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DOE OSTI2020

Materials Data on Te2As2SI6(OF6)2 by Materials Project

AsTeF4(AsF3)2AsTeIF5As3Te3SO6I13F25AsSI2F3OIS1SI2Te2OI4F4TeIF crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one ctk7c3725 molecule; two trifluoroarsine molecules; one AsSI2F3 cluster; one AsTeF4 cluster; one AsTeIF5 cluster; one OIS1 cluster; one Te2OI4F4 cluster; one TeIF cluster; and one As3Te3SO6I13F25 ribbon oriented in the (1, 0, 0) direction. In the AsSI2F3 cluster, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is one shorter (1.77 Å) and two longer (1.78 Å) As–F bond length. S2- is bonded in a 3-coordinate geometry to two I and one F1- atom. There are one shorter (2.41 Å) and one longer (2.42 Å) S–I bond lengths. The S–F bond length is 3.11 Å. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one S2- atom. In the second I site, I is bonded in a single-bond geometry to one S2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the AsTeF4 cluster, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is two shorter (1.76 Å) and one longer (1.82 Å) As–F bond length. Te4+ is bonded in a distorted linear geometry to two F1- atoms. There are one shorter (1.96 Å) and one longer (2.60 Å) Te–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one As5+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the AsTeIF5 cluster, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.91 Å. Te4+ is bonded in a 2-coordinate geometry to one I and three F1- atoms. The Te–I bond length is 2.86 Å. There are a spread of Te–F bond distances ranging from 1.91–2.39 Å. I is bonded in a 1-coordinate geometry to one Te4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one As5+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the OIS1 cluster, S2- is bonded in a distorted single-bond geometry to one O2- and one I atom. The S–O bond length is 1.47 Å. The S–I bond length is 2.55 Å. O2- is bonded in a single-bond geometry to one S2- atom. I is bonded in a distorted single-bond geometry to one S2- atom. In the Te2OI4F4 cluster, there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted linear geometry to two I and two F1- atoms. There are one shorter (2.70 Å) and one longer (2.71 Å) Te–I bond lengths. There are one shorter (1.97 Å) and one longer (2.19 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to one O2- and two F1- atoms. The Te–O bond length is 2.29 Å. There is one shorter (1.92 Å) and one longer (1.95 Å) Te–F bond length. O2- is bonded in a 3-coordinate geometry to one Te4+ and two I atoms. There are one shorter (2.05 Å) and one longer (2.29 Å) O–I bond lengths. There are four inequivalent I sites. In the first I site, I is bonded in a 1-coordinate geometry to one O2- atom. In the second I site, I is bonded in a 1-coordinate geometry to one Te4+ atom. In the third I site, I is bonded in a linear geometry to one O2- and one F1- atom. The I–F bond length is 2.43 Å. In the fourth I site, I is bonded in a distorted single-bond geometry to one Te4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to one Te4+ and one I atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the TeIF cluster, Te4+ is bonded in a distorted single-bond geometry to one I and one F1- atom. The Te–I bond length is 2.69 Å. The Te–F bond length is 1.96 Å. I is bonded in a single-bond geometry to one Te4+ atom. F1- is bonded in a single-bond geometry to one Te4+ atom. In the As3Te3SO6I13F25 ribbon, there are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.79 Å) and one longer (1.83 Å) As–O bond length. The As–F bond length is 1.78 Å. In the second As5+ site, As5+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The As–O bond length is 2.19 Å. There are a spread of As–F bond distances ranging from 1.75–1.90 Å. In the third As5+ site, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is two shorter (1.80 Å) and one longer (1.82 Å) As–F bond length. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.92–2.79 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to one O2- and three F1- atoms. The Te–O bond length is 2.06 Å. There are a spread of Te–F bond distances ranging from 1.99–2.87 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.91–2.83 Å. S2- is bonded in a trigonal non-coplanar geometry to two I and one F1- atom. There are one shorter (2.40 Å) and one longer (2.44 Å) S–I bond lengths. The S–F bond length is 3.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one I atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (2.00 Å) and one longer (2.13 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one I atom. The O–I bond length is 1.95 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one I atom. The O–I bond length is 1.97 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one I atom. The O–I bond length is 2.05 Å. There are thirteen inequivalent I sites. In the first I site, I is bonded in a linear geometry to two F1- atoms. There are one shorter (2.04 Å) and one longer (2.17 Å) I–F bond lengths. In the second I site, I is bonded in a single-bond geometry to one I and one F1- atom. The I–I bond length is 2.98 Å. The I–F bond length is 2.03 Å. In the third I site, I is bonded in a linear geometry to two F1- atoms. There are one shorter (2.03 Å) and one longer (2.38 Å) I–F bond lengths. In the fourth I site, I is bonded in a linear geometry to two F1- atoms. There are one shorter (1.96 Å) and one longer (2.45 Å) I–F bond lengths. In the fifth I site, I is bonded in a single-bond geometry to one O2- atom. In the sixth I site, I is bonded in a 1-coordinate geometry to one S2-, one I, and one F1- atom. The I–F bond length is 3.35 Å. In the seventh I site, I is bonded in a distorted single-bond geometry to one S2- and one F1- atom. The I–F bond length is 2.49 Å. In the eighth I site, I is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The I–F bond length is 3.19 Å. In the ninth I site, I is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. There are a spread of I–F bond distances ranging from 2.00–2.97 Å. In the tenth I site, I is bonded in a T-shaped geometry to one O2- and two F1- atoms. There are one shorter (1.98 Å) and one longer (2.09 Å) I–F bond lengths. In the eleventh I site, I is bonded in a T-shaped geometry to one O2- and two F1- atoms. There are one shorter (1.96 Å) and one longer (2.53 Å) I–F bond lengths. In the twelfth I site, I is bonded in a linear geometry to one O2- and one F1- atom. The I–F bond length is 2.48 Å. In the thirteenth I site, I is bonded in a distorted linear geometry to one O2- and one F1- atom. The I–F bond length is 2.73 Å. There are twenty-five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one I atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one I atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two I atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one As5+ and one I atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one I atom. In the thirteenth F1- site, F1- is bonded in a distorted water-like geometry to three I atoms. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one I atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ and one S2- atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one I atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the twentieth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to one Te4+ and two I atoms. In the twenty-second F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one I atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two I atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg2As2H31O23 by Materials Project

