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DOE OSTI2020

Materials Data on Li6MnV3(PO4)6 by Materials Project

Li6V3Mn(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.55 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.15–2.31 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.62 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.62 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.23–2.28 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.61 Å. There are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.06 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.08 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.10 Å. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.19 Å. There are six 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 MnO6 octahedra, corners with two LiO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–47°. 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 MnO6 octahedra, corners with two LiO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–49°. There are a spread of P–O bond distances ranging from 1.52–1.59 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 two LiO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–48°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V+3.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one V+3.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V+3.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V+3.33+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one V+3.33+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V+3.33+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V+3.33+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V+3.33+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one V+3.33+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBi5O8 by Materials Project

NaBi5O8 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one NaBi5O8 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.45 Å. In the second Na1+ site, Na1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.70 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.66 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.48 Å. In the third Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.59 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.19–2.50 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.97 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.72 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.93 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.95 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.70 Å. In the tenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing ONaBi3 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re9Mo3Se16 by Materials Project

Mo3Re9Se16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to three Re and five Se atoms. There are one shorter (2.65 Å) and two longer (2.70 Å) Mo–Re bond lengths. There are a spread of Mo–Se bond distances ranging from 2.56–2.69 Å. In the second Mo site, Mo is bonded in a 9-coordinate geometry to four Re and five Se atoms. There are a spread of Mo–Re bond distances ranging from 2.65–2.70 Å. There are a spread of Mo–Se bond distances ranging from 2.56–2.69 Å. In the third Mo site, Mo is bonded in a 5-coordinate geometry to three Re and five Se atoms. There are one shorter (2.66 Å) and two longer (2.70 Å) Mo–Re bond lengths. There are a spread of Mo–Se bond distances ranging from 2.56–2.68 Å. There are nine inequivalent Re sites. In the first Re site, Re is bonded in a 6-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.53–2.66 Å. In the second Re site, Re is bonded in a 5-coordinate geometry to two Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.53–2.69 Å. In the third Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.67 Å. In the fourth Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the fifth Re site, Re is bonded in a distorted square pyramidal geometry to five Se atoms. There are a spread of Re–Se bond distances ranging from 2.53–2.70 Å. In the sixth Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.70 Å. In the seventh Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the eighth Re site, Re is bonded in a 5-coordinate geometry to two Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.66 Å. In the ninth Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.66 Å. There are sixteen inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to two Mo and one Re atom. In the second Se site, Se is bonded in a 3-coordinate geometry to one Mo and two Re atoms. In the third Se site, Se is bonded in a 3-coordinate geometry to three Re atoms. In the fourth Se site, Se is bonded in a 3-coordinate geometry to three Re atoms. In the fifth Se site, Se is bonded in a 4-coordinate geometry to two Mo and two Re atoms. In the sixth Se site, Se is bonded in a 4-coordinate geometry to one Mo and three Re atoms. In the seventh Se site, Se is bonded in a 4-coordinate geometry to one Mo and three Re atoms. In the eighth Se site, Se is bonded in a 4-coordinate geometry to four Re atoms. In the ninth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the tenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the eleventh Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the twelfth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the thirteenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to two Mo and two Re atoms. In the fourteenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the fifteenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the sixteenth Se site, Se is bonded in a 4-coordinate geometry to four Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7SmFe4(MoO6)4 by Materials Project

Sr7SmFe4(MoO6)4 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.27–2.81 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.70 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.27–2.80 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–2.62 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.29–2.60 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.28–2.71 Å. Sm3+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.17–2.57 Å. There are four inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–28°. There are a spread of Mo–O bond distances ranging from 1.79–2.38 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–25°. There are a spread of Mo–O bond distances ranging from 1.77–2.26 Å. In the third Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of Mo–O bond distances ranging from 1.79–2.28 Å. In the fourth Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Mo–O bond distances ranging from 1.70–2.20 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–25°. There are a spread of Fe–O bond distances ranging from 1.80–2.37 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Fe–O bond distances ranging from 1.76–2.38 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–33°. There are a spread of Fe–O bond distances ranging from 1.89–2.51 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–33°. There are a spread of Fe–O bond distances ranging from 1.76–2.31 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Mo5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one Fe+2.75+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one Fe+2.75+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two Fe+2.75+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Mo5+, and one Fe+2.75+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Sm3+, one Mo5+, and one Fe+2.75+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mo5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Sm3+, and two Fe+2.75+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, one Mo5+, and one Fe+2.75+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one Fe+2.75+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, one Mo5+, and one Fe+2.75+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one Fe+2.75+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Sm3+, one Mo5+, and one Fe+2.75+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mo5+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Mo5+, and one Fe+2.75+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Mo5+, and one Fe+2.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to two Sr2+, one Sm3+, and two Fe+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ti3(ClO4)2 by Materials Project

Pr2Ti3(O4Cl)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.68 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–3.11 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.80–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Ti4+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb7(CuTe4)3 by Materials Project

