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DOE OSTI2019

Materials Data on Na3Mg4ScSi8(O11F)2 by Materials Project

Na3Mg4ScSi8(O11F)2 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.03 Å. In the second 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 2.38–2.63 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.97 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form MgO4F2 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and edges with five MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.11 Å. There are one shorter (2.04 Å) and one longer (2.05 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form MgO4F2 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent ScO6 octahedra, and edges with three MgO4F2 octahedra. There are two shorter (2.08 Å) and two longer (2.10 Å) Mg–O bond lengths. There are one shorter (2.05 Å) and one longer (2.07 Å) Mg–F bond lengths. In the third Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form MgO4F2 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.10 Å. There are one shorter (2.10 Å) and one longer (2.12 Å) Mg–F bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.29 Å. Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO4F2 octahedra. There are a spread of Sc–O bond distances ranging from 2.00–2.29 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two MgO4F2 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two MgO4F2 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two MgO4F2 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two MgO4F2 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two MgO4F2 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two MgO4F2 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Si–O bond distances ranging from 1.58–1.69 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mg2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one Sc3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Sc3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Mg2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one Sc3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Sc3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Mg2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sc3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mg2+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAlSi3Ni3(HO6)2 by Materials Project

KNi3AlSi3(HO6)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one KNi3AlSi3(HO6)2 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 6-coordinate geometry to three O2- atoms. There are two shorter (2.72 Å) and one longer (2.73 Å) K–O bond lengths. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.16 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.03–2.13 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.03–2.16 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three NiO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–61°. All Al–O bond lengths are 1.76 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three NiO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.64 Å) and one longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three NiO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three NiO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ni2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ni2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ni2+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CaMg5Si8(O11F)2 by Materials Project

Na2CaMg5Si8O22F2 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–3.05 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.00 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.94 Å. There are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form MgO4F2 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.09 Å. There are one shorter (2.06 Å) and one longer (2.08 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form MgO4F2 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.08 Å. There are one shorter (2.11 Å) and one longer (2.13 Å) Mg–F bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.20 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.28 Å. In the fifth Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form MgO4F2 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.10 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) Mg–F bond lengths. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Mg2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Mg2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mg2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mg2+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4Cd3(PO4)6 by Materials Project

Cd3V4(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.13 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.13 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.17 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.14 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.31–2.37 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.39 Å. In the third Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.38 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V3+, one Cd2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Cd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Cd2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Cd2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Cd2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Cd2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Cd2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Cd2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Sr18Fe6Ru3O34 by Materials Project

Sr18Ru3Fe6O34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.86 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.91 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, edges with three SrO7 pentagonal bipyramids, and edges with four FeO5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sr–O bond distances ranging from 2.37–2.70 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.86 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.85 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.87 Å. In the seventh Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one FeO5 square pyramid, edges with five SrO7 pentagonal bipyramids, and edges with four FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.46–2.68 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.89 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.85 Å. There are two inequivalent Ru+4.67+ sites. In the first Ru+4.67+ site, Ru+4.67+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ru–O bond distances ranging from 1.94–2.05 Å. In the second Ru+4.67+ site, Ru+4.67+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with two FeO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ru–O bond distances ranging from 1.96–2.05 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one RuO6 octahedra, corners with three equivalent FeO6 octahedra, and a cornercorner with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share a cornercorner with one RuO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, corners with two equivalent FeO5 square pyramids, and edges with four SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.92–2.01 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share a cornercorner with one RuO6 octahedra, corners with two equivalent FeO5 square pyramids, and edges with four SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Fe–O bond distances ranging from 1.92–2.08 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Ru+4.67+ atom to form distorted OSr5Ru octahedra that share corners with sixteen OSr4Fe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr4Fe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the third O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with thirteen OSr4Fe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 4–56°. In the fourth O2- site, O2- is bonded to four Sr2+, one Ru+4.67+, and one Fe3+ atom to form distorted OSr4FeRu octahedra that share corners with thirteen OSr5Fe octahedra, edges with two equivalent OSr4FeRu octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the fifth O2- site, O2- is bonded to four Sr2+, one Ru+4.67+, and one Fe3+ atom to form distorted OSr4FeRu octahedra that share corners with thirteen OSr5Fe octahedra, edges with two equivalent OSr4FeRu octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with thirteen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and a faceface with one OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the seventh O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with thirteen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and a faceface with one OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Ru+4.67+ atom to form distorted OSr5Ru octahedra that share corners with thirteen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the ninth O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with two OSr4Fe2 octahedra, and faces with eight OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the tenth O2- site, O2- is bonded to four Sr2+ and two equivalent Ru+4.67+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with eight OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the eleventh O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with nine OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and a faceface with one OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 3–56°. In the twelfth O2- site, O2- is bonded to five Sr2+ and one Ru+4.67+ atom to form distorted OSr5Ru octahedra that share corners with twelve OSr5Ru octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the thirteenth O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with twelve OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and a faceface with one OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 3–54°. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms. In the fifteenth O2- site, O2- is bonded to four Sr2+ and two equivalent Ru+4.67+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr5Fe octahedra and faces with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms. In the seventeenth O2- site, O2- is bonded to four Sr2+, one Ru+4.67+, and one Fe3+ atom to form distorted OSr4FeRu octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr4FeRu octahedra, and faces with eight OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the eighteenth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with eight OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3BH2O5F by Materials Project

