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DOE OSTI2020

Materials Data on Al3P8NO36 by Materials Project

(Al3(PO4)8)2N2(O2)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four ammonia molecules; eight hydrogen peroxide molecules; and two Al3(PO4)8 sheets oriented in the (0, 0, 1) direction. In each Al3(PO4)8 sheet, there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 22–37°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P site, P is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.47 Å) and two longer (1.50 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 20–31°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the fourth P site, P is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) P–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.21 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P and one O atom. The O–O bond length is 1.88 Å. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the tenth O site, O is bonded in a water-like geometry to two O atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the thirteenth O site, O is bonded in a single-bond geometry to one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one P atom. In the fifteenth O site, O is bonded in a single-bond geometry to one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3P2(HO2)4 by Materials Project

Zn3P2(HO4)2H2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules and one Zn3P2(HO4)2 framework. In the Zn3P2(HO4)2 framework, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted linear geometry to two equivalent H and two equivalent O2- atoms. Both Zn–H bond lengths are 1.93 Å. Both Zn–O bond lengths are 1.90 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.07 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. H is bonded in a single-bond geometry to one Zn2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5CuS4(NO6)2 by Materials Project

CuNa5S2(NO6)2(S)2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional and consists of two copper molecules, four hydrogen sulfide molecules, and one Na5S2(NO6)2 framework. In the Na5S2(NO6)2 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–3.09 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.69 Å. In the third Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.51 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one S2+ atom to form distorted corner-sharing ONa3S tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one S2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Si9C10NO18 by Materials Project

(C)9CN(SiO2)9 is Low Tridymite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of six ethyne molecules, four hydrogen cyanide molecules, eighteen methane molecules, two propane molecules, and one SiO2 framework. In the SiO2 framework, there are nine inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2 by Materials Project

H2 is Cubic alpha N2-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrogen molecules. H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiH5(NO3)3 by Materials Project

BiH(NO3)3(H2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight hydrogen molecules and two BiH(NO3)3 clusters. In each BiH(NO3)3 cluster, Bi2+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Bi–H bond length is 1.89 Å. There are a spread of Bi–O bond distances ranging from 2.37–2.54 Å. There are three inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the second N+3.67+ site, N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the third N+3.67+ site, N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. H1+ is bonded in a single-bond geometry to one Bi2+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi2+ and one N+3.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi2+ and one N+3.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi2+ and one N+3.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Bi2+ and one N+3.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Bi2+ and one N+3.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Fe3P2(HO)8 by Materials Project

Fe3P2(HO2)4(H2)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four hydrogen molecules and two Fe3P2(HO2)4 sheets oriented in the (0, 1, 0) direction. In each Fe3P2(HO2)4 sheet, there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to two equivalent H1+ and four O2- atoms. Both Fe–H bond lengths are 2.09 Å. There are two shorter (1.99 Å) and two longer (2.22 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.87 Å. P1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. H1+ is bonded in a distorted single-bond geometry to one Fe2+ and one H1+ atom. The H–H bond length is 0.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe2+ and one P1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one P1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Co2Hg2H3(SO5)2 by Materials Project

(CoHgSO5)4(H2)3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional and consists of four molecular hydrogen molecules and one CoHgSO5 framework. In the CoHgSO5 framework, Co+1.50+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with three equivalent SO4 tetrahedra and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.99–2.18 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.90 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.06 Å) and one longer (2.10 Å) Hg–O bond lengths. S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CoO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Co+1.50+ and two Hg2+ atoms to form a mixture of edge and corner-sharing OCo2Hg2 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+1.50+ and one S5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Hg2+ and one S5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+1.50+, one Hg2+, and one S5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Co+1.50+ and two Hg2+ atoms to form a mixture of edge and corner-sharing OCo2Hg2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+1.50+ and one S5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdHCl3 by Materials Project

(CdCl3)2H2 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one hydrogen molecule and one CdCl3 framework. In the CdCl3 framework, Cd2+ is bonded to six equivalent Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–Cl bond lengths are 2.61 Å. Cl1- is bonded in a linear geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3InH3(SO4)3 by Materials Project

