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DOE OSTI2020

Materials Data on Na4V10Co(H11O13)4 by Materials Project

Na4V10Co(H5O6)8(H2O)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules, two water molecules, and one Na4V10Co(H5O6)8 framework. In the Na4V10Co(H5O6)8 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.72 Å. In the second Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.46 Å. In the third Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.47 Å. There are five inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.66–2.27 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.38 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.31 Å. In the fourth V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.12 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.66–2.38 Å. Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 2.02–2.07 Å. There are twenty 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 one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 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 (1.73 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 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 1.00 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 single-bond geometry to one O atom. The H–O bond length is 0.99 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 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 0.99 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. 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 single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventeenth 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 eighteenth 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 nineteenth 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 twentieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two V atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the fifth O site, O is bonded in a distorted water-like geometry to one Co and two H atoms. In the sixth O site, O is bonded in a single-bond geometry to one V atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Co and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one V atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two V and one H atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to two V atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the fifteenth O site, O is bonded in a single-bond geometry to one V atom. In the sixteenth O site, O is bonded in a distorted water-like geometry to two V atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eighteenth O site, O is bonded in a distorted linear geometry to one Na and one V atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twentieth O site, O is bonded to six V atoms to form edge-sharing OV6 octahedra. In the twenty-first O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the twenty-second O site, O is bonded in a water-like geometry to two V atoms. In the twenty-third O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twenty-fourth O site, O is bonded in a distorted water-like geometry to one Co and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlFe3(SO7)6 by Materials Project

(Fe(SO5)2)3AlO6(O2)3 crystallizes in the trigonal P-31c space group. The structure is zero-dimensional and consists of six oxygen molecules, two AlO6 clusters, and two Fe(SO5)2 clusters. In each AlO6 cluster, Al is bonded in an octahedral geometry to six equivalent O atoms. All Al–O bond lengths are 1.84 Å. O is bonded in a single-bond geometry to one Al atom. In each Fe(SO5)2 cluster, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent SO4 tetrahedra. There is three shorter (1.79 Å) and three longer (1.95 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Fe–O bond lengths are 2.01 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCuC2 by Materials Project

RbCuC2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight C1- atoms. All Rb–C bond lengths are 3.31 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight C1- atoms. All Rb–C bond lengths are 3.31 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two C1- atoms. Both Cu–C bond lengths are 1.84 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two C1- atoms. Both Cu–C bond lengths are 1.84 Å. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded in a distorted linear geometry to four Rb1+, one Cu1+, and one C1- atom. The C–C bond length is 1.25 Å. In the second C1- site, C1- is bonded in a distorted linear geometry to four Rb1+, one Cu1+, and one C1- atom. The C–C bond length is 1.25 Å. In the third C1- site, C1- is bonded in a distorted linear geometry to four Rb1+, one Cu1+, and one C1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu5Ga3 by Materials Project

Lu5Ga3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six Ga atoms. All Lu–Ga bond lengths are 3.02 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six Ga atoms. All Lu–Ga bond lengths are 3.02 Å. In the third Lu site, Lu is bonded in a 3-coordinate geometry to five Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.94–3.48 Å. In the fourth Lu site, Lu is bonded in a 3-coordinate geometry to five Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.94–3.48 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Lu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu13I15 by Materials Project

Cu2I3Cu11I12 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Cu11I12 sheet oriented in the (0, 0, 1) direction and one Cu2I3 sheet oriented in the (0, 0, 1) direction. In the Cu11I12 sheet, there are eleven inequivalent Cu+1.15+ sites. In the first Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.58–2.70 Å. In the second Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.63 Å. In the third Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.62 Å. In the fourth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the fifth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the sixth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.62 Å. In the seventh Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.62 Å. In the eighth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.63 Å. In the ninth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.63 Å. In the tenth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.57–2.64 Å. In the eleventh Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.46–2.68 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Cu+1.15+ atom. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.15+ atoms. In the third I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the fourth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the fifth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the sixth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the seventh I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the eighth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the ninth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the tenth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the eleventh I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the twelfth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the Cu2I3 sheet, there are two inequivalent Cu+1.15+ sites. In the first Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.60 Å) and one longer (2.66 Å) Cu–I bond lengths. In the second Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.47–2.71 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.15+ atoms. In the second I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the third I1- site, I1- is bonded in a single-bond geometry to one Cu+1.15+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca19In8N7 by Materials Project