Mg3BH2O5F crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four MgO5F octahedra and edges with four MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are one shorter (2.05 Å) and three longer (2.13 Å) Mg–O bond lengths. Both Mg–F bond lengths are 2.07 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four MgO5F octahedra and edges with four MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Mg–O bond distances ranging from 2.00–2.14 Å. Both Mg–F bond lengths are 2.07 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- and one F1- atom to form MgO5F octahedra that share corners with four MgO4F2 octahedra and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. The Mg–F bond length is 2.02 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra and edges with four MgO4F2 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 2.04–2.16 Å. In the sixth Mg2+ site, Mg2+ is bonded to five O2- and one F1- atom to form MgO5F octahedra that share corners with four MgO6 octahedra and edges with four MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Mg–O bond distances ranging from 2.09–2.14 Å. The Mg–F bond length is 2.03 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on LaEr4Se7 by Materials Project

Er4LaSe7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share a cornercorner with one ErSe6 octahedra, corners with two equivalent LaSe6 octahedra, corners with six ErSe7 pentagonal bipyramids, edges with two equivalent ErSe6 octahedra, edges with three equivalent LaSe6 octahedra, and an edgeedge with one ErSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–57°. There are a spread of Er–Se bond distances ranging from 2.75–3.00 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share a cornercorner with one ErSe6 octahedra, a cornercorner with one LaSe6 octahedra, corners with four ErSe7 pentagonal bipyramids, edges with two equivalent ErSe6 octahedra, and edges with six ErSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Er–Se bond distances ranging from 2.78–2.89 Å. In the third Er3+ site, Er3+ is bonded to seven Se2- atoms to form distorted ErSe7 pentagonal bipyramids that share corners with four ErSe6 octahedra, corners with four equivalent LaSe6 octahedra, an edgeedge with one LaSe6 octahedra, edges with three equivalent ErSe6 octahedra, edges with two equivalent ErSe7 pentagonal bipyramids, and faces with two equivalent ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–64°. There are a spread of Er–Se bond distances ranging from 2.84–3.07 Å. In the fourth Er3+ site, Er3+ is bonded to seven Se2- atoms to form distorted ErSe7 pentagonal bipyramids that share corners with two equivalent LaSe6 octahedra, corners with six ErSe6 octahedra, edges with four ErSe6 octahedra, edges with two equivalent ErSe7 pentagonal bipyramids, and faces with two equivalent ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–69°. There are a spread of Er–Se bond distances ranging from 2.87–3.07 Å. La2+ is bonded to six Se2- atoms to form LaSe6 octahedra that share corners with three ErSe6 octahedra, corners with six ErSe7 pentagonal bipyramids, edges with two equivalent LaSe6 octahedra, edges with three equivalent ErSe6 octahedra, and an edgeedge with one ErSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–57°. There are a spread of La–Se bond distances ranging from 2.91–3.08 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Er3+ and one La2+ atom to form distorted SeLaEr3 tetrahedra that share corners with three SeLaEr3 tetrahedra, corners with nine SeEr5 trigonal bipyramids, and edges with four SeEr5 trigonal bipyramids. In the second Se2- site, Se2- is bonded to four Er3+ atoms to form distorted SeEr4 tetrahedra that share corners with three SeLaEr3 tetrahedra, corners with nine SeEr5 trigonal bipyramids, and edges with four SeEr5 trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Er3+ atoms to form distorted SeEr5 trigonal bipyramids that share corners with four equivalent SeLaEr3 tetrahedra, corners with six SeEr5 trigonal bipyramids, edges with three SeLaEr3 tetrahedra, and edges with six SeEr5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Er3+ atoms to form distorted SeEr5 trigonal bipyramids that share corners with four equivalent SeEr4 tetrahedra, corners with six SeEr5 trigonal bipyramids, edges with three SeLaEr3 tetrahedra, and edges with six SeEr5 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to four Er3+ and one La2+ atom to form distorted SeLaEr4 trigonal bipyramids that share corners with five SeLaEr3 tetrahedra, corners with four SeEr5 trigonal bipyramids, an edgeedge with one SeEr4 tetrahedra, and edges with five SeEr5 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to three Er3+ and two equivalent La2+ atoms to form distorted SeLa2Er3 trigonal bipyramids that share corners with five SeLaEr3 tetrahedra, corners with four SeEr5 trigonal bipyramids, an edgeedge with one SeLaEr3 tetrahedra, and edges with five SeEr5 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Er3+ and two equivalent La2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaCaMg5Si8(O11F)2 by Materials Project

