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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

The light curve of SN 1987A revisited: constraining production masses of radioactive nuclides

We revisit the evidence for the contribution of the long-lived radioactive nuclides {sup 44}Ti, {sup 55}Fe, {sup 56}Co, {sup 57}Co, and {sup 60}Co to the UVOIR light curve of SN 1987A. We show that the V-band luminosity constitutes a roughly constant fraction of the bolometric luminosity between 900 and 1900 days, and we obtain an approximate bolometric light curve out to 4334 days by scaling the late time V-band data by a constant factor where no bolometric light curve data is available. Considering the five most relevant decay chains starting at {sup 44}Ti, {sup 55}Co, {sup 56}Ni, {sup 57}Ni, and {sup 60}Co, we perform a least squares fit to the constructed composite bolometric light curve. For the nickel isotopes, we obtain best fit values of M({sup 56}Ni) = (7.1 ± 0.3) × 10{sup –2} M {sub ☉} and M({sup 57}Ni) = (4.1 ± 1.8) × 10{sup –3} M {sub ☉}. Our best fit {sup 44}Ti mass is M({sup 44}Ti) = (0.55 ± 0.17) × 10{sup –4} M {sub ☉}, which is in disagreement with the much higher (3.1 ± 0.8) × 10{sup –4} M {sub ☉} recently derived from INTEGRAL observations. The associated uncertainties far exceed the best fit values for {sup 55}Co and {sup 60}Co and, as a result, we only give upper limits on the production masses of M({sup 55}Co) < 7.2 × 10{sup –3} M {sub ☉} and M({sup 60}Co) < 1.7 × 10{sup –4} M {sub ☉}. Furthermore, we find that the leptonic channels in the decay of {sup 57}Co (internal conversion and Auger electrons) are a significant contribution and constitute up to 15.5% of the total luminosity. Consideration of the kinetic energy of these electrons is essential in lowering our best fit nickel isotope production ratio to [{sup 57}Ni/{sup 56}Ni] = 2.5 ± 1.1, which is still somewhat high but is in agreement with gamma-ray observations and model predictions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Whimper of a Bang: Documenting the Final Days of the Nearby Type Ia Supernova 2011fe

Using the Hubble Space Telescope (HST) and the Large Binocular Telescope, we followed the evolution of the Type Ia supernova (SN Ia) 2011fe for an unprecedented 1840 days past B-band maximum light and over a factor of 7 million in flux. At 1840 days, the 4000–17000 Å quasi-bolometric luminosity is just (420±20) L{sub ⊙}. By measuring the late-time quasi-bolometric light curve, we present the first confident detection of {sup 57}Co decay in a SN Ia light curve and estimate a mass ratio of log({sup 57}Co/{sup 56}Co)=−1.59{sub −0.07}{sup +0.06}. We do not have a clean detection of {sup 55}Fe, but find a limit of {sup 55}Fe/{sup 57}Co<0.22 with 99% confidence. These abundance ratios provide unique constraints on the progenitor system because the central density of the exploding white dwarf(s) dictates these nucleosynthetic yields. The observed ratios strongly prefer the lower central densities of double-degenerate models ({sup 55}Fe/{sup 57}Co=0.27) over the higher central densities of near-Chandrasekhar-mass single-degenerate models ({sup 55}Fe/{sup 57}Co=0.68). However, additional theoretical studies predicting isotopic yields from a broader range of progenitor systems are motivated by these unique observations. We will continue to observe SN 2011fe for another ∼600 days with HST and possibly beyond.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Intriguing structures and magic sizes of heavy noble metal nanoclusters around size 55 governed by relativistic effect and covalent bonding

Nanoclusters usually display exotic physical and chemical properties due to their intriguing geometric structures in contrast to their bulk counterparts. By means of first-principles calculations within density functional theory, we find that heavy noble metal Pt{sub N} nanoclusters around the size N = 55 begin to prefer an open configuration, rather than previously reported close-packed icosahedron or core-shell structures. Particularly, for Pt{sub N}, the widely supposed icosahedronal magic cluster is changed to a three-atomic-layered structure with D{sub 6h} symmetry, which can be well addressed by our recently established generalized Wulff construction principle (GWCP). However, the magic number of Pt{sub N} clusters around 55 is shifted to a new odd number of 57. The high symmetric three-layered Pt{sub 57} motif is mainly stabilized by the enhanced covalent bonding contributed by both spin-orbital coupling effect and the open d orbital (5d{sup 9}6s{sup 1}) of Pt, which result in a delicate balance between the enhanced Pt–Pt covalent bonding of the interlayers and negligible d dangling bonds on the cluster edges. These findings about Pt{sub N} clusters are also applicable to Ir{sub N} clusters, but qualitatively different from their earlier neighboring element Os and their later neighboring element Au. The magic numbers for Os and Au are even, being 56 and 58, respectively. The findings of the new odd magic number 57 are the important supplementary of the recently established GWCP.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on SrTi11O20 by Materials Project

