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DOE OSTI2020

Materials Data on Li3Nb7O19 by Materials Project

Li3Nb7O19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.88 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share a cornercorner with one NbO6 octahedra, corners with three equivalent NbO7 pentagonal bipyramids, and edges with four equivalent NbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–O bond distances ranging from 1.94–2.48 Å. In the second Nb5+ site, Nb5+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. All Nb–O bond lengths are 2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ta7O19 by Materials Project

Li3Ta7O19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.87 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with three equivalent TaO7 pentagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ta–O bond distances ranging from 1.93–2.47 Å. In the second Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Os(Cl2O)2 by Materials Project

K2Os(OCl2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All K–Cl bond lengths are 3.37 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All K–Cl bond lengths are 3.37 Å. There are two inequivalent Os6+ sites. In the first Os6+ site, Os6+ is bonded in a distorted octahedral geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Os–O bond lengths are 1.76 Å. All Os–Cl bond lengths are 2.42 Å. In the second Os6+ site, Os6+ is bonded in a distorted octahedral geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Os–O bond lengths are 1.76 Å. All Os–Cl bond lengths are 2.42 Å. O2- is bonded in a single-bond geometry to one Os6+ atom. Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Os6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Ag2Bi2S3Cl8 by Materials Project

Ag2Al2Bi2S3Cl8 crystallizes in the hexagonal P-62c space group. The structure is two-dimensional and consists of two Ag2Al2Bi2S3Cl8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Ag–S bond lengths are 2.53 Å. In the second Ag1+ site, Ag1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Ag–S bond lengths are 2.51 Å. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent BiS3Cl3 octahedra. The corner-sharing octahedral tilt angles are 67°. There are one shorter (2.12 Å) and three longer (2.18 Å) Al–Cl bond lengths. Bi3+ is bonded to three equivalent S2- and three equivalent Cl1- atoms to form distorted BiS3Cl3 octahedra that share corners with three equivalent AlCl4 tetrahedra and a faceface with one BiS3Cl3 octahedra. All Bi–S bond lengths are 2.67 Å. All Bi–Cl bond lengths are 3.24 Å. S2- is bonded to two Ag1+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SAg2Bi2 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S by Materials Project

S is alpha-like structured and crystallizes in the monoclinic P2 space group. The structure is one-dimensional and consists of eight S ribbons oriented in the (1, 0, 0) direction. there are six inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two equivalent S atoms. Both S–S bond lengths are 2.07 Å. In the second S site, S is bonded in a water-like geometry to two equivalent S atoms. Both S–S bond lengths are 2.07 Å. In the third S site, S is bonded in a water-like geometry to two S atoms. Both S–S bond lengths are 2.07 Å. In the fourth S site, S is bonded in a water-like geometry to two S atoms. In the fifth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the sixth S site, S is bonded in a water-like geometry to two S atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is quartz (beta)-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6O5F19 by Materials Project

(VOF3)4V2OF7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one V2OF7 sheet oriented in the (0, 0, 1) direction and two VOF3 sheets oriented in the (0, 0, 1) direction. In the V2OF7 sheet, there are two inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.63 Å. There are a spread of V–F bond distances ranging from 1.76–1.97 Å. In the second V+4.83+ site, V+4.83+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The V–O bond length is 2.13 Å. There are a spread of V–F bond distances ranging from 1.77–2.04 Å. O2- is bonded in a 2-coordinate geometry to two V+4.83+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.83+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.83+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In each VOF3 sheet, there are two inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.65 Å) and one longer (2.15 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–2.38 Å. In the second V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.64 Å) and one longer (2.07 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–1.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.83+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two V+4.83+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two V+4.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd5(FeB3)2 by Materials Project

Nd5Fe2B6 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three neodymium molecules and three Nd2FeB3 sheets oriented in the (0, 0, 1) direction. In each Nd2FeB3 sheet, there are two inequivalent Nd+2.80+ sites. In the first Nd+2.80+ site, Nd+2.80+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Nd–B bond lengths are 2.73 Å. In the second Nd+2.80+ site, Nd+2.80+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Nd–B bond lengths are 2.75 Å. Fe2+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Fe–B bond lengths are 2.13 Å. B3- is bonded in a 9-coordinate geometry to four Nd+2.80+, two equivalent Fe2+, and three equivalent B3- atoms. All B–B bond lengths are 1.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5(CoB3)2 by Materials Project