KNaCaMg5Si8O22F2 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.32 Å. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.91 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.86 Å. There are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form MgO4F2 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO4F2 octahedra. There are two shorter (2.03 Å) and two longer (2.08 Å) Mg–O bond lengths. There are one shorter (2.11 Å) and one longer (2.12 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form MgO4F2 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO4F2 octahedra. All Mg–O bond lengths are 2.08 Å. There are one shorter (2.07 Å) and one longer (2.08 Å) Mg–F bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.24 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. In the fifth Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form MgO4F2 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.09 Å. Both Mg–F bond lengths are 2.03 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Na1+, and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Na1+, and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mg2+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mg2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Si4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CaMn25FeSi4SbO44 by Materials Project

CaMn25FeSi4SbO44 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.42 Å. There are seventeen inequivalent Mn+2.48+ sites. In the first Mn+2.48+ site, Mn+2.48+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two SiO4 tetrahedra, and edges with four MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Mn–O bond distances ranging from 1.91–2.46 Å. In the second Mn+2.48+ site, Mn+2.48+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two SiO4 tetrahedra, and edges with four MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Mn–O bond distances ranging from 1.91–2.48 Å. In the third Mn+2.48+ site, Mn+2.48+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two SiO4 tetrahedra, and edges with four MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Mn–O bond distances ranging from 1.92–2.48 Å. In the fourth Mn+2.48+ site, Mn+2.48+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two SiO4 tetrahedra, and edges with four MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Mn–O bond distances ranging from 1.92–2.48 Å. In the fifth Mn+2.48+ site, Mn+2.48+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, an edgeedge with one FeO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.21–2.36 Å. In the sixth Mn+2.48+ site, Mn+2.48+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, an edgeedge with one FeO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.20–2.35 Å. In the seventh Mn+2.48+ site, Mn+2.48+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.22–2.27 Å. In the eighth Mn+2.48+ site, Mn+2.48+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four MnO6 octahedra. There are two shorter (2.21 Å) and four longer (2.28 Å) Mn–O bond lengths. In the ninth Mn+2.48+ site, Mn+2.48+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.20–2.37 Å. In the tenth Mn+2.48+ site, Mn+2.48+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two MnO6 octahedra, corners with two SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Mn–O bond distances ranging from 1.99–2.22 Å. In the eleventh Mn+2.48+ site, Mn+2.48+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two MnO6 octahedra, corners with two SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. In the twelfth Mn+2.48+ site, Mn+2.48+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. In the thirteenth Mn+2.48+ site, Mn+2.48+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Mn–O bond distances ranging from 2.01–2.20 Å. In the fourteenth Mn+2.48+ site, Mn+2.48+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two MnO6 octahedra, corners with two SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. In the fifteenth Mn+2.48+ site, Mn+2.48+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two MnO6 octahedra, corners with two SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Mn–O bond distances ranging from 2.00–2.21 Å. In the sixteenth Mn+2.48+ site, Mn+2.48+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Mn–O bond distances ranging from 2.02–2.20 Å. In the seventeenth Mn+2.48+ site, Mn+2.48+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO5 trigonal bipyramids and edges with six MnO6 octahedra. There are four shorter (2.14 Å) and two longer (2.15 Å) Fe–O bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–63°. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–63°. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–63°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–63°. