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DOE OSTI2020

Materials Data on KC60 by Materials Project

KC60 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two KC60 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 4-coordinate geometry to four equivalent C+0.02- atoms. All K–C bond lengths are 3.50 Å. There are sixteen inequivalent C+0.02- sites. In the first C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There are a spread of C–C bond distances ranging from 1.40–1.45 Å. In the second C+0.02- site, C+0.02- is bonded to four C+0.02- atoms to form edge-sharing CC4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.60 Å) C–C bond length. In the third C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the fourth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. Both C–C bond lengths are 1.45 Å. In the fifth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There are a spread of C–C bond distances ranging from 1.41–1.45 Å. In the sixth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. Both C–C bond lengths are 1.45 Å. In the seventh C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There is one shorter (1.39 Å) and one longer (1.43 Å) C–C bond length. In the eighth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There is one shorter (1.41 Å) and one longer (1.44 Å) C–C bond length. In the ninth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There is one shorter (1.41 Å) and two longer (1.45 Å) C–C bond length. In the tenth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. The C–C bond length is 1.47 Å. In the eleventh C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. In the twelfth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. The C–C bond length is 1.45 Å. In the thirteenth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to one K1+ and three C+0.02- atoms. The C–C bond length is 1.39 Å. In the fourteenth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. In the fifteenth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. In the sixteenth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. The C–C bond length is 1.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5(Mo3S4)12 by Materials Project

Ho5(Mo3S4)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.01 Å. In the second Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.01 Å. In the third Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.00 Å. There are eighteen inequivalent Mo sites. In the first Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the second Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. In the third Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the fourth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the fifth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the sixth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the seventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the eighth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the ninth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the tenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.59 Å. In the eleventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the twelfth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. In the thirteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the fourteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the fifteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the sixteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.60 Å. In the seventeenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the eighteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.57 Å. There are twenty-four inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the second S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the third S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the fourth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the fifth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the sixth S site, S is bonded in a 3-coordinate geometry to three Mo atoms. In the seventh S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the eighth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the ninth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the tenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the eleventh S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twelfth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the thirteenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the fourteenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the fifteenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the sixteenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the seventeenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the eighteenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the nineteenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the twentieth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-first S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-second S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-third S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-fourth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6O7F5 by Materials Project

Mn6O7F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+3.17+ sites. In the first Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Mn–O bond distances ranging from 1.91–2.07 Å. There are one shorter (1.97 Å) and one longer (2.21 Å) Mn–F bond lengths. In the second Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. There are two shorter (2.09 Å) and one longer (2.12 Å) Mn–F bond lengths. In the third Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. There are one shorter (1.99 Å) and one longer (2.21 Å) Mn–F bond lengths. In the fourth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.15 Å. In the fifth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.13 Å. In the sixth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.14 Å. In the seventh Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Mn–O bond distances ranging from 1.96–2.04 Å. There are one shorter (2.12 Å) and one longer (2.15 Å) Mn–F bond lengths. In the eighth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.15 Å. In the ninth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. There are one shorter (2.11 Å) and one longer (2.14 Å) Mn–F bond lengths. In the tenth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. There are one shorter (1.98 Å) and one longer (2.06 Å) Mn–F bond lengths. In the eleventh Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. There are one shorter (1.98 Å) and one longer (2.05 Å) Mn–F bond lengths. In the twelfth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. There are a spread of Mn–F bond distances ranging from 2.00–2.14 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Al6Si3(HO12)2 by Materials Project

Ca6Al6Si3(HO12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.56 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.55 Å. In the third Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.59 Å. In the fourth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. In the fifth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.62 Å. In the sixth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.64 Å. In the seventh Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to one H and six O atoms. The Ca–H bond length is 2.61 Å. There are a spread of Ca–O bond distances ranging from 2.25–2.52 Å. In the ninth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. In the tenth 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 2.26–2.50 Å. In the eleventh Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.53 Å. In the twelfth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.59 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–69°. There is two shorter (1.75 Å) and two longer (1.80 Å) Al–O bond length. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. There is one shorter (1.76 Å) and three longer (1.77 Å) Al–O bond length. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–73°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–74°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–72°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–74°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Al–O bond distances ranging from 1.74–1.81 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 corners with four CaO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one Ca and one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Ca and one H atom. In the twelfth O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three Ca and one H atom. In the fifteenth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the seventeenth O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the twenty-first O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted single-bo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAg2(B5O8)3 by Materials Project

