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DOE OSTI2020

Materials Data on Ba(HO)2 by Materials Project

Ba(OH)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four H1+ and four O2- atoms. There are a spread of Ba–H bond distances ranging from 2.71–2.84 Å. There are a spread of Ba–O bond distances ranging from 2.75–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to three H1+ and six O2- atoms. There are a spread of Ba–H bond distances ranging from 2.61–2.83 Å. There are a spread of Ba–O bond distances ranging from 2.65–2.99 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and 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 three Ba2+ and 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 Ba2+ and 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 Ba2+ and 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 two Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(HO)2 by Materials Project

Ba(OH)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to five H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.68–2.91 Å. There are a spread of Ba–O bond distances ranging from 2.72–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.71 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Ba2+ and 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 Ba2+ and 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 Ba2+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and 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 three Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(HO)2 by Materials Project

Ba(OH)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to four H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.58–3.06 Å. There are a spread of Ba–O bond distances ranging from 2.67–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.87 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to six H1+ and eight O2- atoms. There are a spread of Ba–H bond distances ranging from 2.72–3.08 Å. There are a spread of Ba–O bond distances ranging from 2.76–3.12 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.60–2.87 Å. There are a spread of Ba–O bond distances ranging from 2.75–3.05 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six H1+ and six O2- atoms. There are a spread of Ba–H bond distances ranging from 2.54–2.96 Å. There are a spread of Ba–O bond distances ranging from 2.67–2.96 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.58–2.79 Å. There are a spread of Ba–O bond distances ranging from 2.75–2.87 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to three H1+ and six O2- atoms. There are a spread of Ba–H bond distances ranging from 2.61–2.91 Å. There are a spread of Ba–O bond distances ranging from 2.62–2.86 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.53 Å) and one longer (2.71 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.65–2.91 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and 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 Ba2+ and 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 three Ba2+ and 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 Ba2+ and 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 three Ba2+ and 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 three Ba2+ and 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 two Ba2+ and 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 Ba2+ and one O2- atom. The H–O bond length is 1.01 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and 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 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and 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 0.98 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. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(HO)2 by Materials Project

Ba(OH)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to four H1+ and eight O2- atoms. There are a spread of Ba–H bond distances ranging from 2.68–2.83 Å. There are a spread of Ba–O bond distances ranging from 2.74–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to four H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.71–2.87 Å. There are a spread of Ba–O bond distances ranging from 2.76–2.93 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.74–2.99 Å. There are a spread of Ba–O bond distances ranging from 2.75–2.94 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.77 Å) and one longer (2.93 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.79–3.10 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to four H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.57–2.89 Å. There are a spread of Ba–O bond distances ranging from 2.72–2.98 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to five H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.56–3.12 Å. There are a spread of Ba–O bond distances ranging from 2.61–2.89 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.68–2.88 Å. There are a spread of Ba–O bond distances ranging from 2.68–3.00 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.65–3.02 Å. There are a spread of Ba–O bond distances ranging from 2.68–3.11 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and 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 two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and 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 three Ba2+ and 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 three Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and 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 three Ba2+ and 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 three Ba2+ and 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 two Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and 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 Ba2+ and 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 Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaP2(HO)4 by Materials Project

Ba(H2PO2)2 crystallizes in the orthorhombic Ccce space group. The structure is two-dimensional and consists of two Ba(H2PO2)2 sheets oriented in the (0, 1, 0) direction. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.82 Å) and four longer (2.83 Å) Ba–O bond lengths. P1+ is bonded in a distorted tetrahedral geometry to two equivalent H1+ and two equivalent O2- atoms. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.53 Å. H1+ is bonded in a single-bond geometry to one P1+ atom. O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KP(HO)2 by Materials Project

KH2PO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.96 Å. P5+ is bonded in a distorted tetrahedral geometry to two equivalent H1- and two equivalent O2- atoms. Both P–H bond lengths are 1.43 Å. Both P–O bond lengths are 1.52 Å. H1- is bonded in a single-bond geometry to one P5+ atom. O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(HO)2 by Materials Project

