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DOE OSTI2020

Materials Data on RbPaF6 by Materials Project

RbPaF6 crystallizes in the orthorhombic Cmme space group. The structure is two-dimensional and consists of two RbPaF6 sheets oriented in the (0, 1, 0) direction. Rb1+ is bonded in a distorted body-centered cubic geometry to eight equivalent F1- atoms. There are four shorter (3.01 Å) and four longer (3.08 Å) Rb–F bond lengths. Pa5+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.13 Å) and four longer (2.34 Å) Pa–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Pa5+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Pa5+ atoms.

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Materials Data on RbBrF4 by Materials Project

RbBrF4 crystallizes in the tetragonal I4/mcm space group. The structure is two-dimensional and consists of two RbBrF4 sheets oriented in the (0, 0, 1) direction. Rb is bonded in a distorted body-centered cubic geometry to eight equivalent F atoms. All Rb–F bond lengths are 3.06 Å. Br is bonded in a square co-planar geometry to four equivalent F atoms. All Br–F bond lengths are 1.93 Å. F is bonded in a 1-coordinate geometry to two equivalent Rb and one Br atom.

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Materials Data on NdI2 by Materials Project

NdI2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two NdI2 sheets oriented in the (0, 0, 1) direction. Nd2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Nd–I bond lengths are 3.33 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Nd2+ atoms.

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Materials Data on Ca3Cu2(BrO2)2 by Materials Project

Ca3Cu2O4Br2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ca3Cu2O4Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ca–O bond lengths are 2.48 Å. All Ca–Br bond lengths are 3.09 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.53 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- and one Br1- atom. All Cu–O bond lengths are 1.94 Å. The Cu–Br bond length is 3.02 Å. O2- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. Br1- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and one Cu2+ atom.

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Materials Data on BaBi4(IO2)2 by Materials Project

BaOBi2O3(BiI)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaOBi2O3 sheets oriented in the (0, 0, 1) direction and four BiI sheets oriented in the (0, 0, 1) direction. In each BaOBi2O3 sheet, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.76 Å. Bi2+ is bonded to four equivalent O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. All Bi–O bond lengths are 2.24 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Bi2+ atoms to form a mixture of distorted corner and edge-sharing OBa2Bi2 tetrahedra. In each BiI sheet, Bi2+ is bonded in a 4-coordinate geometry to four equivalent I1- atoms. All Bi–I bond lengths are 3.51 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Bi2+ atoms.

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Materials Data on YCu2Bi2(SeO2)2 by Materials Project

Bi2YO4Cu2Se2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two CuSe sheets oriented in the (0, 0, 1) direction and two Y(BiO2)2 sheets oriented in the (0, 0, 1) direction. In each CuSe sheet, Cu+1.50+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Cu+1.50+ atoms. In each Y(BiO2)2 sheet, Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.40 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.25 Å. O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OY2Bi2 tetrahedra.

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Materials Data on HoTe2ClO5 by Materials Project

HoTe2O5Cl crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one HoTe2O5Cl sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ho–O bond distances ranging from 2.28–2.36 Å. The Ho–Cl bond length is 2.88 Å. In the second Ho3+ site, Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.56 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.55 Å. The Te–Cl bond length is 3.20 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.59 Å. The Te–Cl bond length is 3.14 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.92–2.35 Å. The Te–Cl bond length is 3.01 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.91–2.36 Å. The Te–Cl bond length is 3.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Te4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ho3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Te4+ atoms.

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Materials Data on BaBi4(ClO3)2 by Materials Project

BaOBi2O3(BiOCl)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaOBi2O3 sheets oriented in the (0, 0, 1) direction and two BiOCl sheets oriented in the (0, 0, 1) direction. In each BaOBi2O3 sheet, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.73 Å. Bi3+ is bonded to four equivalent O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. All Bi–O bond lengths are 2.22 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Bi2 tetrahedra. In each BiOCl sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.35 Å. All Bi–Cl bond lengths are 3.15 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.

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Materials Data on LaPb6BrO7 by Materials Project

LaPb6O7Br crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two LaPb6O7Br sheets oriented in the (0, 1, 0) direction. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.54 Å) and four longer (2.63 Å) La–O bond lengths. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent Br1- atoms. There are one shorter (2.26 Å) and two longer (2.33 Å) Pb–O bond lengths. Both Pb–Br bond lengths are 3.39 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.55 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.26 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two Pb2+ atoms to form a mixture of edge and corner-sharing OLa2Pb2 tetrahedra. In the second O2- site, O2- is bonded to one La3+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing OLaPb3 tetrahedra. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to four Pb2+ atoms. Br1- is bonded in a distorted square co-planar geometry to four equivalent Pb2+ atoms.