Pr(Pr2CoB3)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three praseodymium molecules and three Pr2CoB3 sheets oriented in the (0, 0, 1) direction. In each Pr2CoB3 sheet, there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Pr–B bond lengths are 2.76 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Pr–B bond lengths are 2.79 Å. Co+1.50+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Co–B bond lengths are 2.12 Å. B3- is bonded in a 9-coordinate geometry to four Pr3+, two equivalent Co+1.50+, and three equivalent B3- atoms. All B–B bond lengths are 1.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV4OF11 by Materials Project

LiV4OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.96 Å. There are a spread of Li–F bond distances ranging from 1.96–2.53 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.96 Å. There are a spread of Li–F bond distances ranging from 1.97–2.51 Å. There are eight inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–44°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 1.98–2.08 Å. In the second V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 1.99–2.09 Å. In the third V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of V–F bond distances ranging from 1.96–2.00 Å. In the fourth V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of V–F bond distances ranging from 1.96–1.99 Å. In the fifth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–44°. The V–O bond length is 1.87 Å. There are a spread of V–F bond distances ranging from 1.98–2.09 Å. In the sixth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 1.99–2.09 Å. In the seventh V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of V–F bond distances ranging from 1.96–2.02 Å. In the eighth V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of V–F bond distances ranging from 1.97–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two V3+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the tenth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the eighteenth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the twentieth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the twenty-second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAg3H6C6(N2O)3 by Materials Project

TbAg3C6H6(N2O)3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to six equivalent N3- and three equivalent O2- atoms. All Tb–N bond lengths are 2.52 Å. All Tb–O bond lengths are 2.44 Å. Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.06 Å. C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a 1-coordinate geometry to one Tb3+ and one C2+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to one Tb3+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsC2N(OF3)2 by Materials Project

C2AsN(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2AsN(OF3)2 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one N3-, one O2-, and one F1- atom. The C–N bond length is 1.34 Å. The C–O bond length is 1.24 Å. The C–F bond length is 1.32 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.24 Å. The C–O bond length is 1.16 Å. As5+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The As–O bond length is 2.07 Å. There are a spread of As–F bond distances ranging from 1.74–1.76 Å. N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one C4+ and one As5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3BiO3 by Materials Project

Li3BiO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 1.91 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.02 Å. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.06 Å. Bi3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.16 Å. O2- is bonded in a 4-coordinate geometry to three Li1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4V3Fe25B2 by Materials Project