CsAg2(B5O8)3 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.58 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.87 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.44 Å. There are sixteen inequivalent B3+ sites. In the first 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 1.36–1.39 Å. 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 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. All B–O bond lengths are 1.49 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 1.35–1.40 Å. In the fifth 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 1.35–1.41 Å. In the sixth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the seventh 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 1.36–1.40 Å. In the eighth 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 1.36–1.39 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the tenth 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 1.37–1.39 Å. In the eleventh 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 1.36–1.39 Å. In the twelfth 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 1.36–1.39 Å. In the thirteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.40 Å) B–O bond length. In the fourteenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the fifteenth 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 1.35–1.40 Å. In the sixteenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ag1+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH18C4N10(ClO)2 by Materials Project

(CuH14(C2N5)2)2(H2O)2(H2OCl)2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules; two hydrochloric acid, monohydrate molecules; two water molecules; and two CuH14(C2N5)2 clusters. In each CuH14(C2N5)2 cluster, Cu2+ is bonded in a square co-planar geometry to four N3- atoms. There is one shorter (1.95 Å) and three longer (1.96 Å) Cu–N bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.31–1.38 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.31–1.37 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.31–1.38 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.31–1.37 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.04 Å. In the ninth N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the tenth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTiO4 by Materials Project

ZrTiO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with eight TiO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Zr–O bond distances ranging from 2.05–2.31 Å. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.31 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four TiO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Zr–O bond distances ranging from 2.06–2.22 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Zr–O bond distances ranging from 2.04–2.23 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with six TiO6 octahedra, and edges with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.27 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Ti–O bond distances ranging from 1.89–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four ZrO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Ti–O bond distances ranging from 1.88–2.16 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four ZrO6 octahedra, corners with four equivalent TiO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ti–O bond distances ranging from 1.86–2.25 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3NO3 by Materials Project

Ga3NO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. There are a spread of Ga–O bond distances ranging from 1.88–1.93 Å. In the second Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. Both Ga–N bond lengths are 1.87 Å. There is one shorter (1.92 Å) and one longer (1.96 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.86 Å. There are a spread of Ga–O bond distances ranging from 1.90–1.95 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.90 Å. In the sixth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.85 Å. There are a spread of Ga–O bond distances ranging from 1.87–1.95 Å. In the seventh Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. Both Ga–N bond lengths are 1.87 Å. There is one shorter (1.91 Å) and one longer (1.95 Å) Ga–O bond length. In the eighth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.82 Å. There is two shorter (1.90 Å) and one longer (1.95 Å) Ga–O bond length. In the ninth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.91 Å. In the tenth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.83 Å. There are a spread of Ga–O bond distances ranging from 1.89–1.92 Å. In the eleventh Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.86 Å. There are a spread of Ga–O bond distances ranging from 1.90–1.92 Å. In the twelfth Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. There is one shorter (1.85 Å) and one longer (1.87 Å) Ga–N bond length. There is one shorter (1.95 Å) and one longer (1.96 Å) Ga–O bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe8(BO3)8 by Materials Project

LiFe8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.29 Å. There are eight inequivalent Fe+2.88+ sites. In the first Fe+2.88+ site, Fe+2.88+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.11 Å. In the second Fe+2.88+ site, Fe+2.88+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.03 Å. In the third Fe+2.88+ site, Fe+2.88+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.13 Å. In the fourth Fe+2.88+ site, Fe+2.88+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.85–2.13 Å. In the fifth Fe+2.88+ site, Fe+2.88+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.13 Å. In the sixth Fe+2.88+ site, Fe+2.88+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.12 Å. In the seventh Fe+2.88+ site, Fe+2.88+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.30 Å. In the eighth Fe+2.88+ site, Fe+2.88+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.08 Å. There are eight inequivalent B3+ sites. In the first 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 1.34–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. 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 1.34–1.41 Å. In the fifth 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 1.36–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the seventh 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 1.35–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.88+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.88+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.88+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.88+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.88+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.88+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.88+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.88+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.88+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.88+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.88+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.88+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.88+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.88+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.88+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.88+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.88+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.88+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6O7F5 by Materials Project

Mn6O7F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+3.17+ sites. In the first Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. There are a spread of Mn–F bond distances ranging from 2.03–2.12 Å. In the second Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. There are one shorter (2.01 Å) and one longer (2.22 Å) Mn–F bond lengths. In the third Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.14 Å. In the fourth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There is two shorter (1.93 Å) and one longer (2.01 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.00–2.25 Å. In the fifth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Mn–O bond distances ranging from 1.95–2.06 Å. There are one shorter (2.11 Å) and one longer (2.20 Å) Mn–F bond lengths. In the sixth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There is one shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.01–2.19 Å. In the seventh Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.17 Å. In the eighth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. There are one shorter (2.08 Å) and one longer (2.20 Å) Mn–F bond lengths. In the ninth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. There are one shorter (1.99 Å) and one longer (2.04 Å) Mn–F bond lengths. In the tenth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. There are one shorter (2.08 Å) and one longer (2.15 Å) Mn–F bond lengths. In the eleventh Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. There are one shorter (2.09 Å) and one longer (2.11 Å) Mn–F bond lengths. In the twelfth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–O bond distances ranging from 1.89–1.92 Å. There are two shorter (2.05 Å) and one longer (2.10 Å) Mn–F bond lengths. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.17+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4O5F3 by Materials Project

Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Fe–O bond distances ranging from 1.96–1.99 Å. There are one shorter (2.14 Å) and one longer (2.22 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There is two shorter (1.97 Å) and two longer (1.99 Å) Fe–O bond length. There are one shorter (2.07 Å) and one longer (2.08 Å) Fe–F bond lengths. In the third Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–O bond distances ranging from 1.96–2.02 Å. There are one shorter (2.15 Å) and one longer (2.17 Å) Fe–F bond lengths. In the fourth Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Fe–O bond distances ranging from 1.89–1.93 Å. There are one shorter (2.11 Å) and one longer (2.15 Å) Fe–F bond lengths. In the fifth Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There is three shorter (1.96 Å) and one longer (2.00 Å) Fe–O bond length. There are one shorter (2.05 Å) and one longer (2.06 Å) Fe–F bond lengths. In the sixth Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Fe–O bond distances ranging from 1.93–2.01 Å. There are one shorter (2.11 Å) and one longer (2.18 Å) Fe–F bond lengths. In the seventh Fe site, Fe is bonded to three O and three F atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There is one shorter (1.91 Å) and two longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.07–2.16 Å. In the eighth Fe site, Fe is bonded to three O and three F atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.12 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are six inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe8(BO3)8 by Materials Project

Li3Fe8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 1.94–2.64 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.14 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.76 Å. There are eight inequivalent Fe+2.62+ sites. In the first Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.06 Å. In the second Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.95–2.19 Å. In the third Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.16 Å. In the fourth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.07 Å. In the fifth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.21 Å. In the sixth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.23 Å. In the seventh Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.23 Å. In the eighth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.08 Å. There are eight inequivalent B3+ sites. In the first 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 1.36–1.41 Å. 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 1.35–1.42 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 1.35–1.43 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 1.37–1.42 Å. In the fifth 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 1.36–1.40 Å. In the sixth 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. In the seventh 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 1.36–1.40 Å. In the eighth 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 1.35–1.42 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.62+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2B8O13 by Materials Project

Na2B8O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.92 Å. In the third 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 2.32–2.77 Å. In the fourth 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 2.23–2.46 Å. There are sixteen inequivalent B3+ sites. In the first 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 1.36–1.40 Å. 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 1.36–1.40 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 1.35–1.40 Å. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. In the seventh 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 1.36–1.41 Å. In the eighth 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 1.35–1.40 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the tenth 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 1.36–1.40 Å. In the eleventh 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 1.35–1.40 Å. In the twelfth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. All B–O bond lengths are 1.48 Å. In the thirteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the fourteenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fifteenth 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 1.36–1.41 Å. In the sixteenth 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 1.36–1.42 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Co2C4SO16 by Materials Project

Li4Co2C4SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–84°. There are a spread of Li–O bond distances ranging from 2.18–2.29 Å. In the second 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 2.03–2.39 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three LiO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Li–O bond distances ranging from 2.10–2.42 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with five LiO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–82°. There are a spread of Li–O bond distances ranging from 2.14–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three LiO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 79–84°. There are a spread of Li–O bond distances ranging from 2.07–2.36 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–79°. There are a spread of Li–O bond distances ranging from 2.16–2.30 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three LiO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 2.10–2.46 Å. In the eighth 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 2.04–2.32 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with three LiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two LiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–1.95 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with three LiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.95 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with four LiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. There are eight inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with five LiO6 octahedra. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share an edgeedge with one LiO6 octahedra. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the seventh O2- site, O2- is bonded to three Li1+ and one S6+ atom to form distorted edge-sharing OLi3S trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Co3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded to three Li1+ and one S6+ atom to form distorted edge-sharing OLi3S trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co3+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co3+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in an L-shaped geometry to one Li1+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in an L-shaped geometry to one Li1+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co3+, and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co3+, and one C4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co3+, and one C4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8NbFe7(PO4)12 by Materials Project

