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DOE OSTI2020

Materials Data on HCNO by Materials Project

CNHO is alpha oxygen structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four cyanuric acid molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.23 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.23 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two equivalent C4+ and one H1+ atom. The N–H bond length is 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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 single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReS8NO2 by Materials Project

ReNS8O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ReNS8O2 cluster. Re7+ is bonded to six S1- atoms to form distorted edge-sharing ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.25–2.59 Å. N5+ is bonded in a single-bond geometry to one S1- atom. The N–S bond length is 1.48 Å. There are eight inequivalent S1- sites. In the first S1- site, S1- is bonded in a bent 120 degrees geometry to two S1- atoms. There are one shorter (1.99 Å) and one longer (2.06 Å) S–S bond lengths. In the second S1- site, S1- is bonded in a distorted water-like geometry to two S1- atoms. Both S–S bond lengths are 2.06 Å. In the third S1- site, S1- is bonded in a distorted single-bond geometry to one Re7+ and one S1- atom. In the fourth S1- site, S1- is bonded in a distorted single-bond geometry to one Re7+, one S1-, and one O2- atom. The S–O bond length is 3.34 Å. In the fifth S1- site, S1- is bonded in a 1-coordinate geometry to two equivalent Re7+ and one N5+ atom. In the sixth S1- site, S1- is bonded in a 2-coordinate geometry to one Re7+ and one S1- atom. The S–S bond length is 2.03 Å. In the seventh S1- site, S1- is bonded in a 2-coordinate geometry to two S1- atoms. In the eighth S1- site, S1- is bonded in a distorted bent 120 degrees geometry to one Re7+ and one S1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one S1- and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U4Al18Ni5 by Materials Project

U4Ni5Al18 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both U–Ni bond lengths are 3.20 Å. There are a spread of U–Al bond distances ranging from 2.99–3.44 Å. In the second U site, U is bonded in a 12-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both U–Ni bond lengths are 3.20 Å. There are a spread of U–Al bond distances ranging from 2.99–3.35 Å. In the third U site, U is bonded in a 12-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both U–Ni bond lengths are 3.21 Å. There are a spread of U–Al bond distances ranging from 3.00–3.55 Å. In the fourth U site, U is bonded in a 7-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both U–Ni bond lengths are 3.22 Å. There are a spread of U–Al bond distances ranging from 2.97–3.37 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent U and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.37–2.62 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent U and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.33–2.49 Å. In the third Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent U and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.34–2.50 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.73 Å. In the fifth Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent U and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.36–2.58 Å. There are eighteen inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to three U, one Ni, and four Al atoms. There are two shorter (2.84 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four U and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.85–3.07 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four U and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.19 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two U, two Ni, and two equivalent Al atoms. In the fifth Al site, Al is bonded to two U, two equivalent Ni, and eight Al atoms to form distorted face-sharing AlU2Al8Ni2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.71–2.82 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to three U, two equivalent Ni, and one Al atom. In the seventh Al site, Al is bonded in a 5-coordinate geometry to two U and five Ni atoms. In the eighth Al site, Al is bonded in a 3-coordinate geometry to three U, three Ni, and one Al atom. In the ninth Al site, Al is bonded in a 3-coordinate geometry to three U, three Ni, and one Al atom. The Al–Al bond length is 2.98 Å. In the tenth Al site, Al is bonded in a 3-coordinate geometry to two equivalent U, three Ni, and one Al atom. In the eleventh Al site, Al is bonded in a distorted water-like geometry to three U, two equivalent Ni, and one Al atom. In the twelfth Al site, Al is bonded in a distorted bent 150 degrees geometry to three U, two Ni, and three Al atoms. In the thirteenth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three U, three Ni, and one Al atom. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to four U and seven Al atoms. There are two shorter (2.86 Å) and one longer (3.02 Å) Al–Al bond lengths. In the fifteenth Al site, Al is bonded in a distorted single-bond geometry to three U, one Ni, and four Al atoms. In the sixteenth Al site, Al is bonded in a 3-coordinate geometry to two equivalent U, three Ni, and one Al atom. In the seventeenth Al site, Al is bonded in a distorted bent 150 degrees geometry to three U, two Ni, and three Al atoms. In the eighteenth Al site, Al is bonded in a 3-coordinate geometry to three U, three Ni, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3BiH8O7 by Materials Project