SrTi11O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.07 Å. There are eleven inequivalent Ti+3.45+ sites. In the first Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the second Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Ti–O bond distances ranging from 1.92–2.17 Å. In the third Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–58°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. In the fourth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the fifth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–57°. There are a spread of Ti–O bond distances ranging from 1.97–2.10 Å. In the sixth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ti–O bond distances ranging from 1.89–2.16 Å. In the seventh Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Ti–O bond distances ranging from 1.93–2.13 Å. In the eighth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–57°. There are a spread of Ti–O bond distances ranging from 1.97–2.13 Å. In the ninth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–57°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the tenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the eleventh Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Ti–O bond distances ranging from 1.97–2.10 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and four Ti+3.45+ atoms. In the second O2- site, O2- is bonded to four Ti+3.45+ atoms to form edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded to one Sr2+ and three Ti+3.45+ atoms to form distorted OSrTi3 tetrahedra that share a cornercorner with one OSrTi3 trigonal pyramid and an edgeedge with one OTi4 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.45+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and four Ti+3.45+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.45+ atoms. In the seventh O2- site, O2- is bonded to one Sr2+ and three Ti+3.45+ atoms to form a mixture of distorted corner and edge-sharing OSrTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.45+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.45+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.45+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Ti+3.45+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Ti+3.45+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Ti+3.45+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Ti+3.45+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Ti+3.45+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeO2)2 by Materials Project

ZnFe2O4 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.02 Å) and three longer (2.07 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.94 Å) and one longer (1.97 Å) Fe–O bond length. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is three shorter (1.93 Å) and one longer (1.97 Å) Fe–O bond length. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (1.99 Å) and one longer (2.03 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (1.98 Å) and one longer (2.03 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are three shorter (2.11 Å) and three longer (2.14 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is one shorter (1.98 Å) and three longer (2.01 Å) Zn–O bond length. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are three shorter (2.10 Å) and three longer (2.15 Å) Zn–O bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are three shorter (2.01 Å) and one longer (2.06 Å) Zn–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe3+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Fe3+ atoms. In the seventh O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the eighth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the ninth O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form distorted corner-sharing OZnFe3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(GaO2)2 by Materials Project

MgGa2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.97 Å) and one longer (2.00 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is two shorter (1.96 Å) and two longer (1.99 Å) Mg–O bond length. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.09 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five GaO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.09 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.09 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.11 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four GaO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.09 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are four shorter (2.07 Å) and two longer (2.10 Å) Mg–O bond lengths. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ga–O bond distances ranging from 1.89–1.96 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Ga–O bond distances ranging from 1.90–1.96 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There is two shorter (1.87 Å) and two longer (1.91 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three MgO4 tetrahedra, corners with three GaO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Ga–O bond distances ranging from 1.88–1.93 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.08 Å. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ga–O bond distances ranging from 1.88–1.95 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five GaO4 tetrahedra, edges with three MgO6 octahedra, and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the tenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.88 Å) and two longer (1.93 Å) Ga–O bond length. In the eleventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.99–2.05 Å. In the twelfth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four GaO4 tetrahedra, edges with three MgO6 octahedra, and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.07 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OMgGa3 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OMgGa3 trigonal pyramids. In the third O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OMgGa3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the sixth O2- site, O2- is bonded to one Mg2+ and three Ga3+ atoms to form distorted edge-sharing OMgGa3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Ga3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2CdS4 by Materials Project

