Search NASA⌕ Search

SEARCH · Search NASA

Results for “Projective geometries”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuBiO2 by Materials Project

CuBiO2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.83 Å. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are two shorter (2.24 Å) and four longer (2.51 Å) Bi–O bond lengths. O2- is bonded to one Cu1+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCuBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHPd by Materials Project

LiPdH crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li is bonded in a linear geometry to eight equivalent Pd and two equivalent H atoms. All Li–Pd bond lengths are 2.79 Å. Both Li–H bond lengths are 1.96 Å. Pd is bonded to eight equivalent Li and four equivalent H atoms to form a mixture of face, edge, and corner-sharing PdLi8H4 cuboctahedra. All Pd–H bond lengths are 1.99 Å. H is bonded in a distorted linear geometry to two equivalent Li and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CuO2 by Materials Project

K2CuO2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) K–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.14 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent K1+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to two equivalent K1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSnP14 by Materials Project

CdSnP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded in a tetrahedral geometry to four P+0.29- atoms. There are three shorter (2.62 Å) and one longer (2.72 Å) Cd–P bond lengths. Sn2+ is bonded in a distorted square co-planar geometry to four P+0.29- atoms. There are a spread of Sn–P bond distances ranging from 2.71–2.97 Å. There are nine inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are a spread of P–P bond distances ranging from 2.21–2.30 Å. In the second P+0.29- site, P+0.29- is bonded to one Cd2+, one Sn2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PCdSnP2 tetrahedra. In the third P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are one shorter (2.21 Å) and one longer (2.23 Å) P–P bond lengths. In the fourth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are two shorter (2.23 Å) and one longer (2.24 Å) P–P bond lengths. In the fifth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. Both P–P bond lengths are 2.22 Å. In the sixth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. The P–P bond length is 2.20 Å. In the seventh P+0.29- site, P+0.29- is bonded to one Cd2+, one Sn2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PCdSnP2 tetrahedra. In the eighth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. The P–P bond length is 2.20 Å. In the ninth P+0.29- site, P+0.29- is bonded to one Cd2+, one Sn2+, and two P+0.29- atoms to form distorted corner-sharing PCdSnP2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VAg3HgO4 by Materials Project

VAg3HgO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. V3+ is bonded in a tetrahedral geometry to four O2- atoms. All V–O bond lengths are 1.76 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.47 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.43 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.49 Å. Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.42–2.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one V3+, two Ag1+, and one Hg2+ atom to form distorted corner-sharing OVAg2Hg tetrahedra. In the second O2- site, O2- is bonded to one V3+, two Ag1+, and one Hg2+ atom to form distorted corner-sharing OVAg2Hg tetrahedra. In the third O2- site, O2- is bonded to one V3+, two Ag1+, and one Hg2+ atom to form distorted corner-sharing OVAg2Hg tetrahedra. In the fourth O2- site, O2- is bonded to one V3+ and three Ag1+ atoms to form distorted corner-sharing OVAg3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Mg(GeS7)2 by Materials Project

La6MgGe2S14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six S2- atoms. All Mg–S bond lengths are 2.64 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.22 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.13 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four La3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Te3 by Materials Project

Sb2Te3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sb3+ is bonded in a linear geometry to two Te2- atoms. There are one shorter (2.90 Å) and one longer (3.17 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Sb3+ and six equivalent Te2- atoms to form a mixture of edge and corner-sharing TeSb2Te6 hexagonal bipyramids. All Te–Te bond lengths are 3.39 Å. In the second Te2- site, Te2- is bonded to one Sb3+ and seven equivalent Te2- atoms to form distorted TeSbTe7 hexagonal bipyramids that share corners with seven TeSb2Te6 hexagonal bipyramids and edges with eighteen equivalent TeSbTe7 hexagonal bipyramids. There are six shorter (3.39 Å) and one longer (3.48 Å) Te–Te bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPb3SO11 by Materials Project

AlPb3SO11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Al is bonded in an octahedral geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.91–1.95 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.78 Å. In the second Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.70 Å. In the third Pb site, Pb is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.80 Å. S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.53 Å) S–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Pb atoms. In the second O site, O is bonded in a single-bond geometry to three Pb and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Pb and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Pb and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Pb and one S atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Al and two Pb atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Al and two Pb atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to one Al and two Pb atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Al and two Pb atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Al and two Pb atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Al and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu11PdN4 by Materials Project