Li3BiH8O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one H1+ and six O2- atoms. The Li–H bond length is 2.14 Å. There are a spread of Li–O bond distances ranging from 1.95–2.58 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Li–H bond length is 2.12 Å. There are a spread of Li–O bond distances ranging from 1.93–2.53 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.42 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+, one Bi3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+, one Bi3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Li1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+, one Bi3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Li1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KC4N3 by Materials Project

K(CN)3C crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methane molecules and one K(CN)3 ribbon oriented in the (1, 0, 0) direction. In the K(CN)3 ribbon, K1+ is bonded to seven N3- atoms to form a mixture of distorted face and edge-sharing KN7 pentagonal bipyramids. There are a spread of K–N bond distances ranging from 2.88–3.09 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ZnSb2F by Materials Project

Ba2ZnSb2F crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Ba2ZnSb2F ribbon oriented in the (0, 0, 1) direction. Ba2+ is bonded in a distorted single-bond geometry to one Sb+2.50- and one F1- atom. The Ba–Sb bond length is 3.46 Å. The Ba–F bond length is 2.45 Å. Zn2+ is bonded in a linear geometry to two equivalent Sb+2.50- atoms. Both Zn–Sb bond lengths are 2.54 Å. Sb+2.50- is bonded in a linear geometry to one Ba2+ and one Zn2+ atom. F1- is bonded in a linear geometry to two equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3TeH6(ClO2)3 by Materials Project

Rb3H6Te(O2Cl)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Rb–O bond lengths are 3.04 Å. There are two shorter (3.25 Å) and one longer (3.28 Å) Rb–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.96 Å. O2- is bonded in a 1-coordinate geometry to one Rb1+, one H1+, and one Te6+ atom. Cl1- is bonded in a distorted T-shaped geometry to three equivalent Rb1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VH8C2NO3 by Materials Project

V4CNH5O12(CH3)4(CH3NH2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of eight methane molecules; six methylammonium molecules; and two V4CNH5O12 ribbons oriented in the (0, 1, 0) direction. In each V4CNH5O12 ribbon, there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.85 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.66–1.85 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. C2- is bonded in a 3-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.50 Å. Both C–H bond lengths are 1.10 Å. N3- is bonded in a distorted tetrahedral geometry to one C2- and three H1+ atoms. There is one shorter (1.04 Å) and two longer (1.06 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMnSb2 by Materials Project

YbMnSb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. All Yb–Sb bond lengths are 3.30 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. All Yb–Sb bond lengths are 3.30 Å. Mn2+ is bonded to four Sb+2.50- atoms to form a mixture of corner and edge-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.69 Å. There are six inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Mn2+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Mn2+ atoms. In the third Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.11 Å. In the fourth Sb+2.50- site, Sb+2.50- is bonded in a distorted body-centered cubic geometry to four equivalent Yb3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.11 Å. In the fifth Sb+2.50- site, Sb+2.50- is bonded in a 4-coordinate geometry to four equivalent Yb3+ and four equivalent Sb+2.50- atoms. In the sixth Sb+2.50- site, Sb+2.50- is bonded in a distorted body-centered cubic geometry to four equivalent Yb3+ and four equivalent Sb+2.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CS2N by Materials Project

NS2C crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NS2C clusters. there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted linear geometry to one N1+ and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.68 Å. In the second C3+ site, C3+ is bonded in a linear geometry to one N1+ and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.68 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one C3+ atom. In the second N1+ site, N1+ is bonded in a single-bond geometry to one C3+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C3+ and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.02 Å. In the third S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.11 Å. In the fourth S2- site, S2- is bonded in a water-like geometry to one C3+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH16C6Se(NO2)4 by Materials Project

UC6H16Se(NO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two UC6H16Se(NO2)4 ribbons oriented in the (1, 0, 0) direction. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.47 Å. There are six inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the second C+1.33+ site, C+1.33+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+1.33+ site, C+1.33+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C+1.33+ site, C+1.33+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the fifth C+1.33+ site, C+1.33+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.27 Å. In the sixth C+1.33+ site, C+1.33+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.27 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 1.02 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 1.02 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C+1.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom.