CdHo2S4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fifteen inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to four S2- atoms to form HoS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (2.60 Å) and one longer (2.62 Å) Ho–S bond lengths. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the third Ho3+ site, Ho3+ is bonded to four S2- atoms to form HoS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (2.60 Å) and one longer (2.62 Å) Ho–S bond lengths. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, edges with two CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.76 Å. In the fifth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.70–2.77 Å. In the sixth Ho3+ site, Ho3+ is bonded to four S2- atoms to form HoS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Ho–S bond distances ranging from 2.59–2.62 Å. In the seventh Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, edges with two CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.76 Å. In the eighth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.70–2.77 Å. In the ninth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, edges with two CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.72–2.75 Å. In the tenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS4 tetrahedra, corners with five CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the eleventh Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, an edgeedge with one CdS6 octahedra, and edges with five HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the twelfth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS4 tetrahedra, corners with five CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.70–2.77 Å. In the thirteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two equivalent HoS4 tetrahedra, corners with four CdS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the fourteenth Ho3+ site, Ho3+ is bonded to four S2- atoms to form HoS4 tetrahedra that share corners with two equivalent CdS6 octahedra and corners with ten HoS6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ho–S bond distances ranging from 2.59–2.62 Å. In the fifteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with six CdS4 tetrahedra, an edgeedge with one CdS6 octahedra, and edges with five HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.70–2.78 Å. There are ten inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.58 Å) and one longer (2.62 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.57 Å) and one longer (2.62 Å) Cd–S bond lengths. In the third Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.73–2.78 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Cd–S bond distances ranging from 2.56–2.62 Å. In the fifth Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.72–2.79 Å. In the sixth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share a cornercorner with one CdS6 octahedra and corners with eleven HoS6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Cd–S bond distances ranging from 2.56–2.61 Å. In the seventh Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.71–2.79 Å. In the eighth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS6 octahedra and corners with ten HoS6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Cd–S bond distances ranging from 2.55–2.63 Å. In the ninth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share a cornercorner with one CdS6 octahedra and corners with eleven HoS6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Cd–S bond distances ranging from 2.55–2.62 Å. In the tenth Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent HoS4 tetrahedra, corners with four CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.73–2.79 Å. There are thirty inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ho3+ and two Cd2+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ho3+ and two Cd2+ atoms. In the fourth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ho3+ and two Cd2+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ho3+ and two Cd2+ atoms. In the eighth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the ninth S2- site, S2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the eleventh S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ho3+ and two Cd2+ atoms. In the thirteenth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ho3+ and two Cd2+ atoms. In the fifteenth S2- site, S2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the seventeenth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the eighteenth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three Ho3+ and one Cd2+ atom. In the nineteenth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the twentieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the twenty-first S2- site, S2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the twenty-third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ho3+ atoms. In the twenty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ho3+ and two Cd2+ atoms. In the twenty-sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ho3+ and two Cd2+ atoms. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the twenty-eighth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the twenty-ninth S2- site, S2- is bonded to two equivalent Ho3+ and two Cd2+ atoms to form distorted edge-sharing SHo2Cd2 trigonal pyramids. In the thirtieth S2- site, S2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Hf–N bond distances ranging from 2.08–2.20 Å. There are one shorter (2.11 Å) and two longer (2.21 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Hf–N bond distances ranging from 2.07–2.21 Å. There are one shorter (2.27 Å) and one longer (2.29 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.09–2.18 Å. There are one shorter (2.28 Å) and one longer (2.30 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.11–2.22 Å. There are a spread of Hf–O bond distances ranging from 2.13–2.20 Å. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Hf–N bond distances ranging from 2.09–2.19 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.21 Å. In the sixth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Hf–N bond distances ranging from 2.12–2.24 Å. There are one shorter (2.20 Å) and one longer (2.23 Å) Hf–O bond lengths. In the seventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.11–2.19 Å. There are one shorter (2.23 Å) and one longer (2.25 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Hf–N bond distances ranging from 2.13–2.27 Å. There are one shorter (2.11 Å) and one longer (2.25 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Hf–N bond distances ranging from 2.12–2.23 Å. The Hf–O bond length is 2.24 Å. In the tenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Hf–N bond distances ranging from 2.09–2.18 Å. There are one shorter (2.26 Å) and one longer (2.28 Å) Hf–O bond lengths. In the eleventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Hf–N bond distances ranging from 2.09–2.18 Å. There are one shorter (2.22 Å) and one longer (2.28 Å) Hf–O bond lengths. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.14–2.25 Å. The Hf–O bond length is 2.21 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Hf–N bond distances ranging from 2.12–2.24 Å. There are one shorter (2.15 Å) and one longer (2.19 Å) Hf–O bond lengths. In the fourteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.23 Å. The Hf–O bond length is 2.31 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Hf–N bond distances ranging from 2.09–2.22 Å. There are one shorter (2.20 Å) and one longer (2.25 Å) Hf–O bond lengths. In the sixteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Hf–N bond distances ranging from 2.12–2.22 Å. There are one shorter (2.13 Å) and one longer (2.20 Å) Hf–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 tetrahedra, and edges with two OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, a cornercorner with one OHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, a cornercorner with one OHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, a cornercorner with one OHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, a cornercorner with one OHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one OHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe21Ni9O40 by Materials Project