Ca(OH)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to two equivalent H1+ and seven O2- atoms. There are one shorter (2.44 Å) and one longer (2.62 Å) Ca–H bond lengths. There are a spread of Ca–O bond distances ranging from 2.37–2.64 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Ca2+ and one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Ca2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Sn(HO)6 by Materials Project

Na2Sn(OH)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Na2Sn(OH)6 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.24 Å. Sn4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sn–O bond lengths are 2.09 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to one Na1+, one Sn4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(HO)3 by Materials Project

Lu(OH)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.06–2.51 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Lu–O bond distances ranging from 2.06–2.36 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Lu–O bond distances ranging from 2.17–2.34 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.05–2.53 Å. There are twelve 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 1.01 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 1.01 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.66 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 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 distorted 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 eleventh 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 twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.23 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Lu3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Lu3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Lu3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Lu3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Lu3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(HO)3 by Materials Project

In(OH)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of In–O bond distances ranging from 2.09–2.39 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of In–O bond distances ranging from 2.09–2.36 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of In–O bond distances ranging from 2.13–2.31 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form distorted corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of In–O bond distances ranging from 2.08–2.43 Å. There are twelve 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 (1.57 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 (1.04 Å) and one longer (1.53 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 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 two O2- atoms. There is one shorter (1.02 Å) and one longer (1.70 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 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 distorted linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.56 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 1.03 Å. In the ninth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 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 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.39 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two In3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two In3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two In3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two In3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two In3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two In3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two In3+ and two H1+ atoms.

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DOE OSTI2020

Materials Data on Na2Cu(HO)4 by Materials Project

Na2Cu(OH)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.31 Å. There are a spread of Na–O bond distances ranging from 2.26–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to six H1+ and six O2- atoms. There are a spread of Na–H bond distances ranging from 2.51–2.61 Å. There are a spread of Na–O bond distances ranging from 2.41–2.54 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and 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 Na1+ and 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 two equivalent Na1+ and 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 two equivalent Na1+ and one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cu2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cu2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cu2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cu2+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZn(HO)3 by Materials Project

NaZn(OH)3 crystallizes in the tetragonal P4_2bc space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.51 Å. Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.02 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Zn2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+, one Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Zn2+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be(HO)2 by Materials Project

Be(OH)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.66 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Be2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Be2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(HO)2 by Materials Project

Zn(OH)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.01 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 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnP2(HO)4 by Materials Project

Zn(H2PO2)2 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Zn(H2PO2)2 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PH2O2 tetrahedra and edges with two equivalent ZnO6 octahedra. There are two shorter (2.03 Å) and four longer (2.19 Å) Zn–O bond lengths. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. Both P–H bond lengths are 1.41 Å. Both P–O bond lengths are 1.53 Å. In the second P1+ site, P1+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.53 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2CuAs2(HO)24 by Materials Project

U2CuAs2(HO2)8(H2O)8 crystallizes in the tetragonal P4/nnc space group. The structure is three-dimensional and consists of sixteen water molecules and one U2CuAs2(HO2)8 framework. In the U2CuAs2(HO2)8 framework, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.82 Å) and four longer (2.31 Å) U–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.51 Å) Cu–O bond lengths. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 45°. All As–O bond lengths are 1.72 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Sc(HO)6 by Materials Project

K3Sc(H2O3)2H2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one K3Sc(H2O3)2 framework. In the K3Sc(H2O3)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to four H1+ and six O2- atoms. There are two shorter (2.82 Å) and two longer (2.85 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.61–3.08 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.52–2.65 Å. Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.20 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. The H–H bond length is 0.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sc3+, and one O2- atom. The O–O bond length is 1.53 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Sc3+, and one O2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sc3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2CuP2(HO)24 by Materials Project

U2CuP2(HO2)8(H2O)8 crystallizes in the tetragonal P4/nnc space group. The structure is three-dimensional and consists of sixteen water molecules and one U2CuP2(HO2)8 framework. In the U2CuP2(HO2)8 framework, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.82 Å) and four longer (2.32 Å) U–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and two longer (2.59 Å) Cu–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All P–O bond lengths are 1.56 Å. H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.

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