Ca19In8N7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the second Ca site, Ca is bonded in a water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the third Ca site, Ca is bonded in a water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the fourth Ca site, Ca is bonded in a linear geometry to four In and two N atoms. There are two shorter (3.64 Å) and two longer (3.66 Å) Ca–In bond lengths. There are one shorter (2.36 Å) and one longer (2.46 Å) Ca–N bond lengths. In the fifth Ca site, Ca is bonded in a water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. There are one shorter (2.41 Å) and one longer (2.42 Å) Ca–N bond lengths. In the sixth Ca site, Ca is bonded in a distorted water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the seventh Ca site, Ca is bonded in a linear geometry to four In and two N atoms. All Ca–In bond lengths are 3.65 Å. There are one shorter (2.36 Å) and one longer (2.46 Å) Ca–N bond lengths. In the eighth Ca site, Ca is bonded in a water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the ninth Ca site, Ca is bonded in a linear geometry to four In and two N atoms. All Ca–In bond lengths are 3.65 Å. There are one shorter (2.36 Å) and one longer (2.46 Å) Ca–N bond lengths. In the tenth Ca site, Ca is bonded in a linear geometry to four In and two N atoms. All Ca–In bond lengths are 3.65 Å. There are one shorter (2.36 Å) and one longer (2.46 Å) Ca–N bond lengths. In the eleventh Ca site, Ca is bonded in an octahedral geometry to six N atoms. There are four shorter (2.56 Å) and two longer (2.57 Å) Ca–N bond lengths. In the twelfth Ca site, Ca is bonded in a linear geometry to four In and two N atoms. All Ca–In bond lengths are 3.65 Å. There are one shorter (2.36 Å) and one longer (2.46 Å) Ca–N bond lengths. In the thirteenth Ca site, Ca is bonded in a water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the fourteenth Ca site, Ca is bonded in a distorted water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. There are four inequivalent In sites. In the first In site, In is bonded to nine Ca and three In atoms to form InCa9In3 cuboctahedra that share corners with three InCa9In3 cuboctahedra, corners with six NCa6 octahedra, edges with three equivalent InCa9In3 cuboctahedra, faces with six InCa9In3 cuboctahedra, and faces with four NCa6 octahedra. The corner-sharing octahedral tilt angles are 48°. All In–In bond lengths are 3.14 Å. In the second In site, In is bonded to nine Ca and three In atoms to form InCa9In3 cuboctahedra that share corners with three InCa9In3 cuboctahedra, corners with six NCa6 octahedra, edges with three equivalent InCa9In3 cuboctahedra, faces with six InCa9In3 cuboctahedra, and faces with four NCa6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are one shorter (3.14 Å) and one longer (3.15 Å) In–In bond lengths. In the third In site, In is bonded to nine Ca and three In atoms to form InCa9In3 cuboctahedra that share corners with three InCa9In3 cuboctahedra, corners with six NCa6 octahedra, edges with three equivalent InCa9In3 cuboctahedra, faces with six InCa9In3 cuboctahedra, and faces with four NCa6 octahedra. The corner-sharing octahedral tilt angles are 48°. The In–In bond length is 3.14 Å. In the fourth In site, In is bonded to nine Ca and three In atoms to form InCa9In3 cuboctahedra that share corners with three InCa9In3 cuboctahedra, corners with six NCa6 octahedra, edges with three equivalent InCa9In3 cuboctahedra, faces with six InCa9In3 cuboctahedra, and faces with four NCa6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are six inequivalent N sites. In the first N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight InCa9In3 cuboctahedra, corners with two NCa6 octahedra, edges with four NCa6 octahedra, and faces with four InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight InCa9In3 cuboctahedra, corners with two NCa6 octahedra, edges with four NCa6 octahedra, and faces with four InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight InCa9In3 cuboctahedra, corners with two NCa6 octahedra, edges with four NCa6 octahedra, and faces with four InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight InCa9In3 cuboctahedra, corners with two NCa6 octahedra, edges with four NCa6 octahedra, and faces with four InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight InCa9In3 cuboctahedra, corners with two NCa6 octahedra, edges with four NCa6 octahedra, and faces with four InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with six NCa6 octahedra and faces with eight InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReNF6 by Materials Project