Fe21Ni9O40 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-one inequivalent Fe+2.95+ sites. In the first Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the second Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the third Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the fourth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the fifth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the sixth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the seventh Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the eighth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are one shorter (2.04 Å) and five longer (2.06 Å) Fe–O bond lengths. In the ninth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the tenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the eleventh Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the twelfth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the thirteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 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 fourteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 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 fifteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the sixteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. In the seventeenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the eighteenth Fe+2.95+ site, Fe+2.95+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are two shorter (2.04 Å) and two longer (2.05 Å) Fe–O bond lengths. In the nineteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the twentieth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the twenty-first Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are nine inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are two shorter (2.00 Å) and two longer (2.01 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Ni–O bond distances ranging from 1.99–2.01 Å. In the third Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Ni–O bond distances ranging from 2.00–2.02 Å. In the fourth Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Ni–O bond distances ranging from 1.99–2.01 Å. In the fifth Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ni–O bond distances ranging from 1.99–2.03 Å. In the sixth Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ni–O bond distances ranging from 1.99–2.02 Å. In the seventh Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Ni–O bond distances ranging from 1.99–2.01 Å. In the eighth Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Ni–O bond distances ranging from 1.99–2.01 Å. In the ninth Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ni–O bond distances ranging from 1.99–2.02 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the second O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the third O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the fourth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the fifth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the sixth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the ninth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form distorted OFe3Ni trigonal pyramids that share corners with eight OFe3Ni trigonal pyramids and edges with three OFe4 trigonal pyramids. In the tenth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form distorted OFe3Ni trigonal pyramids that share corners with eight OFe3Ni trigonal pyramids and edges with three OFe4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Fe+2.95+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form distorted OFe3Ni trigonal pyramids that share corners with eight OFe3Ni trigonal pyramids and edges with three OFe4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the fourteenth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the fifteenth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the eighteenth O2- site, O2- is bonded to four Fe+2.95+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the twenty-fifth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form distorted OFe

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu4(PO4)3 by Materials Project

LiCu4(PO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.22 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six CuO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 76–78°. There are a spread of Li–O bond distances ranging from 2.04–2.17 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.18 Å. There are ten inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.56 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.35 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.35 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.57 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.64 Å. In the sixth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.59 Å. In the seventh Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.20 Å. In the eighth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.57 Å. In the ninth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.18 Å. In the tenth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.18 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CuO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CuO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CuO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. 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 six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, three Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one P5+ atom to form distorted OLiCu2P tetrahedra that share corners with three OLiCu2P tetrahedra and an edgeedge with one OCu3P tetrahedra. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Cu2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Cu2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Cu2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the twenty-seventh O2- site, O2- is bonded to three Cu2+ and one P5+ atom to form a mixture of distorted edge and corner-sharing OCu3P tetrahedra. In the twenty-eighth O2- site, O2- is bonded to three Cu2+ and one P5+ atom to form distorted corner-sharing OCu3P tetrahedra. In the twenty-ninth O2- site, O2- is bonded to three Cu2+ and one P5+ atom to form distorted corner-sharing OCu3P tetrahedra. In the thirtieth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Cu2+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnFeCo(PO4)3 by Materials Project

Li3MnFeCo(PO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.12–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–68°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–70°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Li–O bond distances ranging from 2.13–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–70°. There are a spread of Li–O bond distances ranging from 2.10–2.23 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.29 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.27 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.27 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.28 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.26 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Fe–O bond distances ranging from 2.09–2.27 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Fe–O bond distances ranging from 2.10–2.26 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Co–O bond distances ranging from 2.08–2.18 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Co–O bond distances ranging from 2.08–2.23 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Co–O bond distances ranging from 2.07–2.19 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Co–O bond distances ranging from 2.08–2.24 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the ninth P5+ site, P5+ is bond

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm11Y5O24 by Materials Project

