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DOE OSTI2020

Materials Data on ZnH22C5N18O17 by Materials Project

ZnC3H12(N3O)3(C(NO2)3)2(NH2)3(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six ammonia molecules, four trinitromethane molecules, four water molecules, and two ZnC3H12(N3O)3 clusters. In each ZnC3H12(N3O)3 cluster, Zn2+ is bonded in an octahedral geometry to three N+0.56- and three O2- atoms. There are a spread of Zn–N bond distances ranging from 2.18–2.22 Å. There are a spread of Zn–O bond distances ranging from 2.09–2.16 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.56- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.56- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.28 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.56- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. There are nine inequivalent N+0.56- sites. In the first N+0.56- site, N+0.56- is bonded in a 3-coordinate geometry to one C4+, one N+0.56-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.02 Å. In the second N+0.56- site, N+0.56- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the third N+0.56- site, N+0.56- is bonded in a 3-coordinate geometry to one C4+, one N+0.56-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.04 Å. In the fourth N+0.56- site, N+0.56- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the fifth N+0.56- site, N+0.56- is bonded in a 3-coordinate geometry to one C4+, one N+0.56-, and one H1+ atom. The N–N bond length is 1.40 Å. The N–H bond length is 1.02 Å. In the sixth N+0.56- site, N+0.56- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the seventh N+0.56- site, N+0.56- is bonded in a distorted water-like geometry to one Zn2+, one N+0.56-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the eighth N+0.56- site, N+0.56- is bonded in a distorted water-like geometry to one Zn2+, one N+0.56-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the ninth N+0.56- site, N+0.56- is bonded in a distorted water-like geometry to one Zn2+, one N+0.56-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.56- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoB10H23C13 by Materials Project

CoB6C11H17(BH)4(CH)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, four methane molecules, and two CoB6C11H17 clusters. In each CoB6C11H17 cluster, Co1+ is bonded in a 7-coordinate geometry to seven C4- atoms. There are a spread of Co–C bond distances ranging from 2.03–2.26 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two C4- and one H+0.91+ atom. There is one shorter (1.55 Å) and one longer (1.70 Å) B–C bond length. The B–H bond length is 1.20 Å. In the second B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.55 Å. The B–H bond length is 1.21 Å. In the third B3+ site, B3+ is bonded in a water-like geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the fourth B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.69 Å. The B–H bond length is 1.19 Å. In the fifth B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.20 Å. In the sixth B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.68 Å. The B–H bond length is 1.19 Å. There are eleven inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to one Co1+, three B3+, and one C4- atom. The C–C bond length is 1.51 Å. In the second C4- site, C4- is bonded in a 6-coordinate geometry to one Co1+, four B3+, and one C4- atom. The C–C bond length is 1.52 Å. In the third C4- site, C4- is bonded in a trigonal non-coplanar geometry to one C4- and three H+0.91+ atoms. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded in a 4-coordinate geometry to one Co1+ and three C4- atoms. There are a spread of C–C bond distances ranging from 1.42–1.45 Å. In the fifth C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+, one C4-, and one H+0.91+ atom. The C–H bond length is 1.09 Å. In the sixth C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+ and one H+0.91+ atom. The C–H bond length is 1.09 Å. In the seventh C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+, one C4-, and one H+0.91+ atom. The C–C bond length is 1.44 Å. The C–H bond length is 1.09 Å. In the eighth C4- site, C4- is bonded in a 3-coordinate geometry to one Co1+ and three C4- atoms. The C–C bond length is 1.42 Å. In the ninth C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one H+0.91+ atom. The C–H bond length is 1.09 Å. In the tenth C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one H+0.91+ atom. The C–H bond length is 1.09 Å. In the eleventh C4- site, C4- is bonded in a trigonal non-coplanar geometry to one C4- and three H+0.91+ atoms. All C–H bond lengths are 1.10 Å. There are seventeen inequivalent H+0.91+ sites. In the first H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the second H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the third H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the fifth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the sixth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the eighth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the ninth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the tenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd23Cd4Rh7 by Materials Project

