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DOE OSTI2020

Materials Data on Ag3H13SeN4O5 by Materials Project

Ag(NH3)2Ag2N2H3SeO3(H2O)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of eight water molecules; four Ag(NH3)2 clusters; and two Ag2N2H3SeO3 ribbons oriented in the (1, 0, 0) direction. In each Ag(NH3)2 cluster, Ag1+ is bonded in a linear geometry to two N1- atoms. There are one shorter (2.14 Å) and one longer (2.16 Å) Ag–N bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In each Ag2N2H3SeO3 ribbon, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two N1- atoms. There are one shorter (2.11 Å) and one longer (2.13 Å) Ag–N bond lengths. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent N1- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Ag–N bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded to three Ag1+ and one Se2- atom to form corner-sharing NAg3Se tetrahedra. The N–Se bond length is 1.79 Å. In the second N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. Se2- is bonded in a tetrahedral geometry to one N1- and three O2- atoms. There is one shorter (1.68 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom.

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Materials Data on AlH18(BrO6)3 by Materials Project

(H2)2(AlH8O7Br)2(HO2)4(H2O)4H2O2(HO2Br)2(O2)2(Br)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules, two hydrogen molecules, two hydrogen peroxide molecules, two hydroxyperoxide molecules, two hypobromous acid;hydrate molecules, four water molecules, two water molecules, and two AlH8O7Br clusters. In each AlH8O7Br cluster, Al3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.74–1.99 Å. There are 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 0.98 Å. In the second 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 (1.66 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 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.41 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.81 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Br5+ atom. The O–Br bond length is 2.07 Å. Br5+ is bonded in a distorted linear geometry to two O2- atoms.

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Materials Data on Sb2H20(Cl4O3)3 by Materials Project

(SbCl6)2(H2O)5(H5O2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight molecular hydrogen;dihydrate molecules, twenty water molecules, and eight SbCl6 clusters. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.44 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

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Materials Data on UH12(NO4)2 by Materials Project

UH8(NO3)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules and one UH8(NO3)2 cluster. In the UH8(NO3)2 cluster, U6+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.85 Å) and two longer (2.32 Å) U–O bond lengths. N1- is bonded in a distorted 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 1.42 Å. There are four 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 (1.67 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 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one N1-, and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗

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Materials Data on CuH20C2S3(NO)8 by Materials Project

CuC2H12(N4S)2(H2O)4SO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfuric acid molecules, sixteen water molecules, and four CuC2H12(N4S)2 clusters. In each CuC2H12(N4S)2 cluster, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to two N1- and two S2- atoms. There are one shorter (2.03 Å) and one longer (2.05 Å) Cu–N bond lengths. There are one shorter (2.25 Å) and one longer (2.27 Å) Cu–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. There are eight inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one N1- and two H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the second N1- site, N1- is bonded in a distorted water-like geometry to one N1- and two H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the third N1- site, N1- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.04 Å. In the fourth N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.04 Å. In the fifth N1- site, N1- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. Both N–H bond lengths are 1.04 Å. In the sixth N1- site, N1- is bonded in a distorted water-like geometry to one Cu2+, one N1-, and two H1+ atoms. Both N–H bond lengths are 1.04 Å. In the seventh N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–H bond length is 1.04 Å. In the eighth N1- site, N1- is bonded in a distorted trigonal planar geometry to one C4+, one N1-, and one H1+ atom. The N–H bond length is 1.04 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Cu2+ and one C4+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Cu2+ and one C4+ atom.

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Materials Data on CaMg2H24(ClO2)6 by Materials Project

CaCl6(Mg(H2O)6)2 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six magnesium;hexahydrate molecules and three CaCl6 clusters. In each CaCl6 cluster, Ca2+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Ca–Cl bond lengths are 2.84 Å. Cl1- is bonded in a single-bond geometry to one Ca2+ atom.

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Materials Data on MgH12(ClO3)2 by Materials Project

MgCl2(H2O)6 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and two magnesium;hexahydrate molecules.

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Materials Data on MgH12SO9 by Materials Project

MgH6SO7H2(H2O)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one hydrogen molecule; two water molecules; and one MgH6SO7 sheet oriented in the (0, 1, 0) direction. In the MgH6SO7 sheet, Mg2+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.09 Å. There are six 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 (1.68 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 0.99 Å. In the third 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 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 1.00 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one H1+, and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one H1+, and one O2- atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗

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Materials Data on MgZn2H12(BrO)6 by Materials Project

Mg(H2O)6(ZnBr3)2 crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two magnesium;hexahydrate molecules and two ZnBr3 clusters. In each ZnBr3 cluster, Zn2+ is bonded to four Br1- atoms to form edge-sharing ZnBr4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.49 Å) Zn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗

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Materials Data on BaCu2P2H2O9 by Materials Project

BaCu2(PO4)2(H2O) crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.27 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid, corners with four PO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.54 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four PO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.29 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 two equivalent CuO5 square pyramids and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.60 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, two Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, two Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Cu2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗

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Materials Data on KMg2As2H31O23 by Materials Project