Sm11Y5O24 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with two YO6 octahedra, corners with four SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sm–O bond distances ranging from 2.35–2.37 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sm–O bond distances ranging from 2.32–2.44 Å. In the third Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, edges with two YO6 octahedra, and edges with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Sm–O bond distances ranging from 2.35–2.37 Å. In the fourth Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, edges with two YO6 octahedra, and edges with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Sm–O bond distances ranging from 2.35–2.37 Å. In the fifth Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with two YO6 octahedra, corners with four SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sm–O bond distances ranging from 2.35–2.38 Å. In the sixth Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with six SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Sm–O bond distances ranging from 2.33–2.43 Å. In the seventh Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five SmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Sm–O bond distances ranging from 2.32–2.43 Å. In the eighth Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sm–O bond distances ranging from 2.32–2.43 Å. In the ninth Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five SmO6 octahedra, edges with two YO6 octahedra, and edges with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sm–O bond distances ranging from 2.32–2.42 Å. In the tenth Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five SmO6 octahedra, edges with two YO6 octahedra, and edges with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sm–O bond distances ranging from 2.33–2.42 Å. In the eleventh Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, and edges with six SmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Sm–O bond distances ranging from 2.32–2.42 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Y–O bond distances ranging from 2.29–2.38 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four SmO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five SmO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Y–O bond distances ranging from 2.28–2.38 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four SmO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five SmO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Y–O bond distances ranging from 2.28–2.39 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five SmO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Y–O bond distances ranging from 2.28–2.37 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, and edges with six SmO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Y–O bond distances ranging from 2.28–2.37 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y tetrahedra that share corners with five OSm3Y tetrahedra, corners with seven OSmY3 trigonal pyramids, and edges with four OSm3Y trigonal pyramids. In the second O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 trigonal pyramids that share corners with five OSm3Y tetrahedra, corners with seven OSm4 trigonal pyramids, an edgeedge with one OSm2Y2 tetrahedra, and edges with three OSm3Y trigonal pyramids. In the third O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 tetrahedra that share corners with two OSm3Y tetrahedra, corners with ten OSm3Y trigonal pyramids, and edges with four OSm2Y2 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 trigonal pyramids that share corners with five OSm3Y tetrahedra, corners with seven OSmY3 trigonal pyramids, and edges with four OSm3Y trigonal pyramids. In the fifth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y tetrahedra that share corners with four OSm3Y tetrahedra, corners with eight OSm3Y trigonal pyramids, and edges with four OSm2Y2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm2Y2 trigonal pyramids, and edges with four OSm2Y2 tetrahedra. In the seventh O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y tetrahedra that share corners with five OSm3Y tetrahedra, corners with seven OSm2Y2 trigonal pyramids, and edges with four OSm3Y trigonal pyramids. In the eighth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 trigonal pyramids that share corners with four OSm3Y tetrahedra, corners with eight OSm3Y trigonal pyramids, an edgeedge with one OSm2Y2 tetrahedra, and edges with three OSm2Y2 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 tetrahedra that share corners with five OSm3Y tetrahedra, corners with seven OSm2Y2 trigonal pyramids, and edges with four OSm3Y trigonal pyramids. In the tenth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y tetrahedra that share corners with four OSm3Y tetrahedra, corners with eight OSm3Y trigonal pyramids, and edges with four OSm2Y2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm2Y2 trigonal pyramids, edges with two OSm3Y tetrahedra, and edges with two OSm2Y2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm2Y2 trigonal pyramids, edges with two OSm3Y tetrahedra, and edges with two OSm4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with five OSm3Y tetrahedra, corners with seven OSmY3 trigonal pyramids, an edgeedge with one OSm2Y2 tetrahedra, and edges with three OSm2Y2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 trigonal pyramids that share corners with five OSm3Y tetrahedra, corners with seven OSm4 trigonal pyramids, an edgeedge with one OSm2Y2 tetrahedra, and edges with three OSm3Y trigonal pyramids. In the fifteenth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm3Y trigonal pyramids, edges with two OSm3Y tetrahedra, and edges with two OSm4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 trigonal pyramids that share corners with three OSm2Y2 tetrahedra, corners with nine OSm2Y2 trigonal pyramids, edges with two OSm3Y tetrahedra, and edges with two OSm4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OSm2Y2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with three OSm2Y2 tetrahedra, corners with nine OSm2Y2 trigonal pyramids, an edgeedge with one OSm2Y2 tetrahedra, and edges with three OSm4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with three OSm2Y2 tetrahedra, corners with nine OSm2Y2 trigonal pyramids, edges with two OSm3Y tetrahedra, and edges with two OSm3Y trigonal pyramids. In the twentieth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y tetrahedra that share corners with five OSm3Y tetrahedra, corners with seven OSm4 trigonal pyramids, and edges with four OSm2Y2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Sm3+ and three Y3+ atoms to form distorted OSmY3 trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm2Y2 trigonal pyramids, edges with two OSm2Y2 tetrahedra, and edges with two OSm2Y2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 trigonal pyramids that share corners with five OSm3Y tetrahedra, corners with seven OSm2Y2 trigonal pyramids, and edges with four OSm3Y trigonal pyramids. In the twenty-third O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm2Y2 trigonal pyramids, edges with three OSm2Y2 tetrahedra, and an edgeedge with one OSm4 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 trigonal pyr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTmO3 by Materials Project