Nd23Rh7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to four Rh and one Cd atom. There are two shorter (2.87 Å) and two longer (3.62 Å) Nd–Rh bond lengths. The Nd–Cd bond length is 3.38 Å. In the second Nd site, Nd is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.47 Å) and one longer (3.62 Å) Nd–Rh bond lengths. Both Nd–Cd bond lengths are 3.40 Å. In the third Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.85 Å) and one longer (2.89 Å) Nd–Rh bond lengths. Both Nd–Cd bond lengths are 3.66 Å. In the fourth Nd site, Nd is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.96 Å) and one longer (3.04 Å) Nd–Rh bond lengths. In the fifth Nd site, Nd is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Nd–Rh bond lengths. There are two shorter (3.53 Å) and one longer (3.58 Å) Nd–Cd bond lengths. In the sixth Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both Nd–Rh bond lengths are 2.89 Å. There are one shorter (3.65 Å) and one longer (3.66 Å) Nd–Cd bond lengths. In the seventh Nd site, Nd is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both Nd–Rh bond lengths are 3.62 Å. The Nd–Cd bond length is 3.36 Å. In the eighth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Nd–Rh bond lengths are 2.92 Å. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All Nd–Rh bond lengths are 2.91 Å. All Nd–Cd bond lengths are 3.53 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to eight Nd atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to nine Nd atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine Nd atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Nd and three Cd atoms to form a mixture of distorted face and corner-sharing CdNd9Cd3 cuboctahedra. There are one shorter (3.18 Å) and two longer (3.23 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to nine Nd and three equivalent Cd atoms to form distorted face-sharing CdNd9Cd3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YEr(SnPd2)2 by Materials Project

ErY(Pd2Sn)2 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. There are two shorter (2.92 Å) and six longer (2.94 Å) Er–Pd bond lengths. All Er–Sn bond lengths are 3.39 Å. Y is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. There are two shorter (2.94 Å) and six longer (2.95 Å) Y–Pd bond lengths. All Y–Sn bond lengths are 3.39 Å. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Er, one Y, and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.95 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to one Er, three equivalent Y, and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.94 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to one Er, three equivalent Y, and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.94 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Er, one Y, and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.95 Å) Pd–Sn bond lengths. In the fifth Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Er, one Y, and four equivalent Sn atoms. All Pd–Er bond lengths are 2.94 Å. The Pd–Y bond length is 2.94 Å. There are one shorter (2.92 Å) and three longer (2.95 Å) Pd–Sn bond lengths. In the sixth Pd site, Pd is bonded in a body-centered cubic geometry to one Er, three equivalent Y, and four equivalent Sn atoms. The Pd–Er bond length is 2.92 Å. All Pd–Y bond lengths are 2.95 Å. All Pd–Sn bond lengths are 2.94 Å. Sn is bonded in a distorted body-centered cubic geometry to three equivalent Er, three equivalent Y, and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMgH5(SO5)2 by Materials Project

KMgH5SO9SO crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one sulfur monoxide molecule and one KMgH5SO9 ribbon oriented in the (1, 0, 0) direction. In the KMgH5SO9 ribbon, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) K–O bond lengths. Mg2+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.16 Å. There are five 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 1.00 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 linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.38 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. S6+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.53 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.33 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one O2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V9Ga2Sn by Materials Project

