 tetrahedra and corners with four SiNa3Si4 tetrahedra. The Si–Si bond length is 2.43 Å. In the twenty-fourth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to two Na1+, one Ga2+, and three Si+0.63- atoms. In the twenty-fifth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to two Na1+, two Ga2+, and two Si+0.63- atoms. In the twenty-sixth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, one Ga2+, and three Si+0.63- atoms. The Si–Si bond length is 2.43 Å. In the twenty-seventh Si+0.63- site, Si+0.63- is bonded to three Na1+ and four Si+0.63- atoms to form distorted SiNa3Si4 tetrahedra that share corners with five GaSi4 tetrahedra, corners with six SiNa2Si4 tetrahedra, and an edgeedge with one SiNa3Si4 tetrahedra. In the twenty-eighth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, two Ga2+, and two Si+0.63- atoms. In the twenty-ninth Si+0.63- site, Si+0.63- is bonded to two Na1+ and four Si+0.63- atoms to form distorted SiNa2Si4 tetrahedra that share corners with three SiNa2Si4 tetrahedra, corners with four GaSi4 tetrahedra, and edges with two SiNa3Si4 tetrahedra. The Si–Si bond length is 2.44 Å. In the thirtieth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to two Na1+, one Ga2+, and three Si+0.63- atoms. In the thirty-first Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to two Na1+, two Ga2+, and two Si+0.63- atoms. In the thirty-second Si+0.63- site, Si+0.63- is bonded to three Na1+ and four Si+0.63- atoms to form distorted SiNa3Si4 tetrahedra that share corners with three GaSi4 tetrahedra, corners with five SiNa3Si4 tetrahedra, and an edgeedge with one SiNa2Si4 tetrahedra. The Si–Si bond length is 2.43 Å. In the thirty-third Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, one Ga2+, and three Si+0.63- atoms. In the thirty-fourth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, two Ga2+, and two Si+0.63- atoms. In the thirty-fifth Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, one Ga2+, and three Si+0.63- atoms. The Si–Si bond length is 2.42 Å. In the thirty-sixth Si+0.63- site, Si+0.63- is bonded to three Na1+ and four Si+0.63- atoms to form distorted SiNa3Si4 tetrahedra that share corners with four GaSi4 tetrahedra, corners with five SiNa3Si4 tetrahedra, an edgeedge with one SiNa2Si4 tetrahedra, and a faceface with one SiNa3Si4 tetrahedra. In the thirty-seventh Si+0.63- site, Si+0.63- is bonded in a 4-coordinate geometry to three Na1+, one Ga2+, and three Si+0.63- atoms. The Si–Si bond length is 2.42 Å. In the thirty-eighth Si+0.63- site, Si+0.63- is bonded to three Na1+ and four Si+0.63- atoms to form distorted SiNa3Si4 tetrahedra that share corners with three GaSi4 tetrahedra, corners with six SiNa3Si4 tetrahedra, and a faceface with one SiNa3Si4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4PS3O16 by Materials Project

Rb4PS3O16 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.33 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.39 Å. In the third Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.33 Å. P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. All S–O bond lengths are 1.49 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the second O site, O is bonded in a single-bond geometry to two Rb and one S atom. In the third O site, O is bonded in a single-bond geometry to two Rb and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Rb and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the sixth O site, O is bonded in a single-bond geometry to three Rb and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2GaP3H8(NO6)2 by Materials Project