TmYO3 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with three TmO6 octahedra, corners with three YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, edges with three TmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two equivalent TmO6 octahedra, corners with four YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Tm–O bond distances ranging from 2.23–2.32 Å. In the fourth Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four TmO6 octahedra, edges with two equivalent TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Tm–O bond distances ranging from 2.23–2.31 Å. In the fifth Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with three TmO6 octahedra, corners with three YO6 octahedra, edges with three TmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four TmO6 octahedra, edges with two YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are four shorter (2.29 Å) and two longer (2.30 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three TmO6 octahedra, corners with three YO6 octahedra, edges with three TmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.25–2.35 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four TmO6 octahedra, edges with two equivalent TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.34 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent TmO6 octahedra, corners with four YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four TmO6 octahedra, edges with two YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are four shorter (2.29 Å) and two longer (2.30 Å) Y–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Tm trigonal pyramids. In the second O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids. In the third O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with two equivalent OY3Tm tetrahedra, corners with ten OY2Tm2 trigonal pyramids, and edges with four OY3Tm trigonal pyramids. In the fourth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm tetrahedra that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with twelve OY3Tm trigonal pyramids and edges with four OY2Tm2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OY2Tm2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with twelve OY3Tm trigonal pyramids, edges with two equivalent OY3Tm tetrahedra, and edges with two OY2Tm2 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Tm trigonal pyramids. In the ninth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with two equivalent OY3Tm tetrahedra, corners with ten OY2Tm2 trigonal pyramids, and edges with four OY3Tm trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with two equivalent OY3Tm tetrahedra, corners with ten OY2Tm2 trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga7(Fe3O8)3 by Materials Project