Nd4V3Fe25B2 is beta Uranium-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to two equivalent Nd and fourteen Fe atoms. Both Nd–Nd bond lengths are 3.74 Å. There are a spread of Nd–Fe bond distances ranging from 3.05–3.26 Å. In the second Nd site, Nd is bonded in a 5-coordinate geometry to one V and thirteen Fe atoms. The Nd–V bond length is 3.14 Å. There are a spread of Nd–Fe bond distances ranging from 3.04–3.26 Å. In the third Nd site, Nd is bonded in a 1-coordinate geometry to three Nd, one V, fifteen Fe, and one B atom. The Nd–Nd bond length is 3.54 Å. The Nd–V bond length is 3.17 Å. There are a spread of Nd–Fe bond distances ranging from 3.07–3.41 Å. The Nd–B bond length is 2.86 Å. In the fourth Nd site, Nd is bonded in a 1-coordinate geometry to twelve Fe and one B atom. There are a spread of Nd–Fe bond distances ranging from 3.13–3.40 Å. The Nd–B bond length is 2.83 Å. There are five inequivalent V sites. In the first V site, V is bonded in a 9-coordinate geometry to two Nd, one V, and eleven Fe atoms. The V–V bond length is 2.85 Å. There are a spread of V–Fe bond distances ranging from 2.62–2.81 Å. In the second V site, V is bonded in a 2-coordinate geometry to two equivalent V, six Fe, and two equivalent B atoms. There are two shorter (2.44 Å) and four longer (2.52 Å) V–Fe bond lengths. Both V–B bond lengths are 2.20 Å. In the third V site, V is bonded in a 2-coordinate geometry to eight Fe and two equivalent B atoms. There are a spread of V–Fe bond distances ranging from 2.43–2.74 Å. Both V–B bond lengths are 2.23 Å. In the fourth V site, V is bonded in a 2-coordinate geometry to eight Fe and two equivalent B atoms. There are a spread of V–Fe bond distances ranging from 2.42–2.74 Å. Both V–B bond lengths are 2.24 Å. In the fifth V site, V is bonded in a 2-coordinate geometry to four Fe and two equivalent B atoms. There are two shorter (2.43 Å) and two longer (2.74 Å) V–Fe bond lengths. Both V–B bond lengths are 2.22 Å. There are seventeen inequivalent Fe sites. In the first Fe site, Fe is bonded to three Nd, three V, and six Fe atoms to form distorted FeNd3V3Fe6 cuboctahedra that share corners with fourteen FeNd3V2Fe7 cuboctahedra, edges with two equivalent FeNd2Fe10 cuboctahedra, and faces with eleven FeNd4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.75 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Nd, one V, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.75 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Nd, one V, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.75 Å. In the fourth Fe site, Fe is bonded to three Nd, two V, and seven Fe atoms to form distorted FeNd3V2Fe7 cuboctahedra that share corners with fourteen FeNd4Fe8 cuboctahedra, edges with two equivalent FeNd2Fe10 cuboctahedra, and faces with eleven FeNd3V2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.68 Å. In the fifth Fe site, Fe is bonded to two Nd, one V, and nine Fe atoms to form distorted FeNd2VFe9 cuboctahedra that share corners with nine FeNd3V2Fe7 cuboctahedra, an edgeedge with one FeNd2VFe9 cuboctahedra, and faces with eleven FeNd3V2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.63 Å. In the sixth Fe site, Fe is bonded to two Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with eight FeNd4Fe8 cuboctahedra, edges with two FeNd3V2Fe7 cuboctahedra, and faces with seven FeNd4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.67 Å. In the seventh Fe site, Fe is bonded to two Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with eight FeNd2VFe9 cuboctahedra, edges with two FeNd2Fe10 cuboctahedra, and faces with seven FeNd4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.68 Å. In the eighth Fe site, Fe is bonded to two Nd, one V, and nine Fe atoms to form distorted FeNd2VFe9 cuboctahedra that share corners with nine FeNd3V2Fe7 cuboctahedra, an edgeedge with one FeNd2VFe9 cuboctahedra, and faces with eleven FeNd3V2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.67 Å. In the ninth Fe site, Fe is bonded in a distorted single-bond geometry to two Nd, one V, six Fe, and one B atom. There are one shorter (2.57 Å) and one longer (2.80 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.09 Å. In the tenth Fe site, Fe is bonded in a distorted single-bond geometry to one Nd, one V, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.59–2.78 Å. The Fe–B bond length is 2.09 Å. In the eleventh Fe site, Fe is bonded in a distorted single-bond geometry to two Nd, one V, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.58–2.78 Å. The Fe–B bond length is 2.10 Å. In the twelfth Fe site, Fe is bonded in a distorted single-bond geometry to one Nd, two V, six Fe, and one B atom. There are one shorter (2.56 Å) and one longer (2.73 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.10 Å. In the thirteenth Fe site, Fe is bonded to four Nd and eight Fe atoms to form FeNd4Fe8 cuboctahedra that share corners with sixteen FeNd3V2Fe7 cuboctahedra and faces with ten FeNd2VFe9 cuboctahedra. In the fourteenth Fe site, Fe is bonded to four Nd and eight Fe atoms to form a mixture of corner and face-sharing FeNd4Fe8 cuboctahedra. In the fifteenth Fe site, Fe is bonded in a 3-coordinate geometry to two Nd, one V, and eleven Fe atoms. In the sixteenth Fe site, Fe is bonded in a 3-coordinate geometry to two Nd, one V, and eleven Fe atoms. In the seventeenth Fe site, Fe is bonded in a 3-coordinate geometry to two Nd, one V, and eleven Fe atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to one Nd, two V, and four Fe atoms. In the second B site, B is bonded in a 7-coordinate geometry to one Nd, two V, and four Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBHC3OF9 by Materials Project

CsBC3HOF9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to three equivalent O2- and nine F1- atoms. All Cs–O bond lengths are 3.20 Å. There are a spread of Cs–F bond distances ranging from 3.29–3.64 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form face-sharing CsF12 cuboctahedra. There are six shorter (3.61 Å) and six longer (3.62 Å) Cs–F bond lengths. B3+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.47 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) C–F bond length. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) C–F bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a water-like geometry to two equivalent Cs1+, one B3+, and one H1+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one C2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdH6(SO4)4 by Materials Project