Zn8Ga4P12H12(NO16)3(NH4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of five ammonium molecules and one Zn8Ga4P12H12(NO16)3 framework. In the Zn8Ga4P12H12(NO16)3 framework, there are eight inequivalent Zn2+ sites. In the first 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 1.94–1.97 Å. In the second 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 1.93–1.99 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 1.93–1.99 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 1.91–2.02 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 1.92–1.99 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 1.94–1.98 Å. In the seventh 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 1.94–2.01 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 1.93–1.97 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 four PO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.86 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.86 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.88 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.87 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 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fifth 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 1.53–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the eighth 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 1.53–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the tenth 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 1.53–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the twelfth 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 1.53–1.58 Å. There are three 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 1.03–1.05 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 1.03–1.06 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 1.03–1.05 Å. There are twelve 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 1.71 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- and one O2- atom. The H–O bond length is 1.72 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.69 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth 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 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- atom. 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. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees 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 distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ 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 distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ 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 distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ 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 Ga3+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 61–74°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.10 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two VO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 62–73°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 63–73°. There is three shorter (1.99 Å) and one longer (2.00 Å) Li–O bond length. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.11 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.13 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 61–75°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.00–2.16 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.16 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.14 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.14 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.20 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.20 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.20 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–47°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a tetrahedral geometry to two Li1+, one V4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a tetrahedral geometry to two Li1+, one V4+, and one P5+ atom. In the twenty-eighth O2- site, O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Th(PS4)3 by Materials Project

Cs5Th(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.92 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.38–3.90 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.62–4.18 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.08 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.97 Å. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.87–3.16 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.00 Å) and three longer (2.07 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Th4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, one Th4+, and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Th4+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Th4+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+, one Th4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Th4+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to three Cs1+, one Th4+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Th4+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga6CuSb7(TeCl3)8 by Materials Project

CuGa6Sb7(TeCl3)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both Cu–Cl bond lengths are 2.16 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.17–2.29 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.22 Å. In the third Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.20–2.23 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 3.05–3.07 Å. In the second Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are one shorter (2.88 Å) and two longer (2.92 Å) Sb–Te bond lengths. The Sb–Cl bond length is 3.20 Å. In the third Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three Te2- and three Cl1- atoms. There are a spread of Sb–Te bond distances ranging from 2.89–2.92 Å. There are a spread of Sb–Cl bond distances ranging from 3.25–3.38 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.89–2.95 Å. The Sb–Cl bond length is 3.25 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.87–4.07 Å. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.82–4.13 Å. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.69–3.99 Å. In the fourth Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.61–4.14 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Cu1+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two equivalent Te2- atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Te2- atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two equivalent Te2- atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8P6O29 by Materials Project

Ca8P6O29 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.95 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.36–3.01 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.87 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.86 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.97 Å. In the sixth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.78 Å. In the seventh Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.67 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.58 Å. There are six inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share an edgeedge with one CaO7 pentagonal bipyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one Ca and one P atom. In the tenth O site, O is bonded in a water-like geometry to one Ca and one P atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one P atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the twenty-second O site, O is bonded in a single-bond geometry to one P atom. In the twenty-third O site, O is bonded in a single-bond geometry to one P atom. In the twenty-fourth O site, O is bonded in a distorted T-shaped geometry to two Ca and one P atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one Ca atom. In the twenty-sixth O site, O is bonded in a distorted L-shaped geometry to two Ca and one O atom. The O–O bond length is 2.04 Å. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to two Ca atoms. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd11Ti16O48 by Materials Project

Nd11Ti16O48 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are twelve inequivalent Nd+2.91+ sites. In the first Nd+2.91+ site, Nd+2.91+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.73 Å. In the second Nd+2.91+ site, Nd+2.91+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.78 Å. In the third Nd+2.91+ site, Nd+2.91+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.65 Å. In the fourth Nd+2.91+ site, Nd+2.91+ is bonded in a 11-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.52 Å. In the fifth Nd+2.91+ site, Nd+2.91+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–3.02 Å. In the sixth Nd+2.91+ site, Nd+2.91+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.52 Å. In the seventh Nd+2.91+ site, Nd+2.91+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.72 Å. In the eighth Nd+2.91+ site, Nd+2.91+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.85 Å. In the ninth Nd+2.91+ site, Nd+2.91+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–3.03 Å. In the tenth Nd+2.91+ site, Nd+2.91+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.91 Å. In the eleventh Nd+2.91+ site, Nd+2.91+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.64 Å. In the twelfth Nd+2.91+ site, Nd+2.91+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.56 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.36 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.68–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–36°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–33°. There are a spread of Ti–O bond distances ranging from 1.79–2.27 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–25°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–27°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–31°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–36°. There are a spread of Ti–O bond distances ranging from 1.82–2.31 Å. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Nd+2.91+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd+2.91+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd+2.91+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Nd+2.91+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Nd+2.91+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd+2.91+ and two equivalent Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd+2.91+ and two equivalent Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to two Nd+2.91+ and two equivalent Ti4+ atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Nd+2.91+ and two equivalent Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to two Nd+2.91+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing ONd2Ti2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded to two Nd+2.91+ and two equivalent Ti4+ atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Topotactic Reduction‐Driven Crystal Field Excitations in Brownmillerite Manganite Thin Films

