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DOE OSTI2020

Materials Data on Y5Mg13Cu5 by Materials Project

Y5Cu5Mg13 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Y5Cu5Mg13 sheets oriented in the (0, 1, 0) direction. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.84 Å. In the second Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. In the fourth Mg site, Mg is bonded to four Cu atoms to form a mixture of distorted corner and edge-sharing MgCu4 tetrahedra. There are a spread of Mg–Cu bond distances ranging from 2.75–2.83 Å. In the fifth Mg site, Mg is bonded in a single-bond geometry to one Cu atom. The Mg–Cu bond length is 2.76 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to one Cu atom. The Mg–Cu bond length is 2.80 Å. In the seventh Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.73 Å. In the eighth Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.80 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three Cu atoms. There are two shorter (2.97 Å) and one longer (3.06 Å) Y–Cu bond lengths. In the second Y site, Y is bonded in a 5-coordinate geometry to five Cu atoms. There are one shorter (2.97 Å) and four longer (2.99 Å) Y–Cu bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to four Cu atoms. There are two shorter (3.02 Å) and two longer (3.04 Å) Y–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Mg and three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeC4(BrF3)2 by Materials Project

C4Te(BrF3)2 is Hg_xSn structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one C4Te(BrF3)2 cluster. there are eight inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a water-like geometry to two F1- atoms. Both C–F bond lengths are 1.33 Å. In the second C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two F1- atoms. Both C–F bond lengths are 1.33 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Te2- and one F1- atom. The C–Te bond length is 2.16 Å. The C–F bond length is 1.35 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two F1- atoms. There is one shorter (1.32 Å) and one longer (1.33 Å) C–F bond length. In the fifth C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two F1- atoms. There is one shorter (1.32 Å) and one longer (1.33 Å) C–F bond length. In the sixth C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Te2- and one F1- atom. The C–Te bond length is 2.16 Å. The C–F bond length is 1.36 Å. In the seventh C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Te2- and one F1- atom. The C–Te bond length is 2.15 Å. The C–F bond length is 1.35 Å. In the eighth C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Te2- and one F1- atom. The C–Te bond length is 2.16 Å. The C–F bond length is 1.35 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two C+2.50+ and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.66–3.49 Å. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two C+2.50+ and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.62–3.26 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Te2- and three F1- atoms. There are a spread of Br–F bond distances ranging from 3.35–3.47 Å. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te2- atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te2- atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Te2- and four F1- atoms. There are a spread of Br–F bond distances ranging from 3.34–3.56 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and one Br1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and one Br1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and one Br1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and one Br1- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and one Br1- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and two Br1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the eleventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the twelfth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsCS2N2OF5 by Materials Project

CAsN2S2OF5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CAsN2S2OF5 clusters. C4+ is bonded in a distorted single-bond geometry to one N1+ and one O2- atom. The C–N bond length is 1.33 Å. The C–O bond length is 1.29 Å. As5+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The As–O bond length is 1.94 Å. There are a spread of As–F bond distances ranging from 1.75–1.78 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.61 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one N1+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to two N1+ atoms. O2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one As5+ atom. There are five 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 As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(H8O5)2 by Materials Project

Sr(H8O5)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sr is bonded in a 7-coordinate geometry to one H and seven O atoms. The Sr–H bond length is 2.70 Å. There are a spread of Sr–O bond distances ranging from 2.53–2.63 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the sixth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.64 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.51 Å) H–O bond length. In the ninth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one Sr and one O atom. The H–O bond length is 0.99 Å. In the eleventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.12 Å) and one longer (1.34 Å) H–O bond length. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three H and one O atom. The O–O bond length is 1.48 Å. In the second O site, O is bonded in a single-bond geometry to one H and one O atom. In the third O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to four H atoms. In the eighth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2LiN by Materials Project

LiBa2N crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two LiBa2N sheets oriented in the (0, 0, 1) direction. Li is bonded in a single-bond geometry to one N atom. The Li–N bond length is 2.02 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent N atoms. There are one shorter (2.78 Å) and two longer (2.84 Å) Ba–N bond lengths. In the second Ba site, Ba is bonded in an L-shaped geometry to two equivalent N atoms. Both Ba–N bond lengths are 2.72 Å. N is bonded to one Li and five Ba atoms to form distorted edge-sharing NBa5Li octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH28S4N7O16 by Materials Project