V9Ga2Sn crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Sn atoms. There are one shorter (2.32 Å) and one longer (2.57 Å) V–V bond lengths. Both V–Ga bond lengths are 2.67 Å. Both V–Sn bond lengths are 2.74 Å. In the second V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Sn atoms. The V–V bond length is 2.32 Å. Both V–Ga bond lengths are 2.70 Å. Both V–Sn bond lengths are 2.75 Å. In the third V site, V is bonded in a 6-coordinate geometry to six V and four Ga atoms. There are one shorter (2.33 Å) and four longer (2.99 Å) V–V bond lengths. There are two shorter (2.69 Å) and two longer (2.73 Å) V–Ga bond lengths. In the fourth V site, V is bonded in a 6-coordinate geometry to ten V and four Ga atoms. There are a spread of V–V bond distances ranging from 2.31–2.84 Å. There are two shorter (2.70 Å) and two longer (2.71 Å) V–Ga bond lengths. In the fifth V site, V is bonded in a 6-coordinate geometry to two equivalent V, two Ga, and two equivalent Sn atoms. There are one shorter (2.33 Å) and one longer (2.53 Å) V–V bond lengths. There are one shorter (2.67 Å) and one longer (2.68 Å) V–Ga bond lengths. Both V–Sn bond lengths are 2.75 Å. In the sixth V site, V is bonded in a 6-coordinate geometry to four V, three Ga, and one Sn atom. There are one shorter (2.35 Å) and one longer (2.53 Å) V–V bond lengths. There are one shorter (2.64 Å) and two longer (2.70 Å) V–Ga bond lengths. The V–Sn bond length is 2.76 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Ga, and two equivalent Sn atoms. There are one shorter (2.33 Å) and one longer (2.54 Å) V–V bond lengths. Both V–Ga bond lengths are 2.69 Å. Both V–Sn bond lengths are 2.76 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share edges with six GaV12 cuboctahedra, faces with four equivalent GaV12 cuboctahedra, and faces with four equivalent SnV12 cuboctahedra. In the second Ga site, Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share edges with six GaV12 cuboctahedra and faces with eight equivalent SnV12 cuboctahedra. In the third Ga site, Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share edges with two equivalent SnV12 cuboctahedra, edges with four equivalent GaV12 cuboctahedra, and faces with eight equivalent GaV12 cuboctahedra. Sn is bonded to twelve V atoms to form SnV12 cuboctahedra that share an edgeedge with one GaV12 cuboctahedra, edges with five equivalent SnV12 cuboctahedra, and faces with eight GaV12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5P3H48C4N(O9F)3 by Materials Project

Na3(H2O)10Na2PH14O10FN(CH3)4H2O(PO3F)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four fluorophosphoric acid molecules; two tetramethylammonium molecules; two water molecules; two Na2PH14O10F ribbons oriented in the (1, 0, 0) direction; and one Na3(H2O)10 ribbon oriented in the (0, 1, 0) direction. In each Na2PH14O10F ribbon, there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.54 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.78 Å. P is bonded in a tetrahedral geometry to three O and one F atom. There is two shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. The P–F bond length is 1.62 Å. There are fourteen 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 one O atom. The H–O bond length is 1.00 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 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 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 0.99 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 0.98 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a water-like geometry to two Na and two H atoms. In the fifth O site, O is bonded in a 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 two Na and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. F is bonded in a single-bond geometry to one P atom. In the Na3(H2O)10 ribbon, there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form a mixture of distorted edge, face, and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Na–O bond distances ranging from 2.35–2.68 Å. In the second Na site, Na is bonded to six O atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.44 Å. In the third Na site, Na is bonded to six O atoms to form a mixture of distorted edge, face, and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Na–O bond distances ranging from 2.32–2.62 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 0.99 Å. In the second 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 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 0.99 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 1.00 Å. In the seventh 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 eighth 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 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 0.99 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 1.00 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fifteenth 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 sixteenth 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 seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the nineteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twentieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 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 two Na and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. In the fifth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to three 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 one Na and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSi4As2(H3C)12 by Materials Project

ZnSi4As2(CH3)12 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ZnSi4As2(CH3)12 cluster. Zn2+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of Zn–As bond distances ranging from 2.43–2.59 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.40 Å. In the second Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. All Si–C bond lengths are 1.89 Å. The Si–As bond length is 2.38 Å. In the third Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.41 Å. In the fourth Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.38 Å. There are twelve inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsZn2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsZn2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsZn2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsZn2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the ninth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsZn2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the tenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eleventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsZn2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the twelfth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Si4+ atoms. In the second As3- site, As3- is bonded to two equivalent Zn2+ and two Si4+ atoms to form AsZn2Si2 tetrahedra that share corners with six CSiH3 tetrahedra and an edgeedge with one AsZn2Si2 tetrahedra. There are thirty-six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. 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 C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAlSi2H2O7 by Materials Project