(Na3InH2(SO4)3)2H2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional and consists of six hydrogen molecules and one Na3InH2(SO4)3 framework. In the Na3InH2(SO4)3 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.75 Å. There are a spread of Na–O bond distances ranging from 2.26–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.61 Å. There are a spread of Na–O bond distances ranging from 2.26–2.64 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.61 Å. There are a spread of Na–O bond distances ranging from 2.36–2.53 Å. There are four inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. All In–O bond lengths are 2.18 Å. In the second In2+ site, In2+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent SO4 tetrahedra. All In–O bond lengths are 2.17 Å. In the third In2+ site, In2+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.17 Å) and three longer (2.18 Å) In–O bond lengths. In the fourth In2+ site, In2+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent SO4 tetrahedra. All In–O bond lengths are 2.19 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two Na1+ atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ atom. There are three inequivalent S+5.33+ sites. In the first S+5.33+ site, S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S+5.33+ site, S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. In the third S+5.33+ site, S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S+5.33+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one In2+, and one S+5.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In2+ and one S+5.33+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In2+, and one S+5.33+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S+5.33+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S+5.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In2+ and one S+5.33+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In2+, and one S+5.33+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In2+ and one S+5.33+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S+5.33+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S+5.33+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NbC4N3O13 by Materials Project

(NbCO7)2(N2)3(CO2)4(CO)2O2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of twelve ammonia molecules, eight carbon dioxide molecules, four formaldehyde molecules, two hydrogen peroxide molecules, and four NbCO7 clusters. In each NbCO7 cluster, Nb5+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.74–2.31 Å. C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom. The O–O bond length is 1.41 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom. The O–O bond length is 1.40 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on SrSiH2F6 by Materials Project

SrSiF6H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen molecules and one SrSiF6 framework. In the SrSiF6 framework, Sr2+ is bonded to five F1- atoms to form SrF5 trigonal bipyramids that share corners with five equivalent SiF6 octahedra. The corner-sharing octahedra tilt angles range from 14–45°. There are a spread of Sr–F bond distances ranging from 2.38–2.45 Å. Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with five equivalent SrF5 trigonal bipyramids. There are a spread of Si–F bond distances ranging from 1.66–1.74 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+ and one Si4+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Sr2+ and one Si4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Sr2+ and one Si4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrU2As2(H2O3)4 by Materials Project

SrU2As2(HO2)6H2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of four hydrogen molecules and one SrU2As2(HO2)6 framework. In the SrU2As2(HO2)6 framework, Sr2+ is bonded in a 10-coordinate geometry to six H1+ and four O2- atoms. There are a spread of Sr–H bond distances ranging from 2.69–2.78 Å. There are a spread of Sr–O bond distances ranging from 2.49–2.67 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.37 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.37 Å. There are two inequivalent As1+ sites. In the first As1+ site, As1+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As1+ site, As1+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Sr2+ atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Sr2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one U6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one As1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one U6+, and one As1+ 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 bent 150 degrees geometry to one U6+ and one As1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one As1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one U6+, and one As1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As1+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one As1+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(CO)6 by Materials Project

Ni(C)2(CO)4O2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules, four hydrogen peroxide molecules, eight methane molecules, and four nickel molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3H by Materials Project

(Ge)6H2 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrogen molecules and one Ge framework. In the Ge framework, there are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing GeGe4 tetrahedra. All Ge–Ge bond lengths are 2.73 Å. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoP3H16N4O11 by Materials Project

(CoP3N4H13O11)2(H2)3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four hydrogen molecules and two CoP3N4H13O11 clusters. In each CoP3N4H13O11 cluster, Co3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Co–N bond distances ranging from 1.86–2.15 Å. There are one shorter (2.04 Å) and one longer (2.07 Å) Co–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.67 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.68 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one Co3+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Co3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are thirteen 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 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 N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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 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 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the thirteenth 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 eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3S by Materials Project

SH3 crystallizes in the orthorhombic Cccm space group. The structure is one-dimensional and consists of eight hydrogen molecules and eight H2S ribbons oriented in the (0, 0, 1) direction. In each H2S ribbon, there are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a linear geometry to two S1- atoms. There is one shorter (1.66 Å) and one longer (1.68 Å) H–S bond length. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one S1- atom. The H–S bond length is 1.36 Å. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one S1- atom. The H–S bond length is 1.35 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.33+ atoms. In the second S1- site, S1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeMo6(NO6)4 by Materials Project

Mo6Te(NO11)2N2O2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight ammonia molecules; four hydrogen peroxide molecules; and two Mo6Te(NO11)2 ribbons oriented in the (0, 0, 1) direction. In each Mo6Te(NO11)2 ribbon, there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.12 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.42 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share a cornercorner with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mo–O bond distances ranging from 1.71–2.02 Å. N2+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.17 Å. Te4+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with two equivalent MoO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one N2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Mo6+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