(KNH5O4)2(H2)6(NHO)2(HNO2)2(H2S)2(NH4SO)2(N2H3SO)2(NO)2(H2O)4H2O2(SO3H)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one aminohydroperoxide molecule, three hydrogen molecules, one hydrogen sulfide molecule, one hydroxylamine molecule, one hydroxylamine molecule, two water molecules, one water molecule, one KNH5O4 cluster, one N2H3SO cluster, one NH4SO cluster, and one SO3H cluster. In the KNH5O4 cluster, K1+ is bonded in a 2-coordinate geometry to one H1+ and one O2- atom. The K–H bond length is 2.41 Å. The K–O bond length is 2.64 Å. N+1.57+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (2.12 Å) N–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.75 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted L-shaped geometry to one K1+ and one H1+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one N+1.57+, one H1+, and one O2- atom. The O–O bond length is 1.44 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.57+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. In the N2H3SO cluster, there are two inequivalent N+1.57+ sites. In the first N+1.57+ site, N+1.57+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.48 Å. In the second N+1.57+ site, N+1.57+ is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.55 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.42 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.57+ atom. S2- is bonded in a tetrahedral geometry to two N+1.57+, one H1+, and one O2- atom. The S–O bond length is 1.74 Å. O2- is bonded in a distorted water-like geometry to one H1+ and one S2- atom. In the NH4SO cluster, N+1.57+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.66 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.57+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.57+ atom. S2- is bonded in a 3-coordinate geometry to one N+1.57+, one H1+, and one O2- atom. The S–O bond length is 1.65 Å. O2- is bonded in a distorted water-like geometry to one H1+ and one S2- atom. In the SO3H cluster, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S2- is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.75 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The O–O bond length is 1.44 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiTi3O7 by Materials Project

NaLiTi3O7 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one O2- atom. The Na–O bond length is 2.31 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one O2- atom. The Na–O bond length is 2.31 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 2.02–2.05 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There is five shorter (1.96 Å) and one longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PHPb2F10 by Materials Project

Pb2F2(HF2)(PF6) crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one PF6 cluster and one Pb2HF4 sheet oriented in the (0, 0, 1) direction. In the PF6 cluster, P5+ is bonded in an octahedral geometry to six F1- atoms. All P–F bond lengths are 1.64 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the Pb2HF4 sheet, Pb2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Pb–F bond distances ranging from 2.35–2.63 Å. H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent Pb2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(HO)3 by Materials Project

Al(OH)3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Al(OH)3 sheet oriented in the (0, 0, 1) direction. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.94 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb16N9 by Materials Project

Nb16N9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Nb sites. In the first Nb site, Nb is bonded in a linear geometry to two N atoms. Both Nb–N bond lengths are 2.22 Å. In the second Nb site, Nb is bonded to five N atoms to form corner-sharing NbN5 square pyramids. There are a spread of Nb–N bond distances ranging from 2.16–2.18 Å. In the third Nb site, Nb is bonded in a linear geometry to two N atoms. Both Nb–N bond lengths are 2.21 Å. In the fourth Nb site, Nb is bonded in a square co-planar geometry to four N atoms. There are two shorter (2.16 Å) and two longer (2.19 Å) Nb–N bond lengths. In the fifth Nb site, Nb is bonded in a T-shaped geometry to three N atoms. There are one shorter (2.21 Å) and two longer (2.23 Å) Nb–N bond lengths. In the sixth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four N atoms. There are a spread of Nb–N bond distances ranging from 2.16–2.19 Å. In the seventh Nb site, Nb is bonded in a square co-planar geometry to four N atoms. All Nb–N bond lengths are 2.18 Å. In the eighth Nb site, Nb is bonded in a T-shaped geometry to three N atoms. There are one shorter (2.21 Å) and two longer (2.23 Å) Nb–N bond lengths. There are five inequivalent N sites. In the first N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the third N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifth N site, N is bonded to six Nb atoms to form edge-sharing NNb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B9H11C2 by Materials Project