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 distorted trigonal planar geometry to one O2- and three F1- atoms. The Li–O bond length is 1.99 Å. There are a spread of Li–F bond distances ranging from 1.96–2.62 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 2.08 Å. There are a spread of Li–F bond distances ranging from 1.95–2.47 Å. There are eight inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–45°. There are a spread of V–F bond distances ranging from 1.98–2.09 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of V–F bond distances ranging from 1.94–2.02 Å. In the third 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 24–44°. The V–O bond length is 1.86 Å. There are a spread of V–F bond distances ranging from 2.01–2.10 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 29–32°. There are a spread of V–F bond distances ranging from 1.94–2.01 Å. In the fifth V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of V–F bond distances ranging from 1.95–2.01 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 31–45°. The V–O bond length is 1.86 Å. There are a spread of V–F bond distances ranging from 1.98–2.11 Å. In the seventh 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 24–44°. The V–O bond length is 1.76 Å. There are a spread of V–F bond distances ranging from 1.96–2.13 Å. In the eighth 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 29–31°. The V–O bond length is 1.96 Å. There are a spread of V–F bond distances ranging from 1.97–2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate 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 bent 150 degrees geometry to two V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and 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 bent 150 degrees geometry to two V3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the seventh F1- site, F1- is bonded in a distorted T-shaped 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 distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to 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 T-shaped geometry to one Li1+ and two V3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to 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 distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the twenty-first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V3+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Nb2(OF4)3 by Materials Project

Ba4Nb2(OF4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Ba–O bond length is 2.90 Å. There are a spread of Ba–F bond distances ranging from 2.64–2.81 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to one O2- and nine F1- atoms. The Ba–O bond length is 3.01 Å. There are a spread of Ba–F bond distances ranging from 2.59–3.08 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two O2- and seven F1- atoms. There are one shorter (2.69 Å) and one longer (3.11 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.59–2.92 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to one O2- and nine F1- atoms. The Ba–O bond length is 2.81 Å. There are a spread of Ba–F bond distances ranging from 2.68–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to one O2- and nine F1- atoms. The Ba–O bond length is 3.20 Å. There are a spread of Ba–F bond distances ranging from 2.65–3.12 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.12 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 37°. There is one shorter (1.79 Å) and one longer (1.91 Å) Nb–O bond length. There are a spread of Nb–F bond distances ranging from 1.99–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing NbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. There are a spread of Nb–O bond distances ranging from 1.79–2.02 Å. There are a spread of Nb–F bond distances ranging from 2.03–2.25 Å. In the third Nb5+ site, Nb5+ is bonded in a pentagonal bipyramidal geometry to one O2- and six F1- atoms. The Nb–O bond length is 1.76 Å. There are a spread of Nb–F bond distances ranging from 2.05–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Nb5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Nb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Nb5+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to four Ba2+ atoms. In the eighth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the tenth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Nb5+ atom. In the twelfth F1- site, F1- is bonded to three Ba2+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing FBa3Nb tetrahedra. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+ and one Nb5+ atom. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Nb5+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Nb5+ atom. In the sixteenth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Nb5+ atom. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to four Ba2+ atoms. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Ti16CuS32 by Materials Project