Ga7(Fe3O8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two FeO6 octahedra, corners with four GaO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–55°. There are a spread of Fe–O bond distances ranging from 1.94–2.33 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.94–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with five FeO6 octahedra, a cornercorner with one GaO4 tetrahedra, an edgeedge with one GaO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of Fe–O bond distances ranging from 1.94–2.41 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three FeO6 octahedra, corners with four GaO4 tetrahedra, an edgeedge with one GaO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of Fe–O bond distances ranging from 1.93–2.40 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three FeO6 octahedra, corners with four GaO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Fe–O bond distances ranging from 1.95–2.27 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with five FeO6 octahedra, a cornercorner with one GaO4 tetrahedra, an edgeedge with one GaO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–58°. There are a spread of Fe–O bond distances ranging from 1.95–2.43 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with three GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with five FeO6 octahedra, a cornercorner with one GaO4 tetrahedra, an edgeedge with one GaO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–57°. There are a spread of Fe–O bond distances ranging from 1.95–2.34 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with four GaO4 tetrahedra, an edgeedge with one GaO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of Fe–O bond distances ranging from 1.94–2.32 Å. There are seven inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two GaO6 octahedra, corners with six FeO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. In the second Ga3+ site, Ga3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.91–2.51 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two FeO6 octahedra, corners with three GaO4 tetrahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–50°. There are a spread of Ga–O bond distances ranging from 1.91–2.07 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO6 octahedra, corners with seven FeO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two GaO6 octahedra, corners with six FeO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three GaO4 tetrahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ga–O bond distances ranging from 1.91–2.08 Å. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO6 octahedra, corners with six FeO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form OGa2Fe2 tetrahedra that share a cornercorner with one OGa2Fe3 square pyramid, corners with two OGa2Fe2 tetrahedra, edges with two OGa2Fe3 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the third O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form distorted OGa2Fe2 tetrahedra that share a cornercorner with one OGa2Fe3 square pyramid, corners with four OGa2Fe2 tetrahedra, edges with two OGa2Fe3 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded to three Fe3+ and two Ga3+ atoms to form distorted OGa2Fe3 square pyramids that share corners with two OGa2Fe2 tetrahedra, edges with two equivalent OGa2Fe3 square pyramids, and edges with four OGa2Fe2 tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Ga3+ atom. In the eighth O2- site, O2- is bonded to three Fe3+ and two Ga3+ atoms to form distorted OGa2Fe3 square pyramids that share corners with two OGa2Fe2 tetrahedra, edges with two equivalent OGa2Fe3 square pyramids, and edges with four OGa2Fe2 tetrahedra. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form distorted OGa2Fe2 tetrahedra that share a cornercorner with one OGa2Fe3 square pyramid, corners with four OGa2Fe2 tetrahedra, edges with two OGa2Fe3 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form distorted OGa2Fe2 tetrahedra that share a cornercorner with one OGa2Fe3 square pyramid, corners with two OGa2Fe2 tetrahedra, edges with two OGa2Fe3 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded to three Fe3+ and one Ga3+ atom to form distorted OGaFe3 tetrahedra that share a cornercorner with one OGaFe4 square pyramid, corners with two OGa2Fe2 tetrahedra, edges with two OGaFe4 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form distorted OGa2Fe2 tetrahedra that share a cornercorner with one OGaFe4 square pyramid, corners with four OGa2Fe2 tetrahedra, edges with two OGaFe4 square pyramids, and an edgeedge with one OGaFe3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded to four Fe3+ and one Ga3+ atom to form distorted OGaFe4 square pyramids that share corners with two OGaFe3 tetrahedra, edges with two equivalent OGaFe4 square pyramids, and edges with four OGa2Fe2 tetrahedra. 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 trigonal planar geometry to three Fe3+ atoms. In the twentieth O2- site, O2- is bonded to four Fe3+ and one Ga3+ atom to form distorted OGaFe4 square pyramids that share corners with two OGa2Fe2 tetrahedra, edges with two equivalent OGaFe4 square pyramids, and edges with four OGa2Fe2 tetrahedra. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form distorted OGa2Fe2 tetrahedra that share a cornercorner with one OGaFe4 square pyramid, corners with four OGa2Fe2 tetrahedra, edges with two OGaFe4 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the twenty-third O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form distorted OGa2Fe2 tetrahedra that share a cornercorner with one OGaFe4 square pyramid, corners with two OGa2Fe2 tetrahedra, edges with two OGaFe4 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn7V12O48 by Materials Project

Li9V12Mn7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.96–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 63–72°. There are a spread of Li–O bond distances ranging from 2.04–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 57–70°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–O bond distances ranging from 1.97–2.37 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.14 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 2.00–2.37 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 60–73°. There are a spread of Li–O bond distances ranging from 2.08–2.30 Å. There are twelve inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–68°. There are a spread of V–O bond distances ranging from 1.70–1.85 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–62°. There are a spread of V–O bond distances ranging from 1.65–1.80 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of V–O bond distances ranging from 1.65–1.81 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four MnO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of V–O bond distances ranging from 1.64–1.85 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–68°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–68°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form distorted VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four MnO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of V–O bond distances ranging from 1.63–1.91 Å. In the ninth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the tenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–58°. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. In the eleventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of V–O bond distances ranging from 1.66–1.79 Å. In the twelfth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–67°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. There are seven inequivalent Mn+3.86+ sites. In the first Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.03 Å. In the second Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the third Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mn–O bond distances ranging from 1.90–1.97 Å. In the fourth Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 1.89–1.98 Å. In the fifth Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the sixth Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.88–2.19 Å. In the seventh Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.04 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Mn+3.86+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Mn+3.86+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one V5+ a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Mn2V3O16 by Materials Project