B13C4H17(BH)5 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of forty boranediylradical molecules and eight B13C4H17 clusters. In each B13C4H17 cluster, there are thirteen inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to one B+0.33- and one H1+ atom. The B–B bond length is 1.70 Å. The B–H bond length is 1.34 Å. In the second B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.52 Å. The B–H bond length is 1.19 Å. In the third B+0.33- site, B+0.33- is bonded in a 3-coordinate geometry to two C4- and one H1+ atom. There is one shorter (1.69 Å) and one longer (1.71 Å) B–C bond length. The B–H bond length is 1.19 Å. In the fourth B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.66 Å. The B–H bond length is 1.19 Å. In the fifth B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the sixth B+0.33- site, B+0.33- is bonded in a single-bond geometry to one B+0.33- and one H1+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.19 Å. In the seventh B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to one B+0.33-, one C4-, and one H1+ atom. The B–B bond length is 1.79 Å. The B–C bond length is 1.69 Å. The B–H bond length is 1.19 Å. In the eighth B+0.33- site, B+0.33- is bonded in a 3-coordinate geometry to two C4- and one H1+ atom. Both B–C bond lengths are 1.72 Å. The B–H bond length is 1.19 Å. In the ninth B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the tenth B+0.33- site, B+0.33- is bonded in a distorted bent 120 degrees geometry to one B+0.33-, one C4-, and one H1+ atom. The B–B bond length is 1.79 Å. The B–C bond length is 1.69 Å. The B–H bond length is 1.19 Å. In the eleventh B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to four B+0.33- and two C4- atoms. Both B–C bond lengths are 1.73 Å. In the twelfth B+0.33- site, B+0.33- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.33 Å) B–H bond length. In the thirteenth B+0.33- site, B+0.33- is bonded in a 3-coordinate geometry to one C4- and two H1+ atoms. The B–C bond length is 1.75 Å. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded in a 2-coordinate geometry to two B+0.33-, one C4-, and one H1+ atom. The C–C bond length is 1.46 Å. The C–H bond length is 1.09 Å. In the second C4- site, C4- is bonded in a 1-coordinate geometry to three B+0.33-, one C4-, and one H1+ atom. The C–H bond length is 1.09 Å. In the third C4- site, C4- is bonded in a 1-coordinate geometry to four B+0.33- and one H1+ atom. The C–H bond length is 1.09 Å. In the fourth C4- site, C4- is bonded in a 1-coordinate geometry to four B+0.33- and one H1+ atom. The C–H bond length is 1.09 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B+0.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one B+0.33- atom. In the twelfth H1+ site, H1+ is bonded in an L-shaped geometry to two B+0.33- atoms. In the thirteenth H1+ site, H1+ is bonded in an L-shaped geometry to two B+0.33- atoms. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.33- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgTe(H2O3)2 by Materials Project

HgTe(H2O3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two HgTe(H2O3)2 sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.05 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Hg2+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdI3N2 by Materials Project

CdI2IN2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is one-dimensional and consists of four IN2 clusters and two CdI2 ribbons oriented in the (0, 1, 0) direction. In each IN2 cluster, N+0.50+ is bonded in a single-bond geometry to one I1- atom. The N–I bond length is 1.90 Å. I1- is bonded in a water-like geometry to two equivalent N+0.50+ atoms. In each CdI2 ribbon, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a distorted trigonal planar geometry to three I1- atoms. There are one shorter (2.72 Å) and two longer (2.74 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to three I1- atoms. There are one shorter (2.76 Å) and two longer (3.16 Å) Cd–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Cd2+ atom. In the third I1- site, I1- is bonded in a distorted water-like geometry to two Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the ninth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMgH14Cl3O7 by Materials Project

Mg(H2O)6LiH2OCl3 is Tetraauricupride structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one magnesium;hexahydrate molecule and one LiH2OCl3 cluster. In the LiH2OCl3 cluster, Li1+ is bonded in a tetrahedral geometry to one O2- and three Cl1- atoms. The Li–O bond length is 1.94 Å. There are a spread of Li–Cl bond distances ranging from 2.37–2.45 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Li1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Li1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Li1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are seven inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the seventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the ninth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlZn2Sb(HO)12 by Materials Project

Zn2Al(OH)6Sb(HO)6 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Sb(HO)6 cluster and one Zn2Al(OH)6 sheet oriented in the (0, 0, 1) direction. In the Sb(HO)6 cluster, Sb5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.01 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted single-bond geometry to one Sb5+ and one H1+ atom. In the Zn2Al(OH)6 sheet, Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share edges with three equivalent ZnO6 octahedra and edges with three equivalent AlO6 octahedra. There are three shorter (2.13 Å) and three longer (2.17 Å) Zn–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share edges with six equivalent ZnO6 octahedra. All Al–O bond lengths are 1.93 Å. 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 1-coordinate geometry to two equivalent Zn2+, one Al3+, and one H1+ atom.

36 MATERIALS SCIENCE↗