(K2Mg3As2(H11O12)2)2(MgAs2H23O18)2(H2)9(H2O)8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of five hydrogen molecules; four water molecules; one MgAs2H23O18 ribbon oriented in the (-1, 1, 0) direction; and one K2Mg3As2(H11O12)2 sheet oriented in the (0, 0, 1) direction. In the MgAs2H23O18 ribbon, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.00 Å) and two longer (2.30 Å) Mg–O bond lengths. As5+ is bonded in a 2-coordinate geometry to one H1+ and three O2- atoms. The As–H bond length is 1.77 Å. There are a spread of As–O bond distances ranging from 1.74–2.46 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent As5+ atoms. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.43 Å) H–O bond length. In the third 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 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 one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 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 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. 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. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.47 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, two H1+, and one O2- atom. The O–O bond length is 1.51 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one O2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one H1+, and one O2- atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one As5+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three H1+ atoms. In the K2Mg3As2(H11O12)2 sheet, K1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The K–H bond length is 2.56 Å. There are a spread of K–O bond distances ranging from 2.61–2.77 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.14 Å. In the second Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.04 Å) Mg–O bond lengths. As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.74–1.92 Å. There are eleven 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 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 distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.53 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. 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 distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 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 0.98 Å. 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 linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one As5+, and one O2- atom. The O–O bond length is 1.44 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one H1+, and one O2- atom. The O–O bond length is 1.50 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and one O2- atom. The O–O bond length is 1.37 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mg2+, and one O2- atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one H1+, and one O2- atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mg2+, and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.

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DOE OSTI2020

Materials Data on HfP2(H3O5)2 by Materials Project

HfP2(HO4)2(H2O)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four water molecules and one HfP2(HO4)2 sheet oriented in the (0, 0, 1) direction. In the HfP2(HO4)2 sheet, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.02–2.14 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 four equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 5–40°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 15–40°. There are a spread of P–O bond distances ranging from 1.52–1.58 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Hf4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZrP2(H3O5)2 by Materials Project

Zr(HPO4)2(H2O)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four water molecules and one Zr(HPO4)2 sheet oriented in the (0, 0, 1) direction. In the Zr(HPO4)2 sheet, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.18 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 four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–39°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–41°. There are a spread of P–O bond distances ranging from 1.52–1.58 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 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K2Na2Sb2H6O3F10 by Materials Project

K2Na2Sb2H2OF10(H2O)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of four water molecules and one K2Na2Sb2H2OF10 framework. In the K2Na2Sb2H2OF10 framework, K1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.79–3.09 Å. Na1+ is bonded to one O2- and five F1- atoms to form distorted NaOF5 octahedra that share a cornercorner with one NaOF5 octahedra and corners with five equivalent SbF5 square pyramids. The corner-sharing octahedral tilt angles are 17°. The Na–O bond length is 2.44 Å. There are a spread of Na–F bond distances ranging from 2.26–2.41 Å. Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with five equivalent NaOF5 octahedra. The corner-sharing octahedra tilt angles range from 3–29°. There are a spread of Sb–F bond distances ranging from 2.03–2.17 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 0.99 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. O2- is bonded in a water-like geometry to two equivalent Na1+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Al3P2H14(O5F)3 by Materials Project

Al3P2H10O13F3(H2O)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four water molecules and one Al3P2H10O13F3 sheet oriented in the (0, 1, 0) direction. In the Al3P2H10O13F3 sheet, there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share a cornercorner with one AlO4F2 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Al–O bond distances ranging from 1.84–2.01 Å. The Al–F bond length is 1.85 Å. In the second Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share corners with two AlO5F octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. There is one shorter (1.86 Å) and one longer (1.88 Å) Al–F bond length. In the third Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share a cornercorner with one AlO4F2 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Al–O bond distances ranging from 1.83–1.93 Å. There is one shorter (1.85 Å) and one longer (1.87 Å) Al–F bond length. 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 four AlO5F octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO5F octahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are ten 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 1.01 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. 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 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 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg3P2(H22O15)2 by Materials Project

Mg3P2(H10O7)4(H2O)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules and one Mg3P2(H10O7)4 sheet oriented in the (0, 0, 1) direction. In the Mg3P2(H10O7)4 sheet, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.13 Å. In the second Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. 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 distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 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 0.99 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 (1.65 Å) H–O bond length. 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. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 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. In the ninth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. 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. In the twelfth 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 thirteenth 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 fourteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.77 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventeenth H1+ site, H1+ is bonded in a 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 eighteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one P5+ and three H1+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to one P5+ and three H1+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one P5+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2PH5O6 by Materials Project

Na2HPO4(H2O)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.65 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.52 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. There are five 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 (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 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 one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KBiH10C4O13 by Materials Project

KC4BiH6O11(H2O)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of sixteen water molecules and one KC4BiH6O11 framework. In the KC4BiH6O11 framework, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are three shorter (2.78 Å) and four longer (2.82 Å) K–O bond lengths. There are two 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. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.46–2.51 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one C3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one C3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one K1+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