PdCu11N4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Pd–Cu bond lengths are 2.74 Å. Both Pd–N bond lengths are 1.90 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Cu–Cu bond lengths are 2.54 Å. Both Cu–N bond lengths are 1.90 Å. In the second Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.71 Å. There is one shorter (1.81 Å) and one longer (1.93 Å) Cu–N bond length. In the third Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Cu–Cu bond lengths are 2.64 Å. Both Cu–N bond lengths are 1.90 Å. In the fourth Cu site, Cu is bonded in a 8-coordinate geometry to one Pd and seven Cu atoms. There are three inequivalent N sites. In the first N site, N is bonded in a linear geometry to two equivalent Cu atoms. In the second N site, N is bonded to two equivalent Pd and four equivalent Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded in a square co-planar geometry to four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi12RuO20 by Materials Project

RuBi12O20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ru4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ru–O bond lengths are 1.90 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ru4+ and three equivalent Bi3+ atoms to form distorted corner-sharing OBi3Ru tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VPPb3O8 by Materials Project

VPb3PO8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.73 Å) and three longer (1.74 Å) V–O bond length. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted single-bond geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.07 Å. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.92 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.58 Å) and three longer (2.68 Å) Pb–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ and four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3Au by Materials Project

AuTe3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Au5+ is bonded in a linear geometry to two equivalent Te+1.67- atoms. Both Au–Te bond lengths are 2.64 Å. There are two inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a distorted single-bond geometry to one Au5+ and one Te+1.67- atom. The Te–Te bond length is 3.70 Å. In the second Te+1.67- site, Te+1.67- is bonded to six Te+1.67- atoms to form a mixture of edge and corner-sharing TeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Te–Te bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Mg(SiS7)2 by Materials Project

La6MgSi2S14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.62 Å) and three longer (2.63 Å) Mg–S bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.17 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.12 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four La3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four La3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrH4C4NO10 by Materials Project

CrC4NH4O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (1.99 Å) and two longer (2.04 Å) Cr–O bond lengths. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) C–O bond length. N3- is bonded to eight equivalent O2- atoms to form distorted edge-sharing NO8 hexagonal bipyramids. There are four shorter (3.10 Å) and four longer (3.12 Å) N–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and two equivalent N3- atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdV2Fe10N by Materials Project

GdV2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a linear geometry to two equivalent V, ten Fe, and two equivalent N atoms. Both Gd–V bond lengths are 3.08 Å. There are two shorter (3.07 Å) and eight longer (3.25 Å) Gd–Fe bond lengths. Both Gd–N bond lengths are 2.38 Å. V is bonded in a 10-coordinate geometry to one Gd, one V, and twelve Fe atoms. The V–V bond length is 2.42 Å. There are a spread of V–Fe bond distances ranging from 2.61–2.92 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.46 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.45 Å) and two longer (2.65 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded to two equivalent Gd, two equivalent V, and eight Fe atoms to form distorted FeGd2V2Fe8 cuboctahedra that share corners with ten equivalent FeGd2V2Fe8 cuboctahedra, corners with two equivalent NGd2Fe4 octahedra, edges with four equivalent FeGd2V2Fe8 cuboctahedra, faces with six equivalent FeGd2V2Fe8 cuboctahedra, and faces with two equivalent NGd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.38 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Gd, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.39 Å. N is bonded to two equivalent Gd and four Fe atoms to form NGd2Fe4 octahedra that share corners with eight equivalent FeGd2V2Fe8 cuboctahedra, corners with two equivalent NGd2Fe4 octahedra, and faces with eight equivalent FeGd2V2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu2BiO4 by Materials Project

LiCu2BiO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.01 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.21 Å. O2- is bonded to one Li1+, two equivalent Cu2+, and one Bi3+ atom to form a mixture of edge and corner-sharing OLiCu2Bi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Pb14Cl4O17 by Materials Project

V2Pb14O17Cl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. There are seven inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.51 Å. There are a spread of Pb–Cl bond distances ranging from 3.42–3.55 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.83 Å. There are a spread of Pb–Cl bond distances ranging from 3.05–3.41 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are one shorter (2.25 Å) and two longer (2.37 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.22–3.64 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.55 Å. There are a spread of Pb–Cl bond distances ranging from 3.35–3.72 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.02 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–3.15 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ and four Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Pb2+ atoms. In the eighth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted body-centered cubic geometry to eight Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to seven Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2PtPbI6O19 by Materials Project

PtPbH2O19I6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Pt4+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.02 Å) and two longer (2.03 Å) Pt–O bond lengths. Pb2+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.23 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.92 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.93 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.93 Å. In the fourth O2- site, O2- is bonded in a water-like geometry to one Pb2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.92 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.92 Å. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.92 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. There are six inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the sixth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