Li4Ti3V3Mn2O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four TiO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Li–O bond distances ranging from 1.98–2.11 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 1.82–1.95 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 1.82–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four VO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. There are three 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 MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of V–O bond distances ranging from 1.89–2.05 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Mn–O bond distances ranging from 2.13–2.33 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Mn–O bond distances ranging from 2.12–2.33 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V4+, and one Mn2+ atom. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Mn2+ atom to form distorted OLiTi2Mn tetrahedra that share corners with four OLiTi2V tetrahedra and edges with two OLiTiMnV tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one V4+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one V4+ atom to form distorted corner-sharing OLiTi2V tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V4+ atoms to form distorted corner-sharing OLiTiV2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V4+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one V4+, and one Mn2+ atom to form distorted OLiTiMnV tetrahedra that share corners with four OLiTi2Mn tetrahedra and edges with two OLiTiMnV tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one V4+, and one Mn2+ atom to form distorted OLiTiMnV tetrahedra that share corners with four OLiTi2Mn tetrahedra and edges with two OLiTiMnV tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Mn2+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one V4+, and one Mn2+ atom to form distorted OLiTiMnV tetrahedra that share corners with four OLiTiV2 tetrahedra and edges with two OLiMnV2 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, one V4+, and one Mn2+ atom to form distorted OLiTiMnV tetrahedra that share corners with four OLiTiV2 tetrahedra and edges with two OLiMnV2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V4+, and one Mn2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two V4+, and one Mn2+ atom to form distorted OLiMnV2 tetrahedra that share corners with four OLiTiV2 tetrahedra and edges with two OLiTiMnV tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V4+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4OF7 by Materials Project

Fe4OF7 is Hydrophilite-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 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 45–56°. The Fe–O bond length is 2.01 Å. There are a spread of Fe–F bond distances ranging from 2.14–2.17 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Fe–F bond distances ranging from 2.06–2.12 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 FeOF5 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. The Fe–O bond length is 1.98 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.20 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Fe–F bond distances ranging from 2.03–2.14 Å. In the fifth Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing 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 2.01–2.12 Å. In the sixth Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Fe–O bond length is 2.06 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.24 Å. In the seventh Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing 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 2.06–2.25 Å. In the eighth Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. The Fe–O bond length is 1.83 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 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 distorted trigonal planar geometry to three Fe+2.25+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar 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 distorted 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 3-coordinate geometry to three Fe+2.25+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted T-shaped 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 Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form ZrN3O3 octahedra that share corners with six ZrN2O4 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are one shorter (2.12 Å) and two longer (2.15 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.24–2.27 Å. In the second Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form distorted ZrN2O4 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are one shorter (2.09 Å) and one longer (2.17 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.13–2.23 Å. In the third Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Zr–N bond distances ranging from 2.14–2.19 Å. There are a spread of Zr–O bond distances ranging from 2.18–2.24 Å. In the fourth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN5O octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.20 Å. There are one shorter (2.31 Å) and one longer (2.38 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Zr–N bond distances ranging from 2.13–2.31 Å. There are one shorter (2.22 Å) and one longer (2.24 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Zr–N bond distances ranging from 2.15–2.23 Å. The Zr–O bond length is 2.33 Å. In the seventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN2O4 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Zr–N bond distances ranging from 2.13–2.28 Å. There are one shorter (2.24 Å) and one longer (2.27 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Zr–N bond distances ranging from 2.14–2.24 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are two shorter (2.16 Å) and one longer (2.22 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.22 Å. In the tenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with six ZrN2O4 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.23 Å. There are one shorter (2.25 Å) and one longer (2.31 Å) Zr–O bond lengths. In the eleventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Zr–N bond distances ranging from 2.12–2.20 Å. There are one shorter (2.25 Å) and one longer (2.33 Å) Zr–O bond lengths. In the twelfth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Zr–N bond distances ranging from 2.16–2.24 Å. The Zr–O bond length is 2.38 Å. In the thirteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Zr–N bond distances ranging from 2.15–2.21 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Zr–O bond lengths. In the fourteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Zr–N bond distances ranging from 2.14–2.23 Å. There are one shorter (2.24 Å) and one longer (2.33 Å) Zr–O bond lengths. In the fifteenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with six ZrN2O4 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Zr–N bond distances ranging from 2.15–2.27 Å. The Zr–O bond length is 2.26 Å. In the sixteenth Zr4+ site, Zr4+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Zr–N bond distances ranging from 2.19–2.30 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with three NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with eight NZr4 trigonal pyramids, and edges with four OZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with three NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with three NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with five OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with three NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with eight NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, edges with two NZr4 tetrahedra, and an edgeedge with one NZr4 trigonal pyramid. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that

36 MATERIALS SCIENCE↗