Topotactic reduction of perovskite oxides offers a powerful approach for discovering novel phenomena, such as superconducting infinite-layer nickelates and polar metallicity, and is commonly accompanied by the emergence of multiple valence states and/or complex crystal fields of transition metals. However, understanding the complex interplay between crystal chemistry, electronic structure, and physical properties at the spin- and orbital-resolved levels in these reduced systems remains elusive. Here, in this study, x-ray absorption spectroscopy, resonant inelastic x-ray scattering (RIXS), and density functional theory calculations are used to uncover topotactic metal-insulator transition and orbital-specific crystal field excitations in brownmillerite La 0.67 Ca 0.33 MnO 2.5 thin films. The Mn valence states are found to be Mn 2+ /Mn 3+ , along with their corresponding populations at octahedral and tetrahedral sites, which effectively weaken the Mn-O hybridization compared to the parent perovskite phase. As a result, La 0.67 Ca 0.33 MnO 2.5 films exhibit an antiferromagnetic insulating ground state. Moreover, by combining the RIXS measurements on selected single-valence manganites, specifically MnO, LaMnO 3 , and CaMnO 3 , with orbital- and spin-resolved density-of-states calculations, the study identifies the dd excitations of octahedrally and tetrahedrally coordinated Mn 2+ /Mn 3+ ions, directly linking the microscopic electronic structure to the macroscopic magnetic/electrical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Vacancy‐Enabled O3 Phase Stabilization for Manganese‐Rich Layered Sodium Cathodes

Abstract Manganese‐rich layered oxide materials hold great potential as low‐cost and high‐capacity cathodes for Na‐ion batteries. However, they usually form a P2 phase and suffer from fast capacity fade. In this work, an O3 phase sodium cathode has been developed out of a Li and Mn‐rich layered material by leveraging the creation of transition metal (TM) and oxygen vacancies and the electrochemical exchange of Na and Li. The Mn‐rich layered cathode material remains primarily O3 phase during sodiation/desodiation and can have a full sodiation capacity of ca. 220 mAh g −1 . It delivers ca. 160 mAh g −1 specific capacity between 2–3.8 V with >86 % retention over 250 cycles. The TM and oxygen vacancies pre‐formed in the sodiated material enables a reversible migration of TMs from the TM layer to the tetrahedral sites in the Na layer upon de‐sodiation and sodiation. The migration creates metastable states, leading to increased kinetic barrier that prohibits a complete O3‐P3 phase transition.

Xiao, Biwei↗
DOE OSTI2024

A Four‐Coordinate Pr 4+ Imidophosphorane Complex

Abstract The imidophosphorane ligand, [NP t Bu 3 ] − ( t Bu= tert ‐butyl), enables isolation of a pseudo‐tetrahedral, tetravalent praseodymium complex, [Pr 4+ (NP t Bu 3 ) 4 ] ( 1‐Pr ), which is characterized by a suite of physical characterization methods including single‐crystal X‐ray diffraction, electron paramagnetic resonance, and L 3 ‐edge X‐ray near‐edge spectroscopies. Variable‐temperature direct‐current magnetic susceptibility data, supported by multiconfigurational quantum chemical calculations, demonstrate that the electronic structure diverges from the isoelectronic Ce 3+ analogue, driven by increased crystal field. The four‐coordinate environment around Pr 4+ in 1‐Pr , which is unparalleled in reported extended solid systems, provides a unique opportunity to study the interplay between crystal field splitting and spin‐orbit coupling in a molecular tetravalent lanthanide within a pseudo‐tetrahedral coordination geometry.