Na(Si2Al)O6H2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two oxosilanol molecules and one Na4Al4Si7(H4O13)2 sheet oriented in the (1, 0, 0) direction. In the Na4Al4Si7(H4O13)2 sheet, there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two Al3+, one H1+, and two O2- atoms. There are one shorter (2.32 Å) and one longer (2.41 Å) Na–Al bond lengths. The Na–H bond length is 2.49 Å. There are one shorter (1.85 Å) and one longer (2.17 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one Al3+, one Si4+, one H1+, and six O2- atoms. The Na–Al bond length is 2.23 Å. The Na–Si bond length is 2.22 Å. The Na–H bond length is 2.05 Å. There are a spread of Na–O bond distances ranging from 2.06–2.81 Å. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one H1+ and two O2- atoms. The Na–H bond length is 1.82 Å. There are one shorter (2.30 Å) and one longer (3.01 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one H1+ and two O2- atoms. The Na–H bond length is 2.23 Å. There are one shorter (1.74 Å) and one longer (2.42 Å) Na–O bond lengths. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.53–2.19 Å. In the second Al3+ site, Al3+ is bonded in a 2-coordinate geometry to two Na1+ and four O2- atoms. There are a spread of Al–O bond distances ranging from 1.92–2.61 Å. In the third Al3+ site, Al3+ is bonded in a 6-coordinate geometry to one Na1+, one H1+, and four O2- atoms. The Al–H bond length is 2.02 Å. There are a spread of Al–O bond distances ranging from 2.15–2.38 Å. In the fourth Al3+ site, Al3+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.32–2.05 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.58 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.89 Å) and one longer (1.83 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.50–2.51 Å. In the fourth Si4+ site, Si4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.57–2.22 Å. In the fifth Si4+ site, Si4+ is bonded in a 1-coordinate geometry to one Na1+, one H1+, and four O2- atoms. The Si–H bond length is 1.88 Å. There are a spread of Si–O bond distances ranging from 1.65–2.35 Å. In the sixth Si4+ site, Si4+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.40–1.92 Å. In the seventh Si4+ site, Si4+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (2.02 Å) Si–O bond length. 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 0.76 Å. In the second H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one Na1+ and one O2- atom. The H–O bond length is 1.42 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.21 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. The H–H bond length is 0.91 Å. The H–O bond length is 0.87 Å. In the fifth H1+ site, H1+ is bonded in a 1-coordinate geometry to one Na1+, one Al3+, and one O2- atom. The H–O bond length is 1.78 Å. In the sixth H1+ site, H1+ is bonded in a water-like geometry to one Na1+ and one O2- atom. The H–O bond length is 1.25 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one H1+ and two O2- atoms. There is one shorter (0.62 Å) and one longer (1.67 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+, one Si4+, and one O2- atom. The H–O bond length is 1.29 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.65 Å. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two Si4+ and one O2- atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two H1+, and one O2- atom. The O–O bond length is 1.74 Å. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Si4+, and one O2- atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one Si4+, and one O2- atom. The O–O bond length is 1.50 Å. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Al3+, one Si4+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2FeCo17Si8 by Materials Project

Nd2FeCo17Si8 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are four shorter (3.23 Å) and four longer (3.24 Å) Nd–Si bond lengths. Fe2+ is bonded in a 12-coordinate geometry to four equivalent Co+1.41+ and four equivalent Si4- atoms. All Fe–Co bond lengths are 2.37 Å. All Fe–Si bond lengths are 2.33 Å. There are five inequivalent Co+1.41+ sites. In the first Co+1.41+ site, Co+1.41+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.31–2.43 Å. In the second Co+1.41+ site, Co+1.41+ is bonded to four Si4- atoms to form a mixture of distorted edge and corner-sharing CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.31–2.43 Å. In the third Co+1.41+ site, Co+1.41+ is bonded in a 7-coordinate geometry to one Fe2+, two equivalent Co+1.41+, and four Si4- atoms. Both Co–Co bond lengths are 2.33 Å. There are two shorter (2.47 Å) and two longer (2.53 Å) Co–Si bond lengths. In the fourth Co+1.41+ site, Co+1.41+ is bonded in a 4-coordinate geometry to two equivalent Co+1.41+ and four Si4- atoms. There are two shorter (2.47 Å) and two longer (2.54 Å) Co–Si bond lengths. In the fifth Co+1.41+ site, Co+1.41+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Si4- atoms. All Co–Si bond lengths are 2.32 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 12-coordinate geometry to two equivalent Nd3+, one Fe2+, and eight Co+1.41+ atoms. In the second Si4- site, Si4- is bonded in a 12-coordinate geometry to two equivalent Nd3+, nine Co+1.41+, and one Si4- atom. The Si–Si bond length is 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3W6C by Materials Project