(K2Mg3As2(H11O12)2)2(MgAs2H23O18)2(H2)9(H2O)8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of five hydrogen molecules; four water molecules; one MgAs2H23O18 ribbon oriented in the (-1, 1, 0) direction; and one K2Mg3As2(H11O12)2 sheet oriented in the (0, 0, 1) direction. In the MgAs2H23O18 ribbon, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.00 Å) and two longer (2.30 Å) Mg–O bond lengths. As5+ is bonded in a 2-coordinate geometry to one H1+ and three O2- atoms. The As–H bond length is 1.77 Å. There are a spread of As–O bond distances ranging from 1.74–2.46 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent As5+ atoms. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.43 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.47 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, two H1+, and one O2- atom. The O–O bond length is 1.51 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one O2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one H1+, and one O2- atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one As5+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three H1+ atoms. In the K2Mg3As2(H11O12)2 sheet, K1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The K–H bond length is 2.56 Å. There are a spread of K–O bond distances ranging from 2.61–2.77 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.14 Å. In the second Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.04 Å) Mg–O bond lengths. As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.74–1.92 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.53 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one As5+, and one O2- atom. The O–O bond length is 1.44 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one H1+, and one O2- atom. The O–O bond length is 1.50 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and one O2- atom. The O–O bond length is 1.37 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mg2+, and one O2- atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one H1+, and one O2- atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mg2+, and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3AsH22S2O13 by Materials Project

