Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “coordination structure”

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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on DySi3Rh5 by Materials Project

DyRh5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to six Rh and six Si atoms. There are two shorter (3.07 Å) and four longer (3.12 Å) Dy–Rh bond lengths. There are a spread of Dy–Si bond distances ranging from 3.07–3.10 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si atoms. There are one shorter (2.34 Å) and two longer (2.49 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Dy and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.39–2.49 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Dy and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.49 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Dy and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.41–2.51 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are one shorter (2.37 Å) and four longer (2.52 Å) Rh–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Dy and six Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Dy and seven Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Dy and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuCl2 by Materials Project

EuCl2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Eu–Cl bond distances ranging from 2.95–3.56 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Eu2+ atoms to form a mixture of edge and corner-sharing ClEu4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to five equivalent Eu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4As3 by Materials Project

Pr4As3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to six equivalent As atoms. There are three shorter (3.00 Å) and three longer (3.33 Å) Pr–As bond lengths. As is bonded in a 8-coordinate geometry to eight equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CuH12(SO7)2 by Materials Project

Rb2CuH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.03 Å. There are a spread of Rb–O bond distances ranging from 2.97–3.26 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.41 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 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 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Cu2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Rb1+, one Cu2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHSeO3 by Materials Project

KHSeO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.98 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTlF4 by Materials Project

RbTlF4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.88–3.21 Å. Tl3+ is bonded to six F1- atoms to form corner-sharing TlF6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Tl–F bond distances ranging from 2.10–2.29 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Tl3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Tl3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Tl3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Tl3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Pd3O4 by Materials Project

Na2Pd3O4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are four shorter (2.39 Å) and two longer (2.80 Å) Na–O bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.07 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.09 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu5S3 by Materials Project

NaCu5S3 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to three equivalent Cu1+ and six equivalent S2- atoms. All Na–Cu bond lengths are 2.72 Å. All Na–S bond lengths are 3.06 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to one Na1+ and two equivalent S2- atoms. Both Cu–S bond lengths are 2.23 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.39 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbI3 by Materials Project

RbI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Rb–I bond distances ranging from 3.80–4.13 Å. There are three inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to two equivalent Rb and one I atom. The I–I bond length is 2.90 Å. In the second I site, I is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb and two I atoms. The I–I bond length is 3.02 Å. In the third I site, I is bonded in a 5-coordinate geometry to four equivalent Rb and one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Zn3O4 by Materials Project

K2Zn3O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.08 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.06 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.02 Å) and two longer (2.07 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent K1+ and three Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Sb5O12 by Materials Project

In3Sb5O12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. In3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of In–O bond distances ranging from 2.19–2.60 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.70 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.72 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.16 Å) Sb–O bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrNb5O14 by Materials Project

PrNb5O14 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.89 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven O2- atoms to form NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent NbO7 pentagonal bipyramids, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Nb–O bond distances ranging from 1.94–2.19 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, a cornercorner with one NbO7 pentagonal bipyramid, and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–40°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. In the third Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.93–2.50 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Pr3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Pr3+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OPr2Nb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTi11O20 by Materials Project

SrTi11O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.07 Å. There are eleven inequivalent Ti+3.45+ sites. In the first Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the second Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Ti–O bond distances ranging from 1.92–2.17 Å. In the third Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–58°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. In the fourth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the fifth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–57°. There are a spread of Ti–O bond distances ranging from 1.97–2.10 Å. In the sixth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ti–O bond distances ranging from 1.89–2.16 Å. In the seventh Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Ti–O bond distances ranging from 1.93–2.13 Å. In the eighth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–57°. There are a spread of Ti–O bond distances ranging from 1.97–2.13 Å. In the ninth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–57°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the tenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the eleventh Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Ti–O bond distances ranging from 1.97–2.10 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and four Ti+3.45+ atoms. In the second O2- site, O2- is bonded to four Ti+3.45+ atoms to form edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded to one Sr2+ and three Ti+3.45+ atoms to form distorted OSrTi3 tetrahedra that share a cornercorner with one OSrTi3 trigonal pyramid and an edgeedge with one OTi4 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.45+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and four Ti+3.45+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.45+ atoms. In the seventh O2- site, O2- is bonded to one Sr2+ and three Ti+3.45+ atoms to form a mixture of distorted corner and edge-sharing OSrTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.45+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.45+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.45+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Ti+3.45+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Ti+3.45+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Ti+3.45+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Ti+3.45+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Ti+3.45+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(YS2)2 by Materials Project

SrY2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.10–3.34 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Y–S bond distances ranging from 2.73–2.78 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Y–S bond distances ranging from 2.69–2.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing SSr2Y3 square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Y3+ atoms. In the third S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Y3 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Hg3Te4 by Materials Project

Rb2Hg3Te4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.76–4.18 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a tetrahedral geometry to four Te2- atoms. All Hg–Te bond lengths are 2.92 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Hg–Te bond distances ranging from 2.76–2.98 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two Hg2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNb7O12 by Materials Project

LaNb7O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.93 Å. There are seven inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.07–2.23 Å. In the second Nb3+ site, Nb3+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with seven NbO5 square pyramids, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–46°. There are a spread of Nb–O bond distances ranging from 2.08–2.26 Å. In the third Nb3+ site, Nb3+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Nb–O bond distances ranging from 2.09–2.18 Å. In the fourth Nb3+ site, Nb3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.05–2.28 Å. In the fifth Nb3+ site, Nb3+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–O bond distances ranging from 2.09–2.19 Å. In the sixth Nb3+ site, Nb3+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra and corners with seven NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–44°. There are a spread of Nb–O bond distances ranging from 2.10–2.21 Å. In the seventh Nb3+ site, Nb3+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, and edges with two NbO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.99–2.12 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Nb3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Nb3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Nb3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Nb3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one La3+ and three Nb3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Nb3+ atoms. In the ninth O2- site, O2- is bonded in a see-saw-like geometry to four Nb3+ atoms. In the tenth O2- site, O2- is bonded in a square co-planar geometry to four Nb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and three Nb3+ atoms. In the twelfth O2- site, O2- is bonded in a T-shaped geometry to three Nb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Nb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlGeI3 by Materials Project

TlGeI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.65–3.86 Å. Ge2+ is bonded to six I1- atoms to form edge-sharing GeI6 octahedra. There are a spread of Ge–I bond distances ranging from 2.88–3.21 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to one Tl1+ and three equivalent Ge2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Tl1+ and two equivalent Ge2+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Tl1+ and one Ge2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuPO4 by Materials Project

LuPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.27 Å) and four longer (2.34 Å) Lu–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.55 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Lu3+ and one P5+ atom.

36 MATERIALS SCIENCE↗