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DOE OSTI2020

Materials Data on Cs4Mg3H10 by Materials Project

Cs4Mg3H10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Cs–H bond distances ranging from 3.13–3.40 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Cs–H bond distances ranging from 3.05–3.18 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form a mixture of face and corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mg–H bond distances ranging from 1.90–2.09 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form face-sharing MgH6 octahedra. There is four shorter (1.98 Å) and two longer (2.00 Å) Mg–H bond length. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms. In the third H1- site, H1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Mg2+ atoms. In the fourth H1- site, H1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHIF7 by Materials Project

CsHIF7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to one H1+ and ten F1- atoms. The Cs–H bond length is 3.07 Å. There are a spread of Cs–F bond distances ranging from 2.99–3.35 Å. H1+ is bonded in a linear geometry to one Cs1+ and two F1- atoms. There is one shorter (1.02 Å) and one longer (1.36 Å) H–F bond length. I5+ is bonded in a 5-coordinate geometry to seven F1- atoms. There are a spread of I–F bond distances ranging from 1.90–2.57 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ and two equivalent I5+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5CeNi2(NO2)12 by Materials Project

Cs5Ce(NO2)12(Ni)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional and consists of four nickel molecules and one Cs5Ce(NO2)12 framework. In the Cs5Ce(NO2)12 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share faces with two equivalent CeO12 cuboctahedra and faces with six equivalent CsO12 cuboctahedra. There are six shorter (3.10 Å) and six longer (3.15 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with two equivalent CeO12 cuboctahedra, edges with four equivalent CsO12 cuboctahedra, and faces with four equivalent CsO12 cuboctahedra. There are a spread of Cs–O bond distances ranging from 3.34–3.62 Å. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra and faces with four equivalent CsO12 cuboctahedra. All Ce–O bond lengths are 2.97 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one N3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+, one Ce3+, and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCoH18N6(ClO2)4 by Materials Project

CsCoN6H18(O2Cl)4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one CsCoN6H18(O2Cl)4 sheet oriented in the (0, 0, 1) direction. Cs1+ is bonded in a body-centered cubic geometry to six O2- and two Cl1- atoms. There are three shorter (3.40 Å) and three longer (3.51 Å) Cs–O bond lengths. There are one shorter (3.26 Å) and one longer (3.78 Å) Cs–Cl bond lengths. Co3+ is bonded to three N+0.33- and one O2- atom to form distorted CoN3O trigonal pyramids that share a cornercorner with one ClO4 tetrahedra. There is two shorter (1.85 Å) and one longer (1.86 Å) Co–N bond length. The Co–O bond length is 2.50 Å. There are five inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N+0.33- site, N+0.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. In the fifth N+0.33- site, N+0.33- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are seventeen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one Cl1- atom. The H–Cl bond length is 2.07 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one Cl1- atom. The H–Cl bond length is 2.06 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one Cl1- atom. The H–N bond length is 1.05 Å. The H–Cl bond length is 2.07 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. The H–N bond length is 1.04 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. The H–N bond length is 1.03 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the eighth O2- site, O2- is bonded in a linear geometry to one Co3+ and one Cl1- atom. The O–Cl bond length is 1.44 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cs1+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cs1+ and three H1+ atoms. In the fourth Cl1- site, Cl1- is bonded to four O2- atoms to form ClO4 tetrahedra that share a cornercorner with one CoN3O trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Na4Cu2Si12H4O31 by Materials Project

Cs2Na4Cu2Si12H4O31 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to one H1+ and ten O2- atoms. The Cs–H bond length is 3.51 Å. There are a spread of Cs–O bond distances ranging from 3.12–3.69 Å. 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 2.45–2.62 Å. In the second 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 2.43–2.76 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are two 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 (1.56 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.97 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Si4+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMgH12(ClO2)3 by Materials Project

CsCl3Mg(H2O)6 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two magnesium;hexahydrate molecules and one CsCl3 framework. In the CsCl3 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Cl1- atoms to form corner-sharing CsCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cs–Cl bond distances ranging from 3.39–3.44 Å. In the second Cs1+ site, Cs1+ is bonded to six Cl1- atoms to form corner-sharing CsCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cs–Cl bond distances ranging from 3.40–3.45 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Cs1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Cs1+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNa2H4Cl3O2 by Materials Project

