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DOE OSTI2020

Materials Data on Na2V9MoH35(N2O19)2 by Materials Project

(Na(H2O)5)2V9MoO28(NH4)3NH3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ammonia molecule, three ammonium molecules, one Na(H2O)5 cluster, and one V9MoO28 cluster. In the Na(H2O)5 cluster, there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.53 Å. In the second Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.48 Å. There are twenty inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the nineteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twentieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fifth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the V9MoO28 cluster, there are nine inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.32 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.67–2.25 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.42 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.38 Å. In the fifth V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.12 Å. In the sixth V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.12 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.34 Å. In the eighth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.47 Å. In the ninth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.66–2.31 Å. Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.33 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded to six V atoms to form distorted edge-sharing OV6 octahedra. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two V and one Mo atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eleventh O site, O is bonded in a single-bond geometry to one V atom. In the twelfth O site, O is bonded in a water-like geometry to two V atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one V atom. In the fifteenth O site, O is bonded in a single-bond geometry to one V atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eighteenth O site, O is bonded in a single-bond geometry to one V atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one V and one Mo atom. In the twenty-first O site, O is bonded in a trigonal non-coplanar geometry to two V and one Mo atom. In the twenty-second O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twenty-fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the twenty-sixth O site, O is bonded to five V and one Mo atom to form edge-sharing OV5Mo octahedra. In the twenty-seventh O site, O is bonded in a single-bond geometry to one V atom. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to one V and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH10SO9 by Materials Project

Cu(H3O)2CuH14(SO8)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Cu(H3O)2 cluster and one CuH14(SO8)2 ribbon oriented in the (1, 0, 0) direction. In the Cu(H3O)2 cluster, Cu2+ is bonded in a distorted linear geometry to two equivalent H1+ and two equivalent O2- atoms. Both Cu–H bond lengths are 2.21 Å. Both Cu–O bond lengths are 1.80 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.75 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one Cu2+ and one H1+ atom. O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one H1+ atom. In the CuH14(SO8)2 ribbon, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.61 Å. There are seven 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 distorted linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.55 Å) H–O bond length. 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 distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.04 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 one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.53 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of S–O bond distances ranging from 1.45–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one O2- atom. The O–O bond length is 1.25 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(H8O5)2 by Materials Project

Sr(H8O5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Sr(H8O5)2 sheets oriented in the (0, 0, 1) direction. In one of the Sr(H8O5)2 sheets, Sr is bonded in a 8-coordinate geometry to one H and seven O atoms. The Sr–H bond length is 2.68 Å. There are a spread of Sr–O bond distances ranging from 2.51–2.77 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the third H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the seventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a distorted linear geometry to one Sr and two O atoms. There is one shorter (1.03 Å) and one longer (1.49 Å) H–O bond length. In the fifteenth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a single-bond geometry to one H and one O atom. In the third O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to one Sr and three H atoms. In the seventh O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In one of the Sr(H8O5)2 sheets, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.74 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twelfth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 5-coordinate geometry to four H and one O atom. In the third O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg29Pd4 by Materials Project

Mg29Pd4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Pd atom. Both Mg–Mg bond lengths are 3.21 Å. The Mg–Pd bond length is 2.80 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 2.90 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded in a distorted single-bond geometry to one Pd atom. The Mg–Pd bond length is 2.94 Å. In the fifth Mg site, Mg is bonded in a tetrahedral geometry to four equivalent Mg atoms. All Mg–Mg bond lengths are 2.95 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to two Pd atoms. There are one shorter (2.74 Å) and one longer (2.97 Å) Mg–Pd bond lengths. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to two Pd atoms. There are one shorter (2.80 Å) and one longer (2.99 Å) Mg–Pd bond lengths. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. All Mg–Mg bond lengths are 2.96 Å. In the ninth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and one Pd atom. The Mg–Pd bond length is 2.88 Å. In the tenth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pd atoms. All Mg–Pd bond lengths are 2.86 Å. In the eleventh Mg site, Mg is bonded in a bent 150 degrees geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 2.73 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Pd site, Pd is bonded to twelve Mg atoms to form corner-sharing PdMg12 cuboctahedra. In the third Pd site, Pd is bonded to twelve Mg atoms to form a mixture of face and corner-sharing PdMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4C5O2 by Materials Project