Na3AsH22S2O13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of corner and face-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are two shorter (2.36 Å) and four longer (2.41 Å) Na–O bond lengths. As5+ is bonded in a distorted tetrahedral geometry to two S2- and two equivalent O2- atoms. There are one shorter (2.18 Å) and one longer (2.19 Å) As–S bond lengths. Both As–O bond lengths are 1.74 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one As5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one As5+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one As5+ and three H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrMgSi2 by Materials Project

MgPrSi2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are two shorter (2.77 Å) and two longer (2.78 Å) Mg–Si bond lengths. Pr is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Pr–Si bond distances ranging from 3.12–3.27 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Pr, and one Si atom. There are two shorter (2.77 Å) and two longer (2.78 Å) Si–Mg bond lengths. The Si–Si bond length is 2.33 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. There are one shorter (2.33 Å) and two longer (2.38 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. Both Si–Si bond lengths are 2.38 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. There are two shorter (3.12 Å) and four longer (3.27 Å) Si–Pr bond lengths. There are one shorter (2.33 Å) and two longer (2.38 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Pr, and one Si atom. All Si–Pr bond lengths are 3.22 Å. The Si–Si bond length is 2.33 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Pr, and one Si atom. All Si–Pr bond lengths are 3.22 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Pr, and one Si atom. There are two shorter (2.77 Å) and two longer (2.78 Å) Si–Mg bond lengths. All Si–Pr bond lengths are 3.22 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. There are two shorter (3.12 Å) and four longer (3.27 Å) Si–Pr bond lengths. There are one shorter (2.33 Å) and two longer (2.38 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSrPH18SO12 by Materials Project

NaSrPH18SO12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.45 Å) and three longer (2.48 Å) Na–O bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.65 Å) and three longer (2.85 Å) Sr–O bond lengths. P5+ is bonded in a distorted tetrahedral geometry to one S2- and three equivalent O2- atoms. The P–S bond length is 2.06 Å. All P–O bond lengths are 1.55 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a single-bond geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Na1+, one Sr2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Sr2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ultrafast Correlation Energy Estimator

A virtually no-cost method is proposed that can compute the correlation energies of general, covalently bonded, organic, and inorganic molecules (including conjugated π-electron systems) with a well-defined dominant Lewis structure at the accuracy of 99.5% of the near-exact values determined by the coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] in the complete-basis-set (CBS) limit. This Correlation Energy Per Bond (CEPB) method assigns a partial correlation energy to each bond type (characterized by the identities of the two atoms forming the bond and its integer bond order) and to a lone pair, regardless of the bond length, bond angle, sp-hybridization, π-electron conjugation, ionicity, noncovalent interactions, etc. At its current stage, the method is mainly suitable for near-equilibrium geometries. The correlation energies per bond are determined by a fit to the CCSD(T)/CBS benchmarks. It can neither improve the equilibrium structures nor discern conformers or positional isomers, yet its accuracy for reaction energies rivals that of the second-order Møller–Plesset perturbation theory, which is far more expensive. Its promising performance underscores the possibility that surprisingly compact, chemically intuitive molecular fragments exist into which correlation energies can be partitioned, leading to various ultrafast correlation-energy estimators tailored to different purposes.

Binding energy↗
DOE OSTI2025

Pd–Methyl Bond Energy─Property Correlations, Noncorrelations, Machine Learning Models, and Application to Polymerization Catalysis

Metal–carbon bonds are a key intermediate in a variety of homogeneous organometallic transformations and often determine the critical thermodynamics and kinetics of catalytic processes. Surprisingly, the influence of different ligands on metal–carbon bond strengths has been largely overlooked. Here, in this study, we evaluated nearly 700 experimental Pd–methyl complexes by calculating their bond dissociation energies using density functional theory (DFT) and compared these bond strengths to several fundamental molecular properties, and this revealed several surprising correlations and noncorrelations. Most surprising was that several fundamental properties, such as the bond length, bond force constant, and bond electron density, have no correlation with bond strength, despite these correlations often holding for main-group compounds. We were indeed able to identify key ligand-dependent chemical features/descriptors that provided a highly accurate machine learning model and provided insight into the general factors that control the Pd–carbon bond strength, such as radical delocalization and nucleophilicity. Insights gained from the Pd–Me bond energy analysis were then applied to CO migratory insertion steps that are part of copolymerization reactions.