W6Ni3C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eighteen inequivalent W sites. In the first W site, W is bonded in a 3-coordinate geometry to three Ni and one C atom. There are two shorter (2.67 Å) and one longer (2.93 Å) W–Ni bond lengths. The W–C bond length is 2.16 Å. In the second W site, W is bonded in a 2-coordinate geometry to four Ni atoms. There are a spread of W–Ni bond distances ranging from 2.67–2.98 Å. In the third W site, W is bonded in a 3-coordinate geometry to four Ni and one C atom. There are a spread of W–Ni bond distances ranging from 2.66–2.96 Å. The W–C bond length is 2.15 Å. In the fourth W site, W is bonded in a 2-coordinate geometry to four Ni and two equivalent C atoms. There are a spread of W–Ni bond distances ranging from 2.67–2.87 Å. Both W–C bond lengths are 2.13 Å. In the fifth W site, W is bonded in a 4-coordinate geometry to four Ni and two equivalent C atoms. There are a spread of W–Ni bond distances ranging from 2.66–2.88 Å. Both W–C bond lengths are 2.13 Å. In the sixth W site, W is bonded in a 2-coordinate geometry to four Ni and two equivalent C atoms. There are a spread of W–Ni bond distances ranging from 2.66–2.88 Å. Both W–C bond lengths are 2.13 Å. In the seventh W site, W is bonded in a 3-coordinate geometry to three Ni and one C atom. There are a spread of W–Ni bond distances ranging from 2.66–2.91 Å. The W–C bond length is 2.17 Å. In the eighth W site, W is bonded in a 1-coordinate geometry to four Ni and one C atom. There are a spread of W–Ni bond distances ranging from 2.67–2.97 Å. The W–C bond length is 2.16 Å. In the ninth W site, W is bonded in a 3-coordinate geometry to four Ni and one C atom. There are a spread of W–Ni bond distances ranging from 2.66–2.97 Å. The W–C bond length is 2.17 Å. In the tenth W site, W is bonded in a 2-coordinate geometry to four Ni and two C atoms. There are a spread of W–Ni bond distances ranging from 2.68–2.88 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) W–C bond lengths. In the eleventh W site, W is bonded in a 3-coordinate geometry to four Ni and one C atom. There are a spread of W–Ni bond distances ranging from 2.66–2.98 Å. The W–C bond length is 2.16 Å. In the twelfth W site, W is bonded in a 2-coordinate geometry to four Ni and two C atoms. There are a spread of W–Ni bond distances ranging from 2.67–2.89 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) W–C bond lengths. In the thirteenth W site, W is bonded in a 6-coordinate geometry to six Ni atoms. There are four shorter (2.44 Å) and two longer (2.45 Å) W–Ni bond lengths. In the fourteenth W site, W is bonded in a 6-coordinate geometry to six Ni atoms. All W–Ni bond lengths are 2.44 Å. In the fifteenth W site, W is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of W–Ni bond distances ranging from 2.43–2.45 Å. In the sixteenth W site, W is bonded in a 6-coordinate geometry to six Ni atoms. There are two shorter (2.44 Å) and four longer (2.45 Å) W–Ni bond lengths. In the seventeenth W site, W is bonded in a 6-coordinate geometry to six Ni atoms. There are four shorter (2.44 Å) and two longer (2.45 Å) W–Ni bond lengths. In the eighteenth W site, W is bonded in a 6-coordinate geometry to six Ni atoms. There are two shorter (2.44 Å) and four longer (2.45 Å) W–Ni bond lengths. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six W and three Ni atoms. All Ni–Ni bond lengths are 2.63 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to nine W and three Ni atoms. All Ni–Ni bond lengths are 2.66 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to nine W and three Ni atoms. There are one shorter (2.65 Å) and two longer (2.66 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to nine W and three Ni atoms. Both Ni–Ni bond lengths are 2.68 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to nine W and three Ni atoms. Both Ni–Ni bond lengths are 2.65 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to nine W and three Ni atoms. Both Ni–Ni bond lengths are 2.67 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to nine W and three Ni atoms. The Ni–Ni bond length is 2.68 Å. In the eighth Ni site, Ni is bonded in a 12-coordinate geometry to nine W and three Ni atoms. The Ni–Ni bond length is 2.67 Å. In the ninth Ni site, Ni is bonded in a 12-coordinate geometry to nine W and three Ni atoms. The Ni–Ni bond length is 2.66 Å. There are three inequivalent C sites. In the first C site, C is bonded to six W atoms to form corner-sharing CW6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. In the second C site, C is bonded to six W atoms to form corner-sharing CW6 octahedra. The corner-sharing octahedral tilt angles are 41°. In the third C site, C is bonded to six W atoms to form corner-sharing CW6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2NiH12(SeO7)2 by Materials Project