C5H4O2 is alpha Np-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two methyl methacrylate molecules. there are five inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to one C and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the second C site, C is bonded in a distorted single-bond geometry to one C and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the third C site, C is bonded in a distorted bent 120 degrees geometry to one C and two O2- atoms. The C–C bond length is 1.49 Å. There is one shorter (1.23 Å) and one longer (1.36 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifth C site, C is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two C atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S by Materials Project

S crystallizes in the trigonal P3 space group. The structure is zero-dimensional and consists of six trisulfane molecules. there are three inequivalent S sites. In the first S site, S is bonded in a single-bond geometry to one S atom. The S–S bond length is 1.94 Å. In the second S site, S is bonded in a bent 120 degrees geometry to two S atoms. The S–S bond length is 1.93 Å. In the third S site, S is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YH24C9N6(ClO)3 by Materials Project

YCl6YC18H48(N2O)6 is Tungsten structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three YC18H48(N2O)6 clusters and three YCl6 clusters. In each YC18H48(N2O)6 cluster, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.25 Å. There are three inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C site, C is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.02 Å. There are eight 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 C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C 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 C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. O2- is bonded in a linear geometry to one Y3+ and one C atom. In each YCl6 cluster, Y3+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Y–Cl bond lengths are 2.66 Å. Cl1- is bonded in a single-bond geometry to one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(ClO6)2 by Materials Project

NiO6(ClO3)2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight ClO3 clusters and four NiO6 clusters. In each ClO3 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six equivalent O atoms. All Ni–O bond lengths are 1.92 Å. O is bonded in a single-bond geometry to one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc11Os4 by Materials Project

Sc16Os7Sc6Os crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Sc6Os clusters and one Sc16Os7 framework. In each Sc6Os cluster, Sc is bonded in a single-bond geometry to one Os atom. The Sc–Os bond length is 2.66 Å. Os is bonded in an octahedral geometry to six equivalent Sc atoms. In the Sc16Os7 framework, there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted trigonal planar geometry to three equivalent Os atoms. All Sc–Os bond lengths are 2.74 Å. In the second Sc site, Sc is bonded to four Os atoms to form a mixture of distorted corner and edge-sharing ScOs4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.96 Å) Sc–Os bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the second Os site, Os is bonded in a 12-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B(HO)3 by Materials Project

H3BO3 is alpha Selenium structured and crystallizes in the trigonal P3_2 space group. The structure is zero-dimensional and consists of three H3BO3 clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 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 (1.00 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted 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 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8TeP8(H5O16)2 by Materials Project

K8P8Te(H5O16)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to one O2- atom. The K–O bond length is 2.61 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.75 Å. There are a spread of K–O bond distances ranging from 2.69–3.35 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 2.77 Å. There are a spread of K–O bond distances ranging from 2.71–3.02 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 2.88 Å. There are a spread of K–O bond distances ranging from 2.60–3.34 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.34 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ atom. The H–H bond length is 0.75 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one H1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and 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 K1+ and one O2- atom. The H–O bond length is 0.98 Å. Te6+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.95 Å) and two longer (2.27 Å) Te–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Te6+, and one O2- atom. The O–O bond length is 1.55 Å. In the second O2- site, O2- is bonded in a single-bond geometry to two K1+ and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one P5+, and one O2- atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to three K1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSrAs(H4O3)4 by Materials Project