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six MnO5 trigonal bipyramids and edges with six MnO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.05–2.07 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn+2.48+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OMn3Fe tetrahedra. In the second O2- site, O2- is bonded to three Mn+2.48+ and one Sb5+ atom to form distorted OMn3Sb tetrahedra that share corners with ten OMn3Sb tetrahedra, a cornercorner with one OCaMn3 trigonal pyramid, and edges with three OMn3Sb tetrahedra. In the third O2- site, O2- is bonded to three Mn+2.48+ and one Sb5+ atom to form distorted OMn3Sb tetrahedra that share corners with ten OMn3Fe tetrahedra, a cornercorner with one OCaMn3 trigonal pyramid, and edges with three OMn3Si tetrahedra. In the fourth O2- site, O2- is bonded to three Mn+2.48+ and one Fe3+ atom to form distorted OMn3Fe tetrahedra that share corners with eleven OMn3Fe tetrahedra and edges with three OMn3Si tetrahedra. In the fifth O2- site, O2- is bonded to three Mn+2.48+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OMn3Sb tetrahedra. In the sixth O2- site, O2- is bonded to three Mn+2.48+ and one Fe3+ atom to form distorted OMn3Fe tetrahedra that share corners with ten OMn3Fe tetrahedra, a cornercorner with one OCaMn3 trigonal pyramid, and edges with three OMn3Fe tetrahedra. In the seventh O2- site, O2- is bonded to three Mn+2.48+ and one Fe3+ atom to form distorted OMn3Fe tetrahedra that share corners with nine OMn3Sb tetrahedra, corners with two OCaMn3 trigonal pyramids, and edges with three OMn3Fe tetrahedra. In the eighth O2- site, O2- is bonded to three Mn+2.48+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OMn3Sb tetrahedra. In the ninth O2- site, O2- is bonded to three Mn+2.48+ and one Si4+ atom to form distorted OMn3Si tetrahedra that share corners with nine OMn3Sb tetrahedra and edges with three OMn3Fe tetrahedra. In the tenth O2- site, O2- is bonded to three Mn+2.48+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMn3Si tetrahedra. In the eleventh O2- site, O2- is bonded to three Mn+2.48+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMn3Si tetrahedra. In the twelfth O2- site, O2- is bonded to three Mn+2.48+ and one Si4+ atom to form distorted OMn3Si tetrahedra that share corners with nine OMn3Fe tetrahedra and edges with three OMn3Sb tetrahedra. In the thirteenth O2- site, O2- is bonded to four Mn+2.48+ atoms to form distorted OMn4 tetrahedra that share corners with nine OMn3Fe tetrahedra and edges with three OMn4 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Mn+2.48+ atoms to form distorted OCaMn3 tetrahedra that share corners with eight OMn3Sb tetrahedra, a cornercorner with one OCaMn3 trigonal pyramid, an edgeedge with one OCaMn3 tetrahedra, and edges with two OCaMn3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Ca2+ and three Mn+2.48+ atoms to form distorted OCaMn3 tetrahedra that share corners with seven OMn3Sb tetrahedra, corners with two OCaMn3 trigonal pyramids, edges with two equivalent OCaMn3 tetrahedra, and an edgeedge with one OCaMn3 trigonal pyramid. In the sixteenth O2- site, O2- is bonded to four Mn+2.48+ atoms to form distorted OMn4 tetrahedra that share corners with seven OMn3Fe tetrahedra, corners with two equivalent OCaMn3 trigonal pyramids, and edges with three OMn4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Mn+2.48+ atoms to form distorted OMn4 tetrahedra that

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on NaFe11O17 by Materials Project

NaFe11O17 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.94–3.02 Å. In the second 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 2.96–3.01 Å. There are twenty-two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Fe–O bond distances ranging from 1.82–1.93 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is one shorter (1.82 Å) and three longer (1.93 Å) Fe–O bond length. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is two shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.23 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is one shorter (1.82 Å) and three longer (1.93 Å) Fe–O bond length. In the eighteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Fe–O bond distances ranging from 1.82–1.93 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is one shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. In the twentieth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is two shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. In the twenty-first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the twenty-second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Fe3+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr8Fe3NiS16 by Materials Project