NiTl2H12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.04 Å) and four longer (2.10 Å) Ni–O bond lengths. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.82–3.18 Å. 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 (1.69 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Tl1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSmFe17N3 by Materials Project

SmNdFe17N3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.11 Å) and three longer (3.35 Å) Sm–Fe bond lengths. All Sm–N bond lengths are 2.50 Å. Nd is bonded in a distorted trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.12 Å) and three longer (3.35 Å) Nd–Fe bond lengths. All Nd–N bond lengths are 2.54 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. There are two shorter (2.48 Å) and one longer (2.66 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. There are two shorter (2.48 Å) and one longer (2.67 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. There are two shorter (2.45 Å) and two longer (2.73 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.90 Å. In the fourth Fe site, Fe is bonded to one Sm, one Nd, and ten Fe atoms to form distorted FeNdSmFe10 cuboctahedra that share corners with four equivalent FeNdSmFe10 cuboctahedra, corners with two equivalent NNdSmFe4 octahedra, faces with four equivalent FeNdSmFe10 cuboctahedra, and faces with four equivalent NNdSmFe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are one shorter (2.67 Å) and one longer (2.68 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.36 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. N is bonded to one Sm, one Nd, and four Fe atoms to form NNdSmFe4 octahedra that share corners with two equivalent FeNdSmFe10 cuboctahedra, corners with four equivalent NNdSmFe4 octahedra, and faces with four equivalent FeNdSmFe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SO4F by Materials Project