Boggiano, Andrew C.↗
DOE OSTI2023

Molten Salts-Driven Discovery of a Polar Mixed-Anion 3D Framework at the Nanoscale: Zn 4 Si 2 O 7 Cl 2 , Charge Transport and Photoelectrocatalytic Water Splitting

Mixed-anion compounds widen the chemical space of attainable materials compared to single anionic compounds, but the exploration of their structural diversity is limited by common synthetic paths. Especially, oxychlorides rely mainly on layered structures, which suffer from low stability during photo(electro)catalytic processes. Herein we report a strategy to design a new polar 3D tetrahedral framework with composition Zn 4 Si 2 O 7 Cl 2 . We use a molten salt medium to enable low temperature crystallization of nanowires of this new compound, by relying on tetrahedral building units present in the melt to build the connectivity of the oxychloride. These units are combined with silicon-based connectors from a non-oxidic Zintl phase to enable precise tuning of the oxygen content. This structure brings high chemical and thermal stability, as well as strongly anisotropic hole mobility along the polar axis. These features, associated with the ability to adjust the transport properties by doping, enable to tune water splitting properties for photoelectrocatalytic H 2 evolution and water oxidation. This work then paves the way to a new family of mixed-anion solids

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

A Four‐Coordinate Pr 4+ Imidophosphorane Complex

Abstract The imidophosphorane ligand, [NP t Bu 3 ] − ( t Bu= tert ‐butyl), enables isolation of a pseudo‐tetrahedral, tetravalent praseodymium complex, [Pr 4+ (NP t Bu 3 ) 4 ] ( 1‐Pr ), which is characterized by a suite of physical characterization methods including single‐crystal X‐ray diffraction, electron paramagnetic resonance, and L 3 ‐edge X‐ray near‐edge spectroscopies. Variable‐temperature direct‐current magnetic susceptibility data, supported by multiconfigurational quantum chemical calculations, demonstrate that the electronic structure diverges from the isoelectronic Ce 3+ analogue, driven by increased crystal field. The four‐coordinate environment around Pr 4+ in 1‐Pr , which is unparalleled in reported extended solid systems, provides a unique opportunity to study the interplay between crystal field splitting and spin‐orbit coupling in a molecular tetravalent lanthanide within a pseudo‐tetrahedral coordination geometry.

Boggiano, Andrew C.↗
DOE OSTI2022

Thermodynamic modeling of the Pd–Zn system with uncertainty quantification and its implication to tailor catalysts

Pd–Zn intermetallic catalysts show encouraging combinations of activity and selectivity on well-defined active site ensembles. Thermodynamic description of the Pd–Zn system, delineating phase boundaries and enumerating site occupancies within intermediate alloy phases, is essential to determining the ensembles of Pd–Zn atoms as a function of composition and temperature. Combining the present extensive first-principles calculations based on density functional theory (DFT) and available experimental data, the Pd–Zn system was remodeled using the CALculation of PHAse Diagrams (CALPHAD) approach. High throughput modeling tools with uncertainty quantification, i.e., ESPEI and PyCalphad, were incorporated in the phase analysis. Here, the site occupancies across the γ phase composition region were given special attention. A four-sublattice model was used for the γ phase owing to its four Wyckoff positions, i.e., the outer tetrahedral (OT) site 8c, the inner tetrahedral (IT) site 8c, the octahedral (OH) site 12e, and the cuboctahedral (CO) site 24g. The site fractions of Pd and Zn calculated from the present thermodynamic model show the occupancy preference of Pd in the OT and OH sublattices in agreement with experimental observations. The force constants obtained from DFT-based phonon calculations further supports the tendency of Pd occupying the OH sublattice compared with the IT and CO sublattice. The catalytic ensembles changing from Pd monomers (Pd 1 ) to trimers (Pd 3 ) on the surface of γ phase are attributed to the increase of Pd occupancy in the OH sublattice.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Spectroscopic investigations on structural incorporation pathways of FeIII into zeolite frameworks in cement-relevant environments