CsNa2H4O2Cl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two Cl1- atoms. There are one shorter (3.45 Å) and one longer (3.46 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two Cl1- atoms. There are one shorter (3.42 Å) and one longer (3.46 Å) Cs–Cl bond lengths. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are one shorter (2.40 Å) and one longer (2.45 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.81–2.98 Å. In the second Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are one shorter (2.39 Å) and one longer (2.42 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.81–2.90 Å. In the third Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of distorted corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 2–70°. Both Na–O bond lengths are 2.41 Å. There are a spread of Na–Cl bond distances ranging from 2.87–3.01 Å. In the fourth Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of distorted corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. There are one shorter (2.39 Å) and one longer (2.40 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.80–3.09 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 0.99 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 0.99 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 0.99 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. 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the fifth Cl1- site, Cl1- is bonded to two Cs1+ and four Na1+ atoms to form distorted corner-sharing ClCs2Na4 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two Cs1+ and four Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNa2(H5O3)3 by Materials Project

(CsNa2(H7O4)2)2H2O2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional and consists of four water molecules and one CsNa2(H7O4)2 framework. In the CsNa2(H7O4)2 framework, Cs1+ is bonded in a 3-coordinate geometry to six H1+ and seven O2- atoms. There are a spread of Cs–H bond distances ranging from 3.18–3.38 Å. There are a spread of Cs–O bond distances ranging from 3.26–3.44 Å. There are two 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 2.34–2.51 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.54 Å) and one longer (2.56 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.28–2.54 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth 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 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 distorted single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.01 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 1.01 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.01 Å. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+, one Na1+, and one O2- atom. The H–O bond length is 1.01 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.01 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and 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 single-bond geometry to one Cs1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Na1+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, two Na1+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, two Na1+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, two Na1+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, two Na1+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MgH8(CO5)2 by Materials Project

Cs2MgH8(CO5)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to one H1+ and four O2- atoms. The Cs–H bond length is 3.12 Å. There are a spread of Cs–O bond distances ranging from 3.05–3.17 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 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 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one C4+ 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 2-coordinate geometry to two equivalent Cs1+, one Mg2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3B6H12Se4Br by Materials Project

Cs3B6H12Se4Br crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to four equivalent H1+ and two equivalent Br1- atoms. There are two shorter (3.23 Å) and two longer (3.30 Å) Cs–H bond lengths. There are one shorter (3.67 Å) and one longer (3.72 Å) Cs–Br bond lengths. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded to two equivalent H1+ and two Se2- atoms to form corner-sharing BH2Se2 tetrahedra. Both B–H bond lengths are 1.21 Å. Both B–Se bond lengths are 2.07 Å. In the second B1- site, B1- is bonded to two H1+ and two equivalent Se2- atoms to form corner-sharing BH2Se2 tetrahedra. Both B–H bond lengths are 1.21 Å. Both B–Se bond lengths are 2.07 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B1- atom. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three B1- atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent B1- atoms. Br1- is bonded to six equivalent Cs1+ atoms to form face-sharing BrCs6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2BeO2 by Materials Project

Cs2BeO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.55 Å. Be2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.61 Å) Be–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Be2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to seven Cs1+ and one Be2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2O by Materials Project

Cs2O is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are one shorter (2.66 Å) and two longer (3.37 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted water-like geometry to four equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 2.82–3.65 Å. O2- is bonded in a 3-coordinate geometry to seven Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLiH4SO5 by Materials Project

CsLiH4SO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to two equivalent H1+ and five O2- atoms. Both Cs–H bond lengths are 3.16 Å. There are a spread of Cs–O bond distances ranging from 3.14–3.35 Å. Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.00 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 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and 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. All S–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Li1+, and one S4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Li1+, and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSi3HO7 by Materials Project

CsHSi3O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to one H1+ and eight O2- atoms. The Cs–H bond length is 3.21 Å. There are a spread of Cs–O bond distances ranging from 3.05–3.67 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. H1+ is bonded in a linear geometry to one Cs1+ and two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2H6CO6 by Materials Project

Cs2CH6O6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (3.02 Å) and one longer (3.16 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.05–3.38 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.32 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and 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 Cs1+ 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 one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3YF6 by Materials Project

Cs3YF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Cs–F bond lengths are 2.93 Å. In the second Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cs–F bond lengths are 2.83 Å. Y3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.18 Å) and two longer (2.24 Å) Y–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and one Y3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one Cs1+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPH4(NO)2 by Materials Project

CsPH4(NO)2 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to eight H1+ and six equivalent O2- atoms. There are a spread of Cs–H bond distances ranging from 3.03–3.40 Å. There are a spread of Cs–O bond distances ranging from 3.15–3.25 Å. P5+ is bonded in a tetrahedral geometry to two equivalent N3- and two equivalent O2- atoms. Both P–N bond lengths are 1.70 Å. Both P–O bond lengths are 1.52 Å. N3- is bonded in a trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom. O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3NO4 by Materials Project

Cs3NO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.34 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.48 Å. N5+ is bonded in a tetrahedral geometry to four O2- atoms. All N–O bond lengths are 1.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one N5+ atom.

36 MATERIALS SCIENCE↗