binding energy↗
DOE OSTI2020

Materials Data on CeMgSi2 by Materials Project

CeMgSi2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are two shorter (2.75 Å) and two longer (2.76 Å) Mg–Si bond lengths. Ce is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Ce–Si bond distances ranging from 3.09–3.20 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Ce, and one Si atom. All Si–Ce bond lengths are 3.16 Å. The Si–Si bond length is 2.31 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Ce, and one Si atom. The Si–Si bond length is 2.31 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Ce, and one Si atom. There are two shorter (2.75 Å) and two longer (2.76 Å) Si–Mg bond lengths. All Si–Ce bond lengths are 3.16 Å. The Si–Si bond length is 2.31 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. There are two shorter (3.09 Å) and four longer (3.20 Å) Si–Ce bond lengths. Both Si–Si bond lengths are 2.35 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. Both Si–Si bond lengths are 2.35 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. The Si–Si bond length is 2.31 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Ce, and one Si atom. There are two shorter (2.75 Å) and two longer (2.76 Å) Si–Mg bond lengths. All Si–Ce bond lengths are 3.16 Å. The Si–Si bond length is 2.31 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. There are two shorter (3.09 Å) and four longer (3.20 Å) Si–Ce bond lengths. There are one shorter (2.31 Å) and two longer (2.35 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCuH28CS6(N2O7)2 by Materials Project

NaCuCH8(SO2)6(NH4)4(H2O)2 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of eight ammonium molecules; four water molecules; and two NaCuCH8(SO2)6 ribbons oriented in the (1, 0, 1) direction. In each NaCuCH8(SO2)6 ribbon, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one CH3O tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.61 Å. Cu3+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.20 Å) and two longer (2.21 Å) Cu–S bond lengths. C4+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.43 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Cu3+ and one S2- atom. The S–S bond length is 2.07 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Cu3+ and one S2- atom. The S–S bond length is 2.06 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Cu3+ and one S2- atom. The S–S bond length is 2.05 Å. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. There is one shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. There is one shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one S2- atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZn2CrO4 by Materials Project

LiCrZn2O4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.43 Å) Li–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.09 Å) Cr–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent ZnO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.10 Å) and two longer (2.22 Å) Zn–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr3+, and two equivalent Zn2+ atoms to form OLi2Zn2Cr2 octahedra that share corners with six OLi2Zn2Cr2 octahedra and edges with twelve OLiZn4Cr octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+, one Cr3+, and four equivalent Zn2+ atoms to form OLiZn4Cr octahedra that share corners with six equivalent OLiZn4Cr octahedra and edges with twelve OLi2Zn2Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr3+, and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OLi2Zn2Cr2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Zn bond lengths are 2.22 Å. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr3+, and two equivalent Zn2+ atoms to form OLi2Zn2Cr2 octahedra that share corners with six OLi2Zn2Cr2 octahedra and edges with twelve OLiZn4Cr octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.09 Å. Both O–Cr bond lengths are 2.09 Å. Both O–Zn bond lengths are 2.22 Å. In the fifth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr3+, and two equivalent Zn2+ atoms to form OLi2Zn2Cr2 octahedra that share corners with six OLi2Zn2Cr2 octahedra and edges with twelve OLiZn4Cr octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.09 Å. Both O–Cr bond lengths are 2.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiFeO4 by Materials Project