Tb7Cu3Te12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.05–3.12 Å. In the second Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing TbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Tb–Te bond distances ranging from 3.06–3.11 Å. In the third Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.08–3.15 Å. In the fourth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.09–3.13 Å. In the fifth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.07–3.14 Å. In the sixth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.08–3.15 Å. In the seventh Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tb–Te bond distances ranging from 3.09–3.16 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six TbTe6 octahedra, edges with three TbTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–56°. There are a spread of Cu–Te bond distances ranging from 2.59–2.72 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six TbTe6 octahedra, corners with three equivalent CuTe4 tetrahedra, edges with three TbTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–55°. There are a spread of Cu–Te bond distances ranging from 2.59–2.69 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six TbTe6 octahedra, corners with three equivalent CuTe4 tetrahedra, edges with three TbTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–55°. There are a spread of Cu–Te bond distances ranging from 2.59–2.69 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Tb3+ and three Cu1+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the fourth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the fifth Te2- site, Te2- is bonded to three Tb3+ and two Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeTb3Cu2 square pyramids. In the sixth Te2- site, Te2- is bonded to three Tb3+ and two Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeTb3Cu2 square pyramids. In the seventh Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the eighth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the ninth Te2- site, Te2- is bonded to three Tb3+ and two Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeTb3Cu2 square pyramids. In the tenth Te2- site, Te2- is bonded to three Tb3+ and two Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeTb3Cu2 square pyramids. In the eleventh Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the twelfth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three Tb3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SO3 by Materials Project

K2SO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.14 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted edge-sharing KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.68–3.02 Å. S4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.52 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four K1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAl12O19 by Materials Project

SrAl12O19 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, edges with six AlO6 octahedra, edges with three equivalent AlO5 trigonal bipyramids, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.81 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is three shorter (1.81 Å) and one longer (1.84 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. All Al–O bond lengths are 1.82 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra, corners with three equivalent AlO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.89 Å) and three longer (2.00 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra, corners with three equivalent AlO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.90 Å) and three longer (1.97 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.89 Å) and three longer (1.90 Å) Al–O bond length. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.83–2.01 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. In the eighth Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with twelve AlO6 octahedra and edges with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Al–O bond distances ranging from 1.77–2.46 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Al3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Al3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn2(PO4)3 by Materials Project

Li5Mn2(PO4)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.74 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.22 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the fourth 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 1.99–2.56 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.08 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 1.90–2.60 Å. In the seventh 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 1.97–2.19 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.47 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 1.89–2.39 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.87–2.08 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.38 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.41 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.34 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.48 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. 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 four MnO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–54°. 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 corners with four MnO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn2+, 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 distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, 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 5-coordinate geometry to three Li1+, one Mn2+, 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 to two Li1+, one Mn2+, and one P5+ atom to form distorted edge-sharing OLi2MnP tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted edge-sharing OLi2MnP trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1966

Simple scale interpolator facilitates reading of graphs

Set of cards with scale divisions and a scale finder permits accurate reading of the coordinates of points on linear or logarithmic graphs plotted on rectangular grids. The set contains 34 different scales for linear plotting and 28 single cycle scales for log plots.

Fazio, A.↗
NASA NTRS1981

Spectral multigrid methods for elliptic equations

An alternative approach which employs multigrid concepts in the iterative solution of spectral equations was examined. Spectral multigrid methods are described for self adjoint elliptic equations with either periodic or Dirichlet boundary conditions. For realistic fluid calculations the relevant boundary conditions are periodic in at least one (angular) coordinate and Dirichlet (or Neumann) in the remaining coordinates. Spectral methods are always effective for flows in strictly rectangular geometries since corners generally introduce singularities into the solution. If the boundary is smooth, then mapping techniques are used to transform the problem into one with a combination of periodic and Dirichlet boundary conditions. It is suggested that spectral multigrid methods in these geometries can be devised by combining the techniques.

Zang, T. A.↗
NASA NTRS1985

Numerical solutions of 3-dimensional Navier-Stokes equations for closed bluff-bodies

The Navier-Stokes equations are solved numerically. These equations are unsteady, compressible, viscous, and three-dimensional without neglecting any terms. The time dependency of the governing equations allows the solution to progress naturally for an arbitrary initial guess to an asymptotic steady state, if one exists. The equations are transformed from physical coordinates to the computational coordinates, allowing the solution of the governing equations in a rectangular parallelepiped domain. The equations are solved by the MacCormack time-split technique which is vectorized and programmed to run on the CDc VPS 32 computer. The codes are written in 32-bit (half word) FORTRAN, which provides an approximate factor of two decreasing in computational time and doubles the memory size compared to the 54-bit word size.

Abolhassani, J. S.↗
NASA NTRS1985

Numerical solutions of Navier-Stokes equations for a Butler wing

The flow field is simulated on the surface of a given delta wing (Butler wing) at zero incident in a uniform stream. The simulation is done by integrating a set of flow field equations. This set of equations governs the unsteady, viscous, compressible, heat conducting flow of an ideal gas. The equations are written in curvilinear coordinates so that the wing surface is represented accurately. These equations are solved by the finite difference method, and results obtained for high-speed freestream conditions are compared with theoretical and experimental results. In this study, the Navier-Stokes equations are solved numerically. These equations are unsteady, compressible, viscous, and three-dimensional without neglecting any terms. The time dependency of the governing equations allows the solution to progress naturally for an arbitrary initial initial guess to an asymptotic steady state, if one exists. The equations are transformed from physical coordinates to the computational coordinates, allowing the solution of the governing equations in a rectangular parallel-piped domain. The equations are solved by the MacCormack time-split technique which is vectorized and programmed to run on the CDC VPS 32 computer.