ReNF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ReNF6 clusters. Re3+ is bonded in a distorted octahedral geometry to one N3+ and five F1- atoms. The Re–N bond length is 1.74 Å. There is four shorter (1.88 Å) and one longer (1.91 Å) Re–F bond length. N3+ is bonded in a distorted linear geometry to one Re3+ and one F1- atom. The N–F bond length is 1.29 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one N3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiH4 by Materials Project

SiH4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four silane molecules. Si4- is bonded in a tetrahedral geometry to four H1+ atoms. All Si–H bond lengths are 1.49 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Si4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Si4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGeH12(OF)6 by Materials Project

Mg(H2O)6GeF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two magnesium;hexahydrate molecules and two GeF6 clusters. In each GeF6 cluster, Ge4+ is bonded in an octahedral geometry to six F1- atoms. All Ge–F bond lengths are 1.84 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrF6 by Materials Project

IrF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four IrF6 clusters. Ir is bonded in an octahedral geometry to six F atoms. All Ir–F bond lengths are 1.88 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ir atom. In the second F site, F is bonded in a single-bond geometry to one Ir atom. In the third F site, F is bonded in a single-bond geometry to one Ir atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BNF8 by Materials Project

BF4NF4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four tetrafluoroazanium molecules and four BF4 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoN3Cl5 by Materials Project

CoCl4N2NCl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules, four chloramine molecules, and four CoCl4 clusters. In each CoCl4 cluster, Co2+ is bonded in a tetrahedral geometry to four Cl1- atoms. All Co–Cl bond lengths are 2.14 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is quartz (alpha)-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the second 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 (1.63 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 (1.63 Å) Si–O bond length. In the fourth 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 (1.63 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNi by Materials Project

NiTi is alpha iridium vanadium-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are nine inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to one Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. There are four shorter (2.55 Å) and four longer (2.65 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.59 Å. In the third Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.65 Å. In the fourth Ti site, Ti is bonded in a 10-coordinate geometry to two Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. All Ti–Ni bond lengths are 2.83 Å. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.46 Å. In the sixth Ti site, Ti is bonded in a 8-coordinate geometry to one Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. There are four shorter (2.55 Å) and four longer (2.65 Å) Ti–Ni bond lengths. In the seventh Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.59 Å. In the eighth Ti site, Ti is bonded in a 10-coordinate geometry to two Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. All Ti–Ni bond lengths are 2.83 Å. In the ninth Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.46 Å. Ni is bonded in a 8-coordinate geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg2P2H31O23 by Materials Project

KMg2P2(H9O7)3(H2O)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two water molecules and one KMg2P2(H9O7)3 framework. In the KMg2P2(H9O7)3 framework, K1+ is bonded in a 1-coordinate geometry to two H1+ and four O2- atoms. Both K–H bond lengths are 2.65 Å. There are a spread of K–O bond distances ranging from 2.62–3.24 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.42 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.56 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are twenty-seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 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 linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.56 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 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 1.01 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ 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 one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the thirteenth 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 fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twentieth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the twenty-first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the twenty-sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.51 Å) H–O bond length. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCaP3H4O11 by Materials Project

KCaP3H4O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.88 Å. There are a spread of K–O bond distances ranging from 2.76–3.30 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.99 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form CaO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.52 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form CaO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.42–2.49 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ 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 one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one K1+, one Ca2+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ca2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ca2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3CrH80S8(NO7)8 by Materials Project

CrH12(SO7)2(ZnH12(SO7)2)3(NH4)8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight ammonium molecules, one CrH12(SO7)2 cluster, and three ZnH12(SO7)2 clusters. In the CrH12(SO7)2 cluster, Cr is bonded in an octahedral geometry to six O atoms. There are a spread of Cr–O bond distances ranging from 2.10–2.27 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Cr and two H atoms. In the second O site, O is bonded in a distorted single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Cr and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Cr and two H atoms. In each ZnH12(SO7)2 cluster, Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.16 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. In the second O site, O is bonded in a distorted single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one H and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms.

36 MATERIALS SCIENCE↗