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Materials Data on BaBi4(BrO3)2 by Materials Project

BaOBi2O3(BiOBr)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaOBi2O3 sheets oriented in the (0, 0, 1) direction and two BiOBr sheets oriented in the (0, 0, 1) direction. In each BaOBi2O3 sheet, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.75 Å. Bi3+ is bonded to four equivalent O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. All Bi–O bond lengths are 2.22 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Bi2 tetrahedra. In each BiOBr sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.36 Å. All Bi–Br bond lengths are 3.26 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Br1- is bonded in a 12-coordinate geometry to four equivalent Bi3+ atoms.

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Materials Data on Bi2Pd by Materials Project

PdBi2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two PdBi2 sheets oriented in the (0, 0, 1) direction. Pd is bonded in a body-centered cubic geometry to eight equivalent Bi atoms. All Pd–Bi bond lengths are 3.00 Å. Bi is bonded in a 4-coordinate geometry to four equivalent Pd atoms.

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Materials Data on Sr(H8O5)2 by Materials Project

Sr(H8O5)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Sr(H8O5)2 sheets oriented in the (0, 0, 1) direction. Sr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.67 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.68 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.66 Å) H–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four H and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the third O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two H atoms.

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Materials Data on Ba(H8O5)2 by Materials Project

Ba(H8O5)2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two Ba(H8O5)2 sheets oriented in the (0, 0, 1) direction. Ba is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.87 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the fifth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the ninth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the thirteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 5-coordinate geometry to four H and one O atom. In the third O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Ba and two H atoms.

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Materials Data on Ca(H8O5)2 by Materials Project

Ca(H8O5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Ca(H8O5)2 sheets oriented in the (0, 0, 1) direction. Ca is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.79 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the tenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the eleventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the fifteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 5-coordinate geometry to four H and one O atom. In the third O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Ca and two H atoms.

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Materials Data on Ca(H8O5)2 by Materials Project

Ca(H8O5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Ca(H8O5)2 sheets oriented in the (0, 0, 1) direction. In one of the Ca(H8O5)2 sheets, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.52 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.77 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the tenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four H and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded in a 1-coordinate geometry to four H and one O atom. In the third O site, O is bonded in a water-like geometry to two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In one of the Ca(H8O5)2 sheets, Ca is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.61 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. In the ninth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the thirteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 5-coordinate geometry to four H and one O atom. In the third O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Ca and two H atoms.

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DOE OSTI2020

Materials Data on Sr(H8O5)2 by Materials Project

Sr(H8O5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Sr(H8O5)2 sheets oriented in the (0, 0, 1) direction. In one of the Sr(H8O5)2 sheets, Sr is bonded in a 8-coordinate geometry to one H and seven O atoms. The Sr–H bond length is 2.68 Å. There are a spread of Sr–O bond distances ranging from 2.51–2.77 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the third H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the seventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a distorted linear geometry to one Sr and two O atoms. There is one shorter (1.03 Å) and one longer (1.49 Å) H–O bond length. In the fifteenth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a single-bond geometry to one H and one O atom. In the third O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to one Sr and three H atoms. In the seventh O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In one of the Sr(H8O5)2 sheets, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.74 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twelfth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 5-coordinate geometry to four H and one O atom. In the third O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(H8O5)2 by Materials Project

Ca(H8O5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Ca(H8O5)2 sheets oriented in the (0, 0, 1) direction. In one of the Ca(H8O5)2 sheets, Ca is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.74 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the tenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twelfth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the thirteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four H and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded in a 5-coordinate geometry to four H and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In one of the Ca(H8O5)2 sheets, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.90 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the seventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.46 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eleventh H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twelfth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 4-coordinate geometry to three H and one O atom. In the third O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fifth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(H8O5)2 by Materials Project

Sr(H8O5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Sr(H8O5)2 ribbon oriented in the (0, 1, 0) direction and one Sr(H8O5)2 sheet oriented in the (0, 0, 1) direction. In the Sr(H8O5)2 ribbon, Sr is bonded in a 8-coordinate geometry to one H and seven O atoms. The Sr–H bond length is 2.55 Å. There are a spread of Sr–O bond distances ranging from 2.54–2.77 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eleventh H site, H is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.55 Å) H–O bond length. In the twelfth H site, H is bonded in a single-bond geometry to one Sr and one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two H atoms. In the second O site, O is bonded in a single-bond geometry to one H atom. In the third O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the Sr(H8O5)2 sheet, Sr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.00 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.56 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the tenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the eleventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.51 Å) H–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to four H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 4-coordinate geometry to three H and one O atom. In the third O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms.

36 MATERIALS SCIENCE↗