Abolhassani, J. S.↗
DOE OSTI2020

Materials Data on Na3Zr2Si2PO12 by Materials Project

Na3Zr2Si2PO12 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.54–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.69 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.73 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.63 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.84 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.66 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.73 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.78 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.76 Å. In the tenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.83 Å. In the eleventh Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.73 Å. In the twelfth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.73 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.23 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.22 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.20 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.25 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.18 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.00–2.25 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.28 Å. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.28 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–44°. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–39°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. All Si–O bond lengths are 1.64 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–44°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–39°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–45°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–42°. 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 four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr4+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr4+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Zr4+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the forty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the forty-fourth O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Ca4(SiO3)6 by Materials Project

Na5Ca4(SiO3)6 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.75 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.68 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.92 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.52–2.89 Å. In the fifth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.52–3.02 Å. There are four inequivalent Ca sites. In the first 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 2.29–2.80 Å. In the second Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ca–O bond distances ranging from 2.30–2.63 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.75 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one CaO7 hexagonal pyramid, corners with six SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.31–2.47 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 45°. 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 a cornercorner with one CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four Ca and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Na and two Si atoms. In the third O site, O is bonded in a 1-coordinate geometry to two Na, two Ca, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a 5-coordinate geometry to four Na and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Ca, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Ca, and two Si atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to three Na and two Si atoms. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, two Ca, and one Si atom. In the tenth O site, O is bonded in a 5-coordinate geometry to two Na, two Ca, and one Si atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Na and two Si atoms. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Na, two Ca, and one Si atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Na, one Ca, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and two Si atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Na, one Ca, and one Si atom. In the sixteenth O site, O is bonded in a 5-coordinate geometry to three Na, one Ca, and one Si atom. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the eighteenth O site, O is bonded in a distorted linear geometry to two Na, one Ca, and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V3(BO5)2 by Materials Project

Li3V3(BO5)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–68°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Li–O bond distances ranging from 2.02–2.43 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–70°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. There are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of V–O bond distances ranging from 1.81–2.10 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are a spread of V–O bond distances ranging from 1.71–2.07 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of V–O bond distances ranging from 1.98–2.15 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of V–O bond distances ranging from 1.74–2.13 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.75–2.16 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–70°. There are a spread of V–O bond distances ranging from 1.95–2.17 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.31–1.44 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two V+3.67+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three V+3.67+ atoms to form distorted OLi2V3 square pyramids that share edges with two equivalent OLi2V3 square pyramids and edges with two equivalent OLiV2B trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three V+3.67+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the ninth O2- site, O2- is bonded to four Li1+ and one V+3.67+ atom to form distorted OLi4V square pyramids that share corners with two equivalent OLi4V square pyramids, a cornercorner with one OLi3V trigonal pyramid, and edges with three OLi4V square pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+ and one V+3.67+ atom to form distorted OLi3V trigonal pyramids that share a cornercorner with one OLi4V square pyramid and corners with two equivalent OLi3V trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Li1+ and one V+3.67+ atom to form a mixture of distorted edge and corner-sharing OLi4V square pyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, two equivalent V+3.67+, and one B3+ atom to form distorted OLiV2B trigonal pyramids that share corners with two equivalent OLiV2B trigonal pyramids and edges with two equivalent OLi2V3 square pyramids. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one V+3.67+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two V+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg3(SiO3)4 by Materials Project

KMg3(SiO3)4 crystallizes in the trigonal P3_112 space group. The structure is three-dimensional. K is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.68–3.03 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3(Cr5Se8)4 by Materials Project

Rb3(Cr5Se8)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–3.89 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–3.77 Å. There are ten inequivalent Cr+3.05+ sites. In the first Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.47–2.67 Å. In the second Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.46–2.66 Å. In the third Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.47–2.67 Å. In the fourth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In the fifth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–Se bond distances ranging from 2.52–2.55 Å. In the sixth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are five shorter (2.53 Å) and one longer (2.55 Å) Cr–Se bond lengths. In the seventh Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.48–2.66 Å. In the eighth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.49–2.65 Å. In the ninth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In the tenth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.48–2.65 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+ and three Cr+3.05+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Rb1+ and three Cr+3.05+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two Rb1+ and three Cr+3.05+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+ and three Cr+3.05+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Cr+3.05+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+ and three Cr+3.05+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+ and three Cr+3.05+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Cr+3.05+ atoms. In the ninth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+3.05+ atoms. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Cr+3.05+ atoms. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Cr+3.05+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Cr+3.05+ atoms. In the thirteenth Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fourteenth Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fifteenth Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the sixteenth Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