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DOE OSTI2020

Materials Data on CoH8(CO4)2 by Materials Project

CoH4(CO3)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of six water molecules and one CoH4(CO3)2 ribbon oriented in the (0, -1, 1) direction. In the CoH4(CO3)2 ribbon, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.08–2.12 Å. In the second Co2+ site, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.03–2.16 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 distorted 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 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe6P4H17O27 by Materials Project

Fe6P4H13O25(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight water molecules and one Fe6P4H13O25 framework. In the Fe6P4H13O25 framework, there are four inequivalent Fe+2.83+ sites. In the first Fe+2.83+ site, Fe+2.83+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 2.11–2.17 Å. In the second Fe+2.83+ site, Fe+2.83+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. In the third Fe+2.83+ site, Fe+2.83+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the fourth Fe+2.83+ site, Fe+2.83+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Fe–O bond distances ranging from 1.96–2.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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 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 0.99 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 0.99 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.83+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.83+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.83+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe+2.83+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe+2.83+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe+2.83+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Fe+2.83+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Fe+2.83+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.83+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.83+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.83+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.83+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.83+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H18Se3(NO3)4 by Materials Project

(NH3)2(N2H)2H2(HNO2)2(H2O)4(H3SeO3)4(H2SeO2)2 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules; two diazene molecules; two hydrogen molecules; two hydroxylamine, n-hydroxy- molecules; four water molecules; two H2SeO2 clusters; and two H3SeO3 clusters. In each H2SeO2 cluster, 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 Se2- atom. The H–Se bond length is 1.53 Å. Se2- is bonded in a trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.66 Å) and one longer (1.85 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In each H3SeO3 cluster, there are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Se2- atom. The H–Se bond length is 1.52 Å. In the sixth 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 two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one H1+ and two O2- atoms. There is one shorter (1.69 Å) and one longer (1.80 Å) Se–O bond length. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiH12(ClO6)2 by Materials Project

Ni(H2O)6(ClO3)2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four nsvfpfuroxfzjs-uhfffaoysa-n molecules and eight ClO3 clusters. In each ClO3 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoMoH24N6ClO7 by Materials Project

(H2MoO5)2(Co(NH3)6)2(H2O)4Cl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, four hydrochloric acid molecules, eight water molecules, and four H2MoO5 clusters. In each H2MoO5 cluster, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.80 Å. There are two 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 (1.60 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. There are four 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 bent 150 degrees geometry to one Mo6+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoPH14N4O7 by Materials Project

CoPN3H9O5NH(H2O)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules, four water molecules, and two CoPN3H9O5 clusters. In each CoPN3H9O5 cluster, Co1+ is bonded in a 2-coordinate geometry to one N+1.50-, two H1+, and one O2- atom. The Co–N bond length is 1.81 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) Co–H bond length. The Co–O bond length is 1.88 Å. P5+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. The P–H bond length is 1.43 Å. There is one shorter (1.52 Å) and one longer (1.59 Å) P–O bond length. There are three inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both N–H bond lengths are 1.03 Å. The N–O bond length is 1.43 Å. In the second N+1.50- site, N+1.50- is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.41 Å) N–O bond length. In the third N+1.50- site, N+1.50- is bonded in a distorted trigonal planar geometry to one Co1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- 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 N+1.50- atom. In the fifth H1+ site, H1+ is bonded in a 2-coordinate geometry to one Co1+ and one H1+ atom. The H–H bond length is 0.79 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the seventh H1+ site, H1+ is bonded in a 2-coordinate geometry to one Co1+ and one H1+ atom. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co1+, one N+1.50-, and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one N+1.50- and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N+1.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrP3(H5O7)2 by Materials Project

PrP3(HO2)6(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four water molecules and one PrP3(HO2)6 framework. In the PrP3(HO2)6 framework, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.58 Å. 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 is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. 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 1.49–1.63 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 1.49–1.63 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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. 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. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and 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 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpH28C12(N2O3)6 by Materials Project

Np(CO2)8(CN3H6)4(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of sixteen guanidinium molecules; eight water molecules; and two Np(CO2)8 ribbons oriented in the (0, 0, 1) direction. In each Np(CO2)8 ribbon, Np4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Np–O bond distances ranging from 2.40–2.61 Å. There are four inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Np4+ and one C+3.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Np4+ and one C+3.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Np4+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Np4+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Np4+ and one C+3.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3V5(H12O13)2 by Materials Project

Na3V5(H5O6)4(H2O)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four water molecules and one Na3V5(H5O6)4 sheet oriented in the (-1, 1, 1) direction. In the Na3V5(H5O6)4 sheet, there are three inequivalent Na1+ sites. In the first 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 2.34–2.56 Å. In the second 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 2.39–2.47 Å. In the third 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 2.38–2.52 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 to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.11 Å. In the third 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 1.64–2.38 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 1.65–2.30 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 1.66–2.29 Å. There are twenty 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.97 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. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. 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 1.00 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 0.99 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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. In the nineteenth 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 twentieth 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 twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. 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 bent 120 degrees geometry to two V5+ atoms. 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 to six V5+ atoms to form distorted edge-sharing OV6 octahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. 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 trigonal non-coplanar geometry to three V5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two V5+ atoms. In the thirteenth O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent 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 distorted water-like geometry to two Na1+ and two H1+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrH18Cl2O17 by Materials Project