Li8NbFe7(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There is one shorter (1.95 Å) and three longer (2.00 Å) Li–O bond length. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the fourth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the sixth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There is one shorter (1.95 Å) and three longer (2.00 Å) Li–O bond length. In the eighth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.94–2.06 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.11 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–38°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–35°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three FeO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–43°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–40°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 8–46°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–43°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighth O site, O is bonded in a linear geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the seventeenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-seventh O site, O is bonded in a distorted T-shaped geometry to one Li, one Nb, and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the thirty-second O site, O is bonded in a linear geometry to one Nb and one P atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Nb, and one P atom. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Nb, and one P atom. In the thirty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the forty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-second O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-third O site, O is bonded in a distorted trigonal planar geometry to one Li, one Nb, and one P atom. In the forty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the forty-fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the forty-sixth O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3NO3 by Materials Project

Ga3NO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. There are a spread of Ga–O bond distances ranging from 1.90–1.93 Å. In the third Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.81 Å. There is two shorter (1.90 Å) and one longer (1.95 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.83 Å. There are a spread of Ga–O bond distances ranging from 1.89–1.93 Å. In the fifth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. There are a spread of Ga–O bond distances ranging from 1.89–1.94 Å. In the sixth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.85 Å. There are a spread of Ga–O bond distances ranging from 1.89–1.94 Å. In the seventh Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.85 Å. There are a spread of Ga–O bond distances ranging from 1.89–1.93 Å. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the ninth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. There are a spread of Ga–O bond distances ranging from 1.89–1.94 Å. In the tenth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.85 Å. There are a spread of Ga–O bond distances ranging from 1.90–1.95 Å. In the eleventh Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. There is one shorter (1.86 Å) and one longer (1.87 Å) Ga–N bond length. There is one shorter (1.94 Å) and one longer (1.96 Å) Ga–O bond length. In the twelfth Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. Both Ga–N bond lengths are 1.87 Å. There is one shorter (1.91 Å) and one longer (1.92 Å) Ga–O bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3NO3 by Materials Project

Ga3NO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.90 Å. In the second Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.85 Å. There are a spread of Ga–O bond distances ranging from 1.89–1.93 Å. In the third Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.81 Å. There is one shorter (1.89 Å) and two longer (1.92 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.83 Å. There are a spread of Ga–O bond distances ranging from 1.89–1.97 Å. In the fifth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. There is one shorter (1.89 Å) and two longer (1.93 Å) Ga–O bond length. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.92 Å. In the eighth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. There is one shorter (1.89 Å) and two longer (1.92 Å) Ga–O bond length. In the ninth Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. There is one shorter (1.85 Å) and one longer (1.86 Å) Ga–N bond length. There is one shorter (1.94 Å) and one longer (1.97 Å) Ga–O bond length. In the tenth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. There are a spread of Ga–O bond distances ranging from 1.89–1.96 Å. In the eleventh Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. Both Ga–N bond lengths are 1.86 Å. There is one shorter (1.93 Å) and one longer (1.97 Å) Ga–O bond length. In the twelfth Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. Both Ga–N bond lengths are 1.87 Å. Both Ga–O bond lengths are 1.92 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6O7F5 by Materials Project

Mn6O7F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+3.17+ sites. In the first Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. There are two shorter (2.11 Å) and one longer (2.14 Å) Mn–F bond lengths. In the second Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.13 Å. In the third Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form distorted MnO4F2 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Mn–O bond distances ranging from 1.91–2.07 Å. There are one shorter (1.96 Å) and one longer (2.25 Å) Mn–F bond lengths. In the fourth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Mn–O bond distances ranging from 1.90–2.06 Å. There are one shorter (2.01 Å) and one longer (2.21 Å) Mn–F bond lengths. In the fifth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Mn–O bond distances ranging from 1.93–2.05 Å. There are one shorter (2.08 Å) and one longer (2.19 Å) Mn–F bond lengths. In the sixth Mn+3.17+ site, Mn+3.17+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. Both Mn–O bond lengths are 1.96 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.14 Å. In the seventh Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. There are one shorter (1.98 Å) and one longer (2.04 Å) Mn–F bond lengths. In the eighth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There is one shorter (1.94 Å) and two longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.07–2.15 Å. In the ninth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. There are one shorter (2.10 Å) and one longer (2.13 Å) Mn–F bond lengths. In the tenth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. There are one shorter (2.00 Å) and one longer (2.06 Å) Mn–F bond lengths. In the eleventh Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. There are a spread of Mn–F bond distances ranging from 1.99–2.15 Å. In the twelfth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. There are one shorter (2.05 Å) and one longer (2.08 Å) Mn–F bond lengths. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.17+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms.

36 MATERIALS SCIENCE↗