Li8Ti16CuS32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one Cu1+ and six S2- atoms. The Li–Cu bond length is 2.54 Å. There are a spread of Li–S bond distances ranging from 2.40–2.72 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six TiS6 octahedra, edges with two LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. All Li–S bond lengths are 2.53 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six TiS6 octahedra, an edgeedge with one LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are four shorter (2.53 Å) and two longer (2.54 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six TiS6 octahedra, edges with three LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Li–S bond distances ranging from 2.52–2.55 Å. In the fifth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six TiS6 octahedra, edges with two LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are one shorter (2.52 Å) and five longer (2.53 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six TiS6 octahedra, edges with four LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.52 Å) and two longer (2.54 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six TiS6 octahedra, edges with two LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Li–S bond distances ranging from 2.50–2.56 Å. In the eighth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six TiS6 octahedra, edges with four LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Li–S bond distances ranging from 2.51–2.54 Å. There are sixteen inequivalent Ti+3.44+ sites. In the first Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuLiS4 tetrahedra, an edgeedge with one LiS6 octahedra, and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.49 Å. In the second Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six LiS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (2.44 Å) and four longer (2.46 Å) Ti–S bond lengths. In the third Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent LiS6 octahedra, corners with two equivalent CuLiS4 tetrahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ti–S bond distances ranging from 2.43–2.47 Å. In the fourth Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent LiS6 octahedra, corners with three equivalent CuLiS4 tetrahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–S bond distances ranging from 2.40–2.51 Å. In the fifth Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent LiS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ti–S bond distances ranging from 2.41–2.47 Å. In the sixth Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuLiS4 tetrahedra, an edgeedge with one LiS6 octahedra, and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.49 Å. In the seventh Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with four LiS6 octahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.45–2.47 Å. In the eighth Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with four LiS6 octahedra and edges with six TiS6 octahedra. There are four shorter (2.46 Å) and two longer (2.47 Å) Ti–S bond lengths. In the ninth Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six LiS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Ti–S bond distances ranging from 2.43–2.47 Å. In the tenth Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent LiS6 octahedra, edges with four LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ti–S bond distances ranging from 2.44–2.48 Å. In the eleventh Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with five LiS6 octahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.44–2.48 Å. In the twelfth Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent LiS6 octahedra, a cornercorner with one CuLiS4 tetrahedra, edges with three LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–S bond distances ranging from 2.43–2.50 Å. In the thirteenth Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six LiS6 octahedra, edges with three LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ti–S bond distances ranging from 2.43–2.48 Å. In the fourteenth Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent LiS6 octahedra, a cornercorner with one CuLiS4 tetrahedra, edges with three LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–S bond distances ranging from 2.43–2.50 Å. In the fifteenth Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six LiS6 octahedra, edges with four LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ti–S bond distances ranging from 2.44–2.48 Å. In the sixteenth Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share a cornercorner with one CuLiS4 tetrahedra, edges with four LiS6 octahedra, and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.44–2.48 Å. Cu1+ is bonded to one Li1+ and four S2- atoms to form distorted CuLiS4 tetrahedra that share corners with twelve TiS6 octahedra and corners with five SLiTi3Cu square pyramids. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Cu–S bond distances ranging from 2.20–2.27 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Li1+, three Ti+3.44+, and one Cu1+ atom to form distorted SLiTi3Cu square pyramids that share corners with three equivalent SLi2Ti3 square pyramids, a cornercorner with one CuLiS4 tetrahedra, a cornercorner with one STi3Cu trigonal pyramid, and edges with five SLiTi3Cu square pyramids. In the second S2- site, S2- is bonded to one Li1+, three Ti+3.44+, and one Cu1+ atom to form distorted SLiTi3Cu square pyramids that share a cornercorner with one CuLiS4 tetrahedra, a cornercorner with one STi3Cu trigonal pyramid, and edges with six SLiTi3Cu square pyramids. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.44+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.44+ atoms. In the fifth S2- site, S2- is bonded to two Li1+ and three Ti+3.44+ atoms to form SLi2Ti3 square pyramids that share corners with five SLi2Ti3 square pyramids, a cornercorner with one CuLiS4 tetrahedra, and edges with five SLi2Ti3 square pyramids. In the sixth S2- site, S2- is bonded to two Li1+ and three Ti+3.44+ atoms to form SLi2Ti3 square pyramids that share corners with five SLi2Ti3 square pyramids, a cornercorner with one CuLiS4 tetrahedra, and edges with five SLi2Ti3 square pyramids. In the seventh S2- site, S2- is bonded to one Li1+, three Ti+3.44+, and one Cu1+ atom to form distorted SLiTi3Cu square pyramids that share corners with three equivalent SLi2Ti3 square pyramids, a cornercorner with one CuLiS4 tetrahedra, a cornercorner with one STi3Cu trigonal pyramid, and edges with five SLiTi3Cu square pyramids. In the eighth S2- site, S2- is bonded to two Li1+ and three Ti+3.44+ atoms to form a mixture of edge and corner-sharing SLi2Ti3 square pyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.44+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.44+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.44+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.44+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.44+ atoms. In the fourteenth S2- site, S2- is bonded to two Li1+ and three Ti+3.44+ atoms to form a mixture of edge and corner-sharing SLi2Ti3 square pyramids. In the fifteenth S2- site, S2- is bonded to two Li1+ and three Ti+3.44+ atoms to form a mixture of edge and corner-sharing SLi2Ti3 square pyramids. In the sixteenth S2- site, S2- is bonded to two Li1+ and three Ti+3.44+ atoms to form SLi2Ti3 square pyramids that share corners with nine SLi2Ti3 square pyramids, edges with three SLi3Ti3 octahedra, and edges with three SLi2Ti3 square pyramids. In the seventeenth S2- site, S2- is bonded to two Li1+ and three Ti+3.44+ atoms to form a mixture of edge and corner-sharing SLi2Ti3 square pyramids. In the eighteenth S2- site, S2- is bonded to two Li1+ and three Ti+3.44+ atoms to form SLi2Ti3 square pyramids that share corners with five SLi2Ti3 square pyramids, an edgeedge with one SLi3Ti3 octahedra, and edges with five SLi2Ti3 square pyramids. In the nineteenth S2- site, S2- is bonded to two Li1+ and three Ti+3.44+ atoms to form SLi2Ti3 square pyramids that share corners with three equivalent SLi3Ti3 octahedra, corners with two equivalent SLi2Ti3 square pyramids, and edges with six SLi2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the twentieth S2- site, S2- is bonded to two Li1+ and three Ti+3.44+ atoms to form SLi2Ti3 square pyramids that share corners with six SLi2Ti3 square pyramids, edges with three SLi3Ti3 octahedra, and edges with four SLi2Ti3 square pyramids. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.44+ atoms. In the