CdH6(S2O7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one CdH6(S2O7)2 framework. In the CdH6(S2O7)2 framework, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.46 Å. There are three 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 linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 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 1.01 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.82 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of S–O bond distances ranging from 1.43–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrN2 by Materials Project

CrN2 is Low Tridymite-like structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.73 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) Cr–N bond length. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.74 Å) Cr–N bond length. In the fourth Cr6+ site, Cr6+ is bonded to four equivalent N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.73 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the seventh N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3V3(Ni10B3)4 by Materials Project

Ta3V3(Ni10B3)4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Ni atoms to form distorted face-sharing TaNi12 cuboctahedra. All Ta–Ni bond lengths are 2.55 Å. In the second Ta site, Ta is bonded to twelve Ni atoms to form distorted face-sharing TaNi12 cuboctahedra. There are three shorter (2.54 Å) and nine longer (2.55 Å) Ta–Ni bond lengths. In the third Ta site, Ta is bonded to sixteen Ni atoms to form distorted face-sharing TaNi16 tetrahedra. There are four shorter (2.48 Å) and twelve longer (2.88 Å) Ta–Ni bond lengths. There are three inequivalent V sites. In the first V site, V is bonded in a distorted tetrahedral geometry to four Ni atoms. There are one shorter (2.39 Å) and three longer (2.41 Å) V–Ni bond lengths. In the second V site, V is bonded in a distorted tetrahedral geometry to four Ni atoms. There are three shorter (2.39 Å) and one longer (2.40 Å) V–Ni bond lengths. In the third V site, V is bonded in a distorted tetrahedral geometry to four Ni atoms. There are one shorter (2.36 Å) and three longer (2.39 Å) V–Ni bond lengths. There are fourteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to two Ta and two B atoms. Both Ni–B bond lengths are 2.07 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Ta and two B atoms. Both Ni–B bond lengths are 2.06 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to two Ta and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to one Ta and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to two Ta and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to one Ta and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. In the seventh Ni site, Ni is bonded to one Ta and three B atoms to form distorted NiTaB3 tetrahedra that share corners with six NiTaB3 tetrahedra and edges with three NiVB3 tetrahedra. All Ni–B bond lengths are 2.11 Å. In the eighth Ni site, Ni is bonded to one V and three B atoms to form a mixture of edge and corner-sharing NiVB3 tetrahedra. There are one shorter (2.11 Å) and two longer (2.13 Å) Ni–B bond lengths. In the ninth Ni site, Ni is bonded to one V and three equivalent B atoms to form a mixture of edge and corner-sharing NiVB3 tetrahedra. All Ni–B bond lengths are 2.13 Å. In the tenth Ni site, Ni is bonded to one Ta and three equivalent B atoms to form NiTaB3 tetrahedra that share corners with six NiTaB3 tetrahedra and edges with three equivalent NiVB3 tetrahedra. All Ni–B bond lengths are 2.12 Å. In the eleventh Ni site, Ni is bonded to one V and three B atoms to form NiVB3 tetrahedra that share corners with six NiVB3 tetrahedra and edges with three NiTaB3 tetrahedra. All Ni–B bond lengths are 2.14 Å. In the twelfth Ni site, Ni is bonded to one V and three B atoms to form a mixture of edge and corner-sharing NiVB3 tetrahedra. There are one shorter (2.11 Å) and two longer (2.14 Å) Ni–B bond lengths. In the thirteenth Ni site, Ni is bonded to one V and three equivalent B atoms to form NiVB3 tetrahedra that share corners with six NiVB3 tetrahedra and edges with three equivalent NiTaB3 tetrahedra. All Ni–B bond lengths are 2.15 Å. In the fourteenth Ni site, Ni is bonded to one V and three equivalent B atoms to form a mixture of edge and corner-sharing NiVB3 tetrahedra. All Ni–B bond lengths are 2.13 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to eight Ni atoms. In the second B site, B is bonded in a 8-coordinate geometry to eight Ni atoms. In the third B site, B is bonded in a 8-coordinate geometry to eight Ni atoms. In the fourth B site, B is bonded in a 8-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