Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “calcite”

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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y2Al3Ga3(BO3)8 by Materials Project

Y2Ga3Al3(BO3)8 is Calcite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.32 Å) and four longer (2.37 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.32 Å) and two longer (2.37 Å) Y–O bond lengths. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share an edgeedge with one GaO6 octahedra and an edgeedge with one AlO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.03 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share edges with two AlO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.02 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share an edgeedge with one GaO6 octahedra and an edgeedge with one AlO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.03 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share an edgeedge with one GaO6 octahedra and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.98 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share an edgeedge with one GaO6 octahedra and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.97 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two GaO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+, one Al3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Ga3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Ga3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Ga3+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Ga3+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Ga3+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Ga3+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+, one Al3+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+, one Al3+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+, one Al3+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+, one Al3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCO3 by Materials Project

CaCO3 is Calcite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.46 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Ca–O bond distances ranging from 2.34–2.43 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4GdSc15(BO3)20 by Materials Project

GdLa4Sc15(BO3)20 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to six O atoms. All Gd–O bond lengths are 2.43 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.48–2.50 Å. In the second La site, La is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.48 Å) and two longer (2.49 Å) La–O bond lengths. There are seven inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the second Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the third Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.11–2.15 Å. In the fourth Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the fifth Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the sixth Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. In the seventh Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. There are ten inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are twenty-nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one B atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. The O–Sc bond length is 2.14 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one B atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one B atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. The O–Sc bond length is 2.15 Å. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Gd, one Sc, and one B atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. The O–B bond length is 1.38 Å. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Gd, one Sc, and one B atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. The O–Sc bond length is 2.08 Å. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Gd, one Sc, and one B atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoFe3(BO3)4 by Materials Project

HoFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent O2- atoms to form distorted HoO6 pentagonal pyramids that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ho–O bond lengths are 2.35 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent HoO6 pentagonal pyramids and edges with two equivalent FeO6 octahedra. There are two shorter (2.01 Å) and four longer (2.05 Å) Fe–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGa3(BO3)4 by Materials Project

SmGa3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Sm3+ is bonded to six equivalent O2- atoms to form distorted SmO6 pentagonal pyramids that share corners with six equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Sm–O bond lengths are 2.39 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent SmO6 pentagonal pyramids and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.04 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgFe(CO3)2 by Materials Project

MgFe(CO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mg–O bond lengths are 2.12 Å. Fe2+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Fe–O bond lengths are 2.18 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Fe2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbGa3(BO3)4 by Materials Project

TbGa3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent O2- atoms to form distorted TbO6 pentagonal pyramids that share corners with six equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Tb–O bond lengths are 2.35 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent TbO6 pentagonal pyramids and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuAl3(BO3)4 by Materials Project

EuAl3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Eu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.40–2.44 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCO3 by Materials Project

NaCO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na is bonded to six equivalent O atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 65°. All Na–O bond lengths are 2.44 Å. C is bonded in a trigonal planar geometry to three equivalent O atoms. All C–O bond lengths are 1.28 Å. O is bonded in a trigonal planar geometry to two equivalent Na and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyAl3(BO3)4 by Materials Project

DyAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Dy–O bond lengths are 2.34 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCd(CO3)2 by Materials Project

CaCd(CO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ca–O bond lengths are 2.37 Å. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Cd–O bond lengths are 2.35 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cd2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV(CO3)2 by Materials Project

LiV(CO3)2 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Li–O bond distances ranging from 2.16–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Li–O bond distances ranging from 2.19–2.24 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of V–O bond distances ranging from 2.04–2.11 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of V–O bond distances ranging from 2.02–2.12 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSc(BO3)2 by Materials Project

ErSc(BO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Er–O bond lengths are 2.29 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent ErO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Sc–O bond lengths are 2.14 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Sc3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mg2Fe(CO3)6 by Materials Project

Ca3Mg2Fe(CO3)6 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent MgO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ca–O bond distances ranging from 2.38–2.42 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ca–O bond lengths are 2.41 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.12 Å) and two longer (2.13 Å) Mg–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (2.14 Å) and four longer (2.16 Å) Fe–O bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuYAl6(BO3)8 by Materials Project

EuYAl6(BO3)8 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Eu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.38 Å) and four longer (2.40 Å) Eu–O bond lengths. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.35 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.96 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuAl3(BO3)4 by Materials Project

EuAl3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.42 Å. In the second Eu3+ site, Eu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.39 Å) and four longer (2.42 Å) Eu–O bond lengths. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YFe6Bi(BO3)8 by Materials Project

YFe6Bi(BO3)8 is Calcite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form distorted YO6 pentagonal pyramids that share corners with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Y–O bond distances ranging from 2.35–2.38 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one YO6 pentagonal pyramid and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one YO6 pentagonal pyramid and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent YO6 pentagonal pyramids and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are two shorter (1.99 Å) and four longer (2.05 Å) Fe–O bond lengths. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.43–2.45 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Fe3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one B3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one B3+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one B3+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSnS3 by Materials Project

ZnSnS3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Zn2+ is bonded to six equivalent S2- atoms to form distorted ZnS6 octahedra that share corners with three equivalent SnS6 octahedra, corners with six equivalent ZnS6 octahedra, edges with three equivalent SnS6 octahedra, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are three shorter (2.44 Å) and three longer (2.66 Å) Zn–S bond lengths. Sn4+ is bonded to six equivalent S2- atoms to form distorted SnS6 octahedra that share corners with three equivalent ZnS6 octahedra, corners with six equivalent SnS6 octahedra, edges with three equivalent ZnS6 octahedra, and a faceface with one ZnS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are three shorter (2.54 Å) and three longer (2.68 Å) Sn–S bond lengths. S2- is bonded to two equivalent Zn2+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing SZn2Sn2 trigonal pyramids.

36 MATERIALS SCIENCE↗