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH8SN3O by Materials Project

H2PN3H4OH2S crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two hydrogen molecules, two hydrogen sulfide molecules, and two PN3H4O clusters. In each PN3H4O cluster, P5+ is bonded in a distorted tetrahedral geometry to one N3-, two H1+, and one O2- atom. The P–N bond length is 1.57 Å. There is one shorter (1.41 Å) and one longer (1.45 Å) P–H bond length. The P–O bond length is 1.64 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to one N3- and one O2- atom. The N–N bond length is 1.12 Å. The N–O bond length is 2.93 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one N3- atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. The N–H bond length is 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. O2- is bonded in a distorted water-like geometry to one P5+, one N3-, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgP(HO)7 by Materials Project

MgP(HO)7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.17 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to one Mg2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiV5H18O23 by Materials Project

Na2LiV5H18O23 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Na2LiV5H18O23 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.54 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share an edgeedge with one NaO6 octahedra and a faceface with one LiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.59 Å. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a faceface with one NaO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–1.98 Å. There are five inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.40 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.29 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.12 Å. In the fourth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.27 Å. In the fifth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.39 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth 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 sixteenth 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 seventeenth 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 eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ atoms. In the ninth O2- site, O2- is bonded to six V5+ atoms to form distorted edge-sharing OV6 octahedra. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, and two H1+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, and two H1+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CO3 by Materials Project

Na2CO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.44 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.41 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.46 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.46 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.46 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.07 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–3.01 Å. In the ninth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.96 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.63 Å. In the eleventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.04 Å. In the twelfth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.95 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