Cr8Fe3NiS16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent NiS4 tetrahedra, and edges with six CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.42 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six FeS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS4 tetrahedra, corners with four FeS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.42 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one NiS4 tetrahedra, corners with five FeS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.42 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Fe–S bond lengths are 2.29 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.27 Å) and three longer (2.28 Å) Fe–S bond lengths. In the third Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are three shorter (2.29 Å) and one longer (2.31 Å) Fe–S bond lengths. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. All Ni–S bond lengths are 2.24 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Fe2+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Ni2+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Fe2+ atom. In the fifth S2- site, S2- is bonded to three equivalent Cr3+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing SCr3Fe trigonal pyramids. In the sixth S2- site, S2- is bonded to three equivalent Cr3+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing SCr3Fe trigonal pyramids. In the seventh S2- site, S2- is bonded to three Cr3+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing SCr3Fe trigonal pyramids. In the eighth S2- site, S2- is bonded to three Cr3+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing SCr3Fe trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Zn4Si3Ge5O28 by Materials Project

Ca8Zn4Ge5Si3O28 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.98 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.92 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.96 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.97 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with two ZnO4 tetrahedra, corners with five GeO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.65 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with three ZnO4 tetrahedra, corners with five GeO4 tetrahedra, and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.59 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two ZnO4 tetrahedra, corners with two SiO4 tetrahedra, corners with four GeO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.65 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two ZnO4 tetrahedra, corners with two SiO4 tetrahedra, corners with four GeO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.65 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Zn–O bond distances ranging from 1.92–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Zn–O bond distances ranging from 1.91–2.01 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Zn–O bond distances ranging from 1.92–2.02 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 trigonal pyramids that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Zn–O bond distances ranging from 1.92–2.01 Å. There are five inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two CaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 57–70°. There is three shorter (1.77 Å) and one longer (1.82 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Ge–O bond distances ranging from 1.76–1.83 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–70°. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 58–70°. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with two ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with two ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form distorted OCa3Ge tetrahedra that share a cornercorner with one OCa2ZnGe tetrahedra and edges with two OCa2ZnSi tetrahedra. In the second O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form distorted OCa3Ge tetrahedra that share a cornercorner with one OCa2ZnSi tetrahedra, an edgeedge with one OCa3Ge tetrahedra, and an edgeedge with one OCa2ZnSi trigonal pyramid. In the third O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form distorted OCa3Ge tetrahedra that share a cornercorner with one OCa2ZnSi tetrahedra and edges with two OCa3Ge tetrahedra. In the fourth O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form distorted OCa3Ge tetrahedra that share a cornercorner with one OCa2ZnSi trigonal pyramid and edges with two OCa3Ge tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ge4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ge4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ge4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded to two Ca2+, one Zn2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OCa2ZnSi trigonal pyramids. In the tenth O2- site, O2- is bonded to two Ca2+, one Zn2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OCa2ZnSi tetrahedra. In the eleventh O2- site, O2- is bonded to two Ca2+, one Zn2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OCa2ZnSi tetrahedra. In the twelfth O2- site, O2- is bonded to two Ca2+, one Zn2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OCa2ZnGe tetrahedra. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one Zn2+, and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one Zn2+, and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zn2+, and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one Zn2+, and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Zn2+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Ge4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Zn2+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Ge4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Ge4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Ge4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Mn3(SnO8)2 by Materials Project

Li4Ti3Mn3(SnO8)2 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four TiO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.07 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four MnO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Mn–O bond distances ranging from 1.96–2.26 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Sn–O bond distances ranging from 2.07–2.20 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Sn–O bond distances ranging from 2.06–2.19 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+2.67+, and one Sn4+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Sn4+ atom to form distorted OLiTi2Sn trigonal pyramids that share corners with five OLiTiMn2 tetrahedra and edges with two equivalent OLiTiMnSn tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Mn+2.67+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn+2.67+ atom to form distorted OLiTi2Mn tetrahedra that share corners with four equivalent OLiTiMnSn tetrahedra and corners with two equivalent OLiTi2Sn trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn+2.67+ atoms to form corner-sharing OLiTiMn2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn+2.67+, and one Sn4+ atom to form distorted OLiTiMnSn tetrahedra that share corners with four OLiTiMn2 tetrahedra, a cornercorner with one OLiTi2Sn trigonal pyramid, an edgeedge with one OLiTiMnSn tetrahedra, and an edgeedge with one OLiTi2Sn trigonal pyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn+2.67+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+2.67+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn+2.67+ atoms to form distorted OLiTiMn2 tetrahedra that share corners with five OLiTiMn2 tetrahedra, a cornercorner with one OLiTi2Sn trigonal pyramid, and an edgeedge with one OLiMn2Sn tetrahedra. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+2.67+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.67+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3H6(SO6)2 by Materials Project