KSr(H2O)8AsO4 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional and consists of four AsO4 clusters and one KSr(H2O)8 framework. In each AsO4 cluster, As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.73 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the KSr(H2O)8 framework, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.94 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. All Sr–O bond lengths are 2.67 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.99 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+, one Sr2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one K1+, one Sr2+, and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one K1+, one Sr2+, and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH9O5 by Materials Project

NaH9O5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one NaH9O5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.50 Å. There are a spread of Na–O bond distances ranging from 2.24–2.36 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.27 Å. There are a spread of Na–O bond distances ranging from 2.22–2.58 Å. There are eighteen inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the seventh 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 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 (1.63 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 1.02 Å. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.03 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighteenth 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 ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2RuBr5NO by Materials Project

(K)2RuON(Br)5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty hydrobromic acid molecules, eight kalium molecules, and four RuON clusters. In each RuON cluster, Ru2+ is bonded in a single-bond geometry to one N3- atom. The Ru–N bond length is 1.74 Å. N3- is bonded in a linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIrBr5NO2 by Materials Project

K2O2(IrNO)2(Br)10 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty hydrobromic acid molecules, four potassium hydroxide molecules, and four IrNO clusters. In each IrNO cluster, Ir5+ is bonded in a single-bond geometry to one N3- atom. The Ir–N bond length is 1.78 Å. N3- is bonded in a linear geometry to one Ir5+ and one O2- atom. The N–O bond length is 1.15 Å. O2- is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag9(BiO3)2 by Materials Project

Ag9(BiO3)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.25 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.25 Å. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.44 Å. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.09 Å. In the fifth Ag1+ site, Ag1+ is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.49 Å. In the sixth Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.10 Å. In the seventh Ag1+ site, Ag1+ is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.53 Å. In the eighth Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.34 Å. Bi+1.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Bi–O bond lengths are 2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Bi+1.50+ atom. In the second O2- site, O2- is bonded to three Ag1+ and one Bi+1.50+ atom to form distorted corner-sharing OAg3Bi tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Bi+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCo11O17 by Materials Project

NaCo11O17 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Na–O bond lengths are 2.85 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Na–O bond lengths are 2.85 Å. There are sixteen inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.79 Å) and three longer (1.82 Å) Co–O bond length. In the fourth Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is one shorter (1.93 Å) and three longer (1.95 Å) Co–O bond length. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. All Co–O bond lengths are 1.92 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. All Co–O bond lengths are 1.92 Å. In the seventh Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.79 Å) and three longer (1.82 Å) Co–O bond length. In the eighth Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is one shorter (1.93 Å) and three longer (1.95 Å) Co–O bond length. In the ninth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the tenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the eleventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the twelfth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the thirteenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is one shorter (1.79 Å) and three longer (1.82 Å) Co–O bond length. In the fourteenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.80 Å) and three longer (1.82 Å) Co–O bond length. In the fifteenth Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is one shorter (1.93 Å) and three longer (1.95 Å) Co–O bond length. In the sixteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Co3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Co3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the fifth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the seventh O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a linear geometry to two Co3+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Co3+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the thirteenth O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. The O–Co bond length is 1.95 Å. In the sixteenth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Co3+ atoms. In the twenty-first O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. The O–Co bond length is 1.93 Å. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Co3+ atoms. In the twenty-third O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. The O–Co bond length is 1.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc11Ir4 by Materials Project

Sc11Ir4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Sc6Ir clusters and one Sc16Ir7 framework. In each Sc6Ir cluster, Sc is bonded in a single-bond geometry to one Ir atom. The Sc–Ir bond length is 2.66 Å. Ir is bonded in an octahedral geometry to six equivalent Sc atoms. In the Sc16Ir7 framework, there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four Ir atoms to form a mixture of distorted corner and edge-sharing ScIr4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.96 Å) Sc–Ir bond lengths. In the second Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Ir atoms. All Sc–Ir bond lengths are 2.74 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the second Ir site, Ir is bonded in a 12-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