Li2FeTiO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.01 Å) and four longer (2.13 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.89 Å) and four longer (2.12 Å) Ti–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.13 Å) Fe–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+, one Ti4+, and one Fe2+ atom to form a mixture of edge and corner-sharing OLi4TiFe octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and two equivalent Fe2+ atoms to form OLi2Ti2Fe2 octahedra that share corners with six OLi2Ti2Fe2 octahedra and edges with twelve OLi4TiFe octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.01 Å. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and two equivalent Fe2+ atoms to form OLi2Ti2Fe2 octahedra that share corners with six OLi2Ti2Fe2 octahedra and edges with twelve OLi4TiFe octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and two equivalent Fe2+ atoms to form OLi2Ti2Fe2 octahedra that share corners with six OLi2Ti2Fe2 octahedra and edges with twelve OLi4TiFe octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Ti bond lengths are 2.12 Å. Both O–Fe bond lengths are 2.12 Å. In the fifth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and two equivalent Fe2+ atoms to form OLi2Ti2Fe2 octahedra that share corners with six OLi2Ti2Fe2 octahedra and edges with twelve OLi4TiFe octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.01 Å. Both O–Ti bond lengths are 2.12 Å. Both O–Fe bond lengths are 2.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2PtPbI6O19 by Materials Project

PtPbH2O19I6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Pt4+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.02 Å) and two longer (2.03 Å) Pt–O bond lengths. Pb2+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.23 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.92 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.93 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.93 Å. In the fourth O2- site, O2- is bonded in a water-like geometry to one Pb2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.92 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.92 Å. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.92 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. There are six inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the sixth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdRe2H16C4S4(NO)8 by Materials Project

Re2CdC4H16S4(NO)8 is beta Polonium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Re2CdC4H16S4(NO)8 clusters. Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share a cornercorner with one CdS4O2 octahedra. The corner-sharing octahedral tilt angles are 38°. There is three shorter (1.75 Å) and one longer (1.77 Å) Re–O bond length. Cd2+ is bonded to four S2- and two equivalent O2- atoms to form CdS4O2 octahedra that share corners with two equivalent ReO4 tetrahedra. There are two shorter (2.67 Å) and two longer (2.74 Å) Cd–S bond lengths. Both Cd–O bond lengths are 2.43 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.73 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Cd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Cd2+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaH6PtC4N4O3 by Materials Project

KNaPtC4N4H6O3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of K–N bond distances ranging from 2.87–2.92 Å. There are one shorter (2.77 Å) and one longer (3.08 Å) K–O bond lengths. Na1+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. There are one shorter (2.41 Å) and one longer (2.54 Å) Na–N bond lengths. There are one shorter (2.40 Å) and two longer (2.45 Å) Na–O bond lengths. Pt2+ is bonded in a distorted rectangular see-saw-like geometry to four C2+ atoms. All Pt–C bond lengths are 1.99 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one Na1+, and one C2+ atom. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Na1+, and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAsH16NO10 by Materials Project

MgAsNH16O10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. N3- is bonded to four H1+ atoms to form NH4 tetrahedra that share a cornercorner with one OAsH3 tetrahedra. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.74 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded to one As5+ and three H1+ atoms to form distorted OAsH3 tetrahedra that share a cornercorner with one NH4 tetrahedra and corners with three OAsH3 tetrahedra. In the third O2- site, O2- is bonded to one As5+ and three H1+ atoms to form corner-sharing OAsH3 tetrahedra. In the fourth O2- site, O2- is bonded to one As5+ and three H1+ atoms to form distorted corner-sharing OAsH3 tetrahedra. In the fifth O2- site, O2- is bonded to one As5+ and three H1+ atoms to form distorted corner-sharing OAsH3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi2Ni9 by Materials Project