Mn3H6(SO6)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Mn+4.67+ sites. In the first Mn+4.67+ site, Mn+4.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three SO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Mn–O bond distances ranging from 2.17–2.35 Å. In the second Mn+4.67+ site, Mn+4.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Mn–O bond distances ranging from 2.17–2.25 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn+4.67+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+4.67+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+4.67+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+4.67+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+4.67+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+4.67+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+4.67+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+4.67+ and one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe8H10O17 by Materials Project

Fe8H10O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Fe–O bond distances ranging from 1.98–2.25 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.17 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Fe–O bond distances ranging from 1.91–2.22 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Fe–O bond distances ranging from 1.99–2.24 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Fe–O bond distances ranging from 1.94–2.17 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–O bond distances ranging from 1.96–2.21 Å. In the eleventh Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.40 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.95–2.36 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.25 Å. There are twenty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.63 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.51 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventeenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the second O2- site, O2- is bonded to three Fe3+ and one H1+ atom to form distorted corner-sharing OFe3H tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded to three Fe3+ and one H1+ atom to form distorted corner-sharing OFe3H tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to four Fe3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Fe3+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+ and two H1+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to two Fe3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4OF7 by Materials Project

Fe4OF7 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Fe–F bond distances ranging from 2.05–2.15 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Fe–F bond distances ranging from 2.03–2.15 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeF6 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. The Fe–O bond length is 1.84 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.11 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeF6 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Fe–O bond length is 2.07 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.24 Å. In the fifth Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeF6 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. The Fe–O bond length is 2.07 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.24 Å. In the sixth Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. The Fe–O bond length is 2.01 Å. There are a spread of Fe–F bond distances ranging from 2.14–2.19 Å. In the seventh Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.12–2.17 Å. In the eighth Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeF6 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. The Fe–O bond length is 1.84 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.25+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.25+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeHO2 by Materials Project

FeOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.93–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Fe–O bond distances ranging from 1.91–2.20 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.16 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–O bond distances ranging from 1.91–2.09 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Fe–O bond distances ranging from 1.93–2.24 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Fe–O bond distances ranging from 1.94–2.20 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Fe–O bond distances ranging from 1.93–2.20 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–O bond distances ranging from 1.90–2.05 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Fe–O bond distances ranging from 1.91–2.17 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Fe–O bond distances ranging from 1.91–2.48 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Fe–O bond distances ranging from 1.92–2.22 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.91–2.10 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a water-like geometry to one Fe3+ and two H1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrGa3(FeSe4)2 by Materials Project

CrGa3(FeSe4)2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one CrGa3(FeSe4)2 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to four Se2- atoms to form CrSe4 tetrahedra that share corners with three GaSe6 octahedra, corners with two equivalent CrSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cr–Se bond distances ranging from 2.43–2.50 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with three GaSe6 octahedra and corners with six FeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Fe–Se bond distances ranging from 2.37–2.42 Å. In the second Fe2+ site, Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with three GaSe6 octahedra and corners with six FeSe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–Se bond distances ranging from 2.38–2.43 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six Se2- atoms to form GaSe6 octahedra that share a cornercorner with one CrSe4 tetrahedra, corners with two equivalent GaSe4 tetrahedra, corners with three FeSe4 tetrahedra, and edges with six GaSe6 octahedra. There are a spread of Ga–Se bond distances ranging from 2.63–2.67 Å. In the second Ga3+ site, Ga3+ is bonded to six Se2- atoms to form GaSe6 octahedra that share a cornercorner with one GaSe4 tetrahedra, corners with two equivalent CrSe4 tetrahedra, corners with three FeSe4 tetrahedra, and edges with six GaSe6 octahedra. There are a spread of Ga–Se bond distances ranging from 2.63–2.67 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three GaSe6 octahedra, corners with two equivalent GaSe4 tetrahedra, and corners with four equivalent CrSe4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.45 Å) and two longer (2.46 Å) Ga–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two equivalent Cr3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cr3+ and two equivalent Ga3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Fe2+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Fe2+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cr3+ and three Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Fe2+ and three Ga3+ atoms. In the eighth Se2- site, Se2- is bonded to one Fe2+ and three Ga3+ atoms to form distorted corner-sharing SeGa3Fe trigonal pyramids.

36 MATERIALS SCIENCE↗