SrH14O15Cl2(H2O)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of eight water molecules and four SrH14O15Cl2 clusters. In each SrH14O15Cl2 cluster, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.77 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Sr and two equivalent H atoms. In the second O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the sixth O site, O is bonded in a water-like geometry to one Sr and two equivalent H atoms. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH16PtC4N4O11 by Materials Project

Pt(NH3)4CuC4O9(H2O)2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four water molecules, two CuC4O9 clusters, and two Pt(NH3)4 clusters. In each CuC4O9 cluster, Cu2+ is bonded in a square pyramidal geometry to five O2- atoms. There is one shorter (1.87 Å) and four longer (1.99 Å) Cu–O bond length. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+3.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cu2+ atom. In each Pt(NH3)4 cluster, Pt2+ is bonded in a square co-planar geometry to four N3- atoms. All Pt–N bond lengths are 2.06 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six 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- 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeH14Cl3O7 by Materials Project

CeCl3(H2O)7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of three hydrochloric acid molecules and one Ce2H28O14Cl3 cluster. In the Ce2H28O14Cl3 cluster, there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.54–2.66 Å. There are one shorter (2.89 Å) and one longer (2.96 Å) Ce–Cl bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.49–2.68 Å. Both Ce–Cl bond lengths are 2.98 Å. There are twenty-eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 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 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 0.98 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. 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- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.04 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.99 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 0.98 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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. In the nineteenth 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 twentieth 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 twenty-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 twenty-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 twenty-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 twenty-fourth 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 twenty-fifth 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 twenty-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 twenty-seventh 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 twenty-eighth 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 fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Ce3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiB12(H3O)12 by Materials Project

Ni(H2O)6(BH)12(H2)6(O2)3 crystallizes in the cubic F4_132 space group. The structure is zero-dimensional and consists of ninety-six boranediylradical molecules, forty-eight hydrogen molecules, eight nsvfpfuroxfzjs-uhfffaoysa-n molecules, and sixteen trioxirane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrP2H15O14 by Materials Project

CrP2H11O12(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four water molecules and one CrP2H11O12 framework. In the CrP2H11O12 framework, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are eleven 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 (1.62 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted 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 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 fourth 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 fifth 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 (1.61 Å) H–O bond length. In the sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the ninth 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 tenth 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 eleventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and 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 trigonal planar geometry to one P5+ and two H1+ atoms. 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 distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Cr3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnFe2H28(S2O15)2 by Materials Project

(FeH8(SO6)2)2Zn(H2O)6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one FeH8(SO6)2 sheet oriented in the (0, 0, 1) direction and one zinc hexahydrate molecule. In the FeH8(SO6)2 sheet, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. There are eight inequivalent H1+ sites. In the first 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 (1.66 Å) H–O bond length. In the second 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 (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 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 0.99 Å. In the sixth 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 seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. 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. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH10Br4O5 by Materials Project

SnH4(OBr2)2(H2O)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve water molecules and four SnH4(OBr2)2 clusters. In each SnH4(OBr2)2 cluster, Sn4+ is bonded in an octahedral geometry to two equivalent O2- and four Br1- atoms. Both Sn–O bond lengths are 2.19 Å. There are two shorter (2.58 Å) and two longer (2.60 Å) Sn–Br bond lengths. 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and two H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6H40N8O49 by Materials Project

Ho6N8H32O45(H2O)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four water molecules and one Ho6N8H32O45 cluster. In the Ho6N8H32O45 cluster, there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.64 Å. In the second Ho site, Ho is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.57 Å. In the third Ho site, Ho is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.56 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second 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 third 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 fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 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 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 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 0.98 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twenty-three inequivalent O sites. In the first O site, O is bonded in an octahedral geometry to six Ho atoms. In the second O site, O is bonded in a distorted single-bond geometry to three Ho and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ho and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ho and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ho and one H atom. In the sixth O site, O is bonded in a water-like geometry to one Ho and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Ho and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Ho and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Ho and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Ho and two H atoms. In the eleventh O site, O is bonded in a water-like geometry to one Ho and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Ho and one N atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ho and one N atom. In the fourteenth O site, O is bonded in a single-bond geometry to one N atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Ho and one N atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Ho and one N atom. In the seventeenth O site, O is bonded in a single-bond geometry to one N atom. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Ho and one N atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one Ho and one N atom. In the twentieth O site, O is bonded in a single-bond geometry to one N atom. In the twenty-first O site, O is bonded in a single-bond geometry to one N atom. In the twenty-second O site, O is bonded in a single-bond geometry to one N atom. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one N and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Fe2CuP4(H8O13)2 by Materials Project

Fe2CuAl4P4(H5O11)2(H2O)2H2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrogen hydrate molecules, two water molecules, and one Fe2CuAl4P4(H5O11)2 cluster. In the Fe2CuAl4P4(H5O11)2 cluster, Fe+2.50+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.47 Å) Fe–O bond length. Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.04 Å) Cu–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.47 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.53–2.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.14–1.99 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.36–1.86 Å. There are five inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.16 Å. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.15 Å. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.25 Å. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.32 Å. In the fifth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.25 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu1+, one Al3+, and one H+0.88+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Fe+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one H+0.88+ 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 single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one H+0.88+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, one Al3+, and two H+0.88+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.

36 MATERIALS SCIENCE↗