ZrTi2Ni9 is beta Cu3Ti-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded to twelve Ni atoms to form ZrNi12 cuboctahedra that share corners with six equivalent ZrNi12 cuboctahedra, corners with twelve NiZrTi3Ni8 cuboctahedra, edges with eighteen NiZr2Ti2Ni8 cuboctahedra, faces with eight equivalent TiNi12 cuboctahedra, and faces with twelve NiZr2Ti2Ni8 cuboctahedra. There are six shorter (2.58 Å) and six longer (2.64 Å) Zr–Ni bond lengths. Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six NiZr2Ti2Ni8 cuboctahedra, corners with nine equivalent TiNi12 cuboctahedra, edges with twenty-one NiZr2Ti2Ni8 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, faces with four equivalent ZrNi12 cuboctahedra, and faces with twelve NiZr2Ti2Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.63 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZr2Ti2Ni8 cuboctahedra. The Ni–Zr bond length is 2.64 Å. There are one shorter (2.56 Å) and two longer (2.58 Å) Ni–Ti bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the second Ni site, Ni is bonded to two equivalent Zr, two equivalent Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiZr2Ti2Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, and faces with sixteen NiZr2Ti2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å. In the third Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZr2Ti2Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZr2Ti2Ni8 cuboctahedra. The Ni–Zr bond length is 2.64 Å. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the fourth Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZr2Ti2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the fifth Ni site, Ni is bonded to two equivalent Zr, two equivalent Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiZr2Ti2Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, and faces with sixteen NiZr2Ti2Ni8 cuboctahedra. Both Ni–Zr bond lengths are 2.58 Å. Both Ni–Ti bond lengths are 2.63 Å. All Ni–Ni bond lengths are 2.58 Å. In the sixth Ni site, Ni is bonded to two equivalent Zr, two equivalent Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiZr2Ti2Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, and faces with sixteen NiZr2Ti2Ni8 cuboctahedra. Both Ni–Zr bond lengths are 2.58 Å. Both Ni–Ti bond lengths are 2.63 Å. All Ni–Ni bond lengths are 2.58 Å. In the seventh Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZr2Ti2Ni8 cuboctahedra. The Ni–Zr bond length is 2.64 Å. There are one shorter (2.56 Å) and two longer (2.58 Å) Ni–Ti bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the eighth Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Zr bond length is 2.64 Å. There are one shorter (2.56 Å) and two longer (2.58 Å) Ni–Ti bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the ninth Ni site, Ni is bonded to two equivalent Zr, two equivalent Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiZrTi3Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, and faces with sixteen NiZrTi3Ni8 cuboctahedra. Both Ni–Zr bond lengths are 2.58 Å. Both Ni–Ti bond lengths are 2.63 Å. All Ni–Ni bond lengths are 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAsH15O11 by Materials Project

MgAsH13O10H2O crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight water molecules and two MgAsH13O10 sheets oriented in the (0, 1, 0) direction. In each MgAsH13O10 sheet, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.14 Å. In the second Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.03 Å) and four longer (2.13 Å) Mg–O bond lengths. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.77 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.58 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the fourteenth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one As5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg14BiO16 by Materials Project

Mg14YBiO16 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent BiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.96–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.12–2.34 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.14–2.32 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.14–2.32 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are four shorter (2.22 Å) and two longer (2.26 Å) Mg–O bond lengths. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.22 Å) and four longer (2.26 Å) Y–O bond lengths. Bi1+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.22 Å) and four longer (2.50 Å) Bi–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Y3+ atom to form a mixture of edge and corner-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to five Mg2+ and one Bi1+ atom to form a mixture of distorted edge and corner-sharing OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–9°. Both O–Mg bond lengths are 2.23 Å. In the third O2- site, O2- is bonded to five Mg2+ and one Bi1+ atom to form a mixture of distorted edge and corner-sharing OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.22 Å) and two longer (2.23 Å) O–Mg bond lengths. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the fifth O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Y3+ atoms to form OY2Mg4 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to four Mg2+ and two equivalent Bi1+ atoms to form OMg4Bi2 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to five Mg2+ and one Y3+ atom to form a mixture of edge and corner-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.22 Å) and two longer (2.26 Å) O–Mg bond lengths. In the ninth O2- site, O2- is bonded to five Mg2+ and one Bi1+ atom to form a mixture of distorted edge and corner-sharing OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The O–Mg bond length is 1.96 Å. In the tenth O2- site, O2- is bonded to five Mg2+ and one Bi1+ atom to form a mixture of distorted edge and corner-sharing OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (1.96 Å) and two longer (2.22 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