Na3SO4F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are thirteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form NaO4F2 octahedra that share corners with four equivalent NaO4F2 octahedra, corners with four SO4 tetrahedra, and edges with two equivalent NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 8–89°. There are two shorter (2.38 Å) and two longer (2.52 Å) Na–O bond lengths. Both Na–F bond lengths are 2.37 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.44–3.04 Å. There are one shorter (2.27 Å) and one longer (2.61 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share corners with three NaO4F2 octahedra, corners with four SO4 tetrahedra, edges with four NaO4F2 octahedra, and faces with two equivalent NaO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 17–74°. There are two shorter (2.39 Å) and two longer (2.61 Å) Na–O bond lengths. There are one shorter (2.26 Å) and one longer (2.33 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.54 Å. There are one shorter (2.35 Å) and one longer (2.39 Å) Na–F bond lengths. In the fifth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share corners with three NaO4F2 octahedra, corners with four SO4 tetrahedra, edges with two equivalent NaO4F2 octahedra, and faces with two equivalent NaO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 17–77°. There are a spread of Na–O bond distances ranging from 2.39–2.52 Å. There are one shorter (2.35 Å) and one longer (2.41 Å) Na–F bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.96 Å. There are one shorter (2.28 Å) and one longer (2.72 Å) Na–F bond lengths. In the seventh Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form distorted NaO4F2 octahedra that share corners with two equivalent NaO4F2 octahedra, corners with two equivalent NaO4F2 pentagonal pyramids, corners with four SO4 tetrahedra, edges with four NaO4F2 octahedra, and faces with two equivalent NaO4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 77°. There are two shorter (2.47 Å) and two longer (2.52 Å) Na–O bond lengths. Both Na–F bond lengths are 2.25 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.47 Å. There are one shorter (2.32 Å) and one longer (2.63 Å) Na–F bond lengths. In the ninth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share corners with four NaO4F2 octahedra, corners with four SO4 tetrahedra, edges with three NaO4F2 octahedra, and a faceface with one NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 12–77°. There are a spread of Na–O bond distances ranging from 2.34–2.48 Å. There are one shorter (2.34 Å) and one longer (2.44 Å) Na–F bond lengths. In the tenth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share corners with three NaO4F2 octahedra, corners with four SO4 tetrahedra, edges with two NaO4F2 octahedra, and a faceface with one NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 8–89°. There are a spread of Na–O bond distances ranging from 2.41–2.58 Å. There are one shorter (2.33 Å) and one longer (2.48 Å) Na–F bond lengths. In the eleventh Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form NaO4F2 octahedra that share corners with two NaO4F2 octahedra, corners with four SO4 tetrahedra, and edges with three NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 20–74°. There are a spread of Na–O bond distances ranging from 2.41–2.51 Å. There are one shorter (2.35 Å) and one longer (2.36 Å) Na–F bond lengths. In the twelfth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.72 Å. There are one shorter (2.37 Å) and one longer (2.41 Å) Na–F bond lengths. In the thirteenth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 pentagonal pyramids that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one NaO4F2 pentagonal pyramid, corners with four SO4 tetrahedra, faces with three NaO4F2 octahedra, and a faceface with one NaO4F2 pentagonal pyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Na–O bond distances ranging from 2.39–2.48 Å. There are one shorter (2.34 Å) and one longer (2.47 Å) Na–F bond lengths. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with seven NaO4F2 octahedra and corners with two equivalent NaO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–62°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with eight NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with seven NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three NaO4F2 octahedra and corners with four equivalent NaO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–56°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with nine NaO4F2 octahedra and corners with two equivalent NaO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–65°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted ONa3S tetrahedra that share corners with six FNa6 octahedra. The corner-sharing octahedra tilt angles range from 13–66°. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted ONa3S tetrahedra that share corners with six FNa6 octahedra. The corner-sharing octahedra tilt angles range from 14–64°. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted ONa3S tetrahedra that share corners with four FNa6 octahedra. The corner-sharing octahedra tilt angles range from 8–71°. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to six Na1+ atoms to form FNa6 octahedra that share corners with three FNa6 octahedra, a cornercorner with one ONa3S tetrahedra, and a faceface with one FNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second F1- site, F1- is bonded to six Na1+ atoms to form distorted FNa6 octahedra that share corners with three ONa3S tetrahedra and a faceface with one FNa6 octahedra. In the third F1- site, F1- is bonded in a 6-coordinate geometry to six Na1+ atoms. In the fourth F1- site, F1- is bonded to six Na1+ atoms to form distorted FNa6 octahedra that share corners with two equivalent FNa6 octahedra, corners with three ONa3S tetrahedra, and a faceface with one FNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth F1- site, F1- is bonded to six Na1+ atoms to form distorted FNa6 octahedra that share a cornercorner with one FNa6 octahedra, corners with three ONa3S tetrahedra, and a faceface with one FNa6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the sixth F1- site, F1- is bonded to six Na1+ atoms to form FNa6 octahedra that share corners with six ONa3S tetrahedra and faces with two FNa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PNO by Materials Project

PON1 is quartz (alpha)-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.57 Å) and one longer (1.58 Å) P–N bond length. Both P–O bond lengths are 1.61 Å. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.58 Å) P–N bond length. Both P–O bond lengths are 1.61 Å. In the third P5+ site, P5+ is bonded to one N3- and three O2- atoms to form corner-sharing PNO3 tetrahedra. The P–N bond length is 1.55 Å. All P–O bond lengths are 1.58 Å. In the fourth P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.57 Å) P–N bond length. There is one shorter (1.59 Å) and one longer (1.66 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.57 Å) P–N bond length. Both P–O bond lengths are 1.62 Å. In the sixth P5+ site, P5+ is bonded to three N3- and one O2- atom to form corner-sharing PN3O tetrahedra. There is two shorter (1.59 Å) and one longer (1.60 Å) P–N bond length. The P–O bond length is 1.64 Å. In the seventh P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.57 Å) P–N bond length. Both P–O bond lengths are 1.64 Å. In the eighth P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.58 Å) P–N bond length. Both P–O bond lengths are 1.62 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsP3H18C6(SO)6 by Materials Project