Fe{sup III}-containing aluminosilicate zeolites are present in cement-relevant and natural environments. Although Fe{sup III} is known to occur in framework tetrahedral sites where it substitutes isomorphically Al{sup III}O{sub 4} or in extra-framework octahedral sites as free Fe(H{sub 2}O){sub 6}{sup 3+}, the structural incorporation process of Fe{sup III} into different sites is little known. We aim to discern feasible pathways of Fe{sup III} incorporation using hydrothermal synthesis methods and synchrotron-based spectroscopic analyses. Results showed that introducing either Fe{sup 3+} or Fe{sub 2}O{sub 3}·xH{sub 2}O initially during zeolite nucleation did not lead to Fe{sup III} incorporation into the zeolites but only Fe{sub 2}O{sub 3}·xH{sub 2}O prevailed in both cases. However, Fe(NO{sub 3}){sub 3}, FeCl{sub 3}, and Fe{sub 2}O{sub 3}·xH{sub 2}O affected the kind of zeolite formed. A feasible pathway to incorporate tetrahedral Fe{sup III} in the zeolite framework was to introduce firstly Fe{sup III} in the cage of faujasite-Y followed by a phase transformation to chabazite. This study facilitates understanding of Fe{sup III} uptake in zeolites and of Fe{sup III} functional sites that can contribute to immobilization of contaminants.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Atomic structure and phase assemblages in novel M-(N)-A-S-H materials

This paper investigates the atomic structure and phase assemblages in new sodium-stabilized magnesium aluminosilicate hydrate (M-(N)-A-S-H) cementitious binders. Results indicate that in the absence of Ca{sup 2+}, Mg{sup 2+} promotes a binder atomic structure of Si-Al tetrahedral sheets and octahedral Mg sheets with hydrated Na{sup +} cations likely in the interlayer sites similar to trioctahedral micas (phyllosilicates). NMR studies verify the incorporation of Al in tetrahedral silicate sheets. XRD demonstrates the ability of these regions to nucleate and form zeolites (i.e., sodalite) as well as the formation of Mg-Al layered double hydroxide (LDH) phases (i.e., meixnerite), which is expected due to high concentrations of Mg and Al. TGA results indicate that M-(N)-A-S-H possesses chemically bound water and hydroxyl units similar to other Mg binders. These results evince the critical role of Mg to form unique atomic structures and durability-linked phases in low-calcium alkali-activated materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Intrinsic reactivity and dissolution characteristics of tetracalcium aluminoferrite

Tetracalcium aluminoferrite is one of the main phases of Portland cement, the dissolution characteristics of which however have not been fully revealed. This work adopted first-principles calculations and Mössbauer spectroscopy as well as X-ray diffraction analysis to clarify the intrinsic reactivity of different species of tetracalcium aluminoferrite crystals. Ca ions are the most reactive species of tetracalcium aluminoferrite and Al ions are slightly more reactive than Fe ions. Moreover, the tetrahedral Al and Fe ions are more reactive than the octahedral Al and Fe ions. These indicate dissolution characteristics of tetracalcium aluminoferrite crystals, namely, Ca ions dissolve first and the tetrahedral species dissolve faster than the octahedral species. After the initial dissolution, the dissolved ions nucleate and grow on the defective surface of C{sub 4}AF and the C{sub 4}AF residues are fully hydroxylated. The further hydration thereafter becomes the complex dissolution with the nucleation and growth of hydration products.

36 MATERIALS SCIENCE↗