C6AsP3H18(SO)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two C6AsP3H18(SO)6 clusters. there are six inequivalent C1- sites. In the first C1- site, C1- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the second C1- site, C1- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the third C1- site, C1- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the fourth C1- site, C1- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the fifth C1- site, C1- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the sixth C1- site, C1- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. As3- is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.37–2.40 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two S2- and two O2- atoms to form distorted PS2O2 tetrahedra that share corners with two CH3O tetrahedra. There are one shorter (1.97 Å) and one longer (2.06 Å) P–S bond lengths. Both P–O bond lengths are 1.60 Å. In the second P5+ site, P5+ is bonded to two S2- and two O2- atoms to form distorted PS2O2 tetrahedra that share corners with two CH3O tetrahedra. There are one shorter (1.96 Å) and one longer (2.07 Å) P–S bond lengths. There is one shorter (1.60 Å) and one longer (1.61 Å) P–O bond length. In the third P5+ site, P5+ is bonded to two S2- and two O2- atoms to form distorted PS2O2 tetrahedra that share corners with two CH3O tetrahedra. There are one shorter (1.96 Å) and one longer (2.07 Å) P–S bond lengths. There is one shorter (1.60 Å) and one longer (1.61 Å) P–O bond length. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one As3- and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one As3- and one P5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fifth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the sixth S2- site, S2- is bonded in an L-shaped geometry to one As3- and one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3C9SO9 by Materials Project

Co3C9SO9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Co3C9SO9 clusters. In two of the Co3C9SO9 clusters, there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There is one shorter (1.78 Å) and two longer (1.79 Å) Co–C bond length. The Co–S bond length is 2.16 Å. In the second Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There are a spread of Co–C bond distances ranging from 1.78–1.80 Å. The Co–S bond length is 2.15 Å. In the third Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There are a spread of Co–C bond distances ranging from 1.78–1.80 Å. The Co–S bond length is 2.16 Å. There are nine inequivalent C+1.56+ sites. In the first C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 6-coordinate geometry to three Co2+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In two of the Co3C9SO9 clusters, there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There is one shorter (1.77 Å) and two longer (1.80 Å) Co–C bond length. The Co–S bond length is 2.15 Å. In the second Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There is two shorter (1.78 Å) and one longer (1.79 Å) Co–C bond length. The Co–S bond length is 2.17 Å. In the third Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There are a spread of Co–C bond distances ranging from 1.77–1.80 Å. The Co–S bond length is 2.16 Å. There are nine inequivalent C+1.56+ sites. In the first C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 3-coordinate geometry to three Co2+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCaU2O8 by Materials Project

SrCaU2O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.53 Å) and two longer (2.62 Å) Sr–O bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ca–O bond lengths are 2.47 Å. U6+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.99–2.32 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three equivalent U6+ atoms to form distorted OSrU3 tetrahedra that share corners with sixteen OCa3U tetrahedra and edges with six OSr3U tetrahedra. In the second O2- site, O2- is bonded to one Ca2+ and three equivalent U6+ atoms to form a mixture of distorted edge and corner-sharing OCaU3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Sr2+ and one U6+ atom to form distorted OSr3U tetrahedra that share corners with sixteen OSrU3 tetrahedra and edges with six OSr3U tetrahedra. The O–U bond length is 1.99 Å. In the fourth O2- site, O2- is bonded to three equivalent Ca2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OCa3U tetrahedra. In the fifth O2- site, O2- is bonded to three equivalent Sr2+ and one U6+ atom to form distorted OSr3U tetrahedra that share corners with sixteen OSrU3 tetrahedra and edges with six OSr3U tetrahedra. The O–U bond length is 1.99 Å. In the sixth O2- site, O2- is bonded to three equivalent Ca2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OCa3U tetrahedra. All O–Ca bond lengths are 2.47 Å. The O–U bond length is 1.99 Å. In the seventh O2- site, O2- is bonded to three equivalent Sr2+ and one U6+ atom to form distorted OSr3U tetrahedra that share corners with sixteen OSrU3 tetrahedra and edges with six OSr3U tetrahedra. All O–Sr bond lengths are 2.53 Å.

36 MATERIALS SCIENCE↗