Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “PYRITE”

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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NiAs2 by Materials Project

NiAs2 is Pyrite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ni2+ is bonded to six As1- atoms to form NiAs6 octahedra that share corners with ten equivalent NiAs6 octahedra, corners with six AsNi3As tetrahedra, and an edgeedge with one NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Ni–As bond distances ranging from 2.37–2.41 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded to three equivalent Ni2+ and one As1- atom to form distorted AsNi3As tetrahedra that share corners with three equivalent NiAs6 octahedra and corners with fifteen AsNi3As tetrahedra. The corner-sharing octahedra tilt angles range from 71–79°. The As–As bond length is 2.49 Å. In the second As1- site, As1- is bonded to three equivalent Ni2+ and one As1- atom to form distorted AsNi3As tetrahedra that share corners with three equivalent NiAs6 octahedra, corners with thirteen AsNi3As tetrahedra, and an edgeedge with one AsNi3As tetrahedra. The corner-sharing octahedra tilt angles range from 75–84°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(CuS5)2 by Materials Project

Fe3(CuS5)2 is pyrite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.22–2.31 Å. In the second Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.22–2.31 Å. In the third Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.26–2.33 Å. In the fourth Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.22–2.30 Å. In the fifth Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with four CuS6 octahedra and corners with eight FeS6 octahedra. The corner-sharing octahedra tilt angles range from 60–67°. There are a spread of Fe–S bond distances ranging from 2.26–2.34 Å. In the sixth Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 61–68°. There are a spread of Fe–S bond distances ranging from 2.22–2.31 Å. In the seventh Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.25–2.35 Å. In the eighth Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.25–2.35 Å. In the ninth Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with four CuS6 octahedra and corners with eight FeS6 octahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.26–2.33 Å. In the tenth Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with four FeS6 octahedra, corners with eight CuS6 octahedra, and corners with two SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are two shorter (2.25 Å) and four longer (2.28 Å) Fe–S bond lengths. In the eleventh Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.26–2.33 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with four FeS6 octahedra, corners with eight CuS6 octahedra, and a cornercorner with one SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.22–2.32 Å. There are eight inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with ten FeS6 octahedra, and a cornercorner with one SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Cu–S bond distances ranging from 2.38–2.47 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with ten FeS6 octahedra, and corners with two SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Cu–S bond distances ranging from 2.39–2.48 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with four equivalent CuS6 octahedra, corners with eight FeS6 octahedra, and corners with four SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are a spread of Cu–S bond distances ranging from 2.39–2.48 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with four CuS6 octahedra, corners with eight FeS6 octahedra, and corners with four SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are four shorter (2.39 Å) and two longer (2.46 Å) Cu–S bond lengths. In the fifth Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with ten FeS6 octahedra, and corners with two SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Cu–S bond distances ranging from 2.37–2.47 Å. In the sixth Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with ten FeS6 octahedra, and corners with two SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Cu–S bond distances ranging from 2.36–2.47 Å. In the seventh Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with four CuS6 octahedra, corners with eight FeS6 octahedra, and corners with three SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Cu–S bond distances ranging from 2.38–2.48 Å. In the eighth Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with four equivalent CuS6 octahedra, corners with eight FeS6 octahedra, and corners with four SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are four shorter (2.39 Å) and two longer (2.46 Å) Cu–S bond lengths. There are forty inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.20 Å. In the second S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.15 Å. In the third S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.17 Å. In the fourth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.20 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.14 Å. In the sixth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to three Fe3+ and one S+1.20- atom. The S–S bond length is 2.20 Å. In the seventh S+1.20- site, S+1.20- is bonded to one Fe3+, two Cu+1.50+, and one S+1.20- atom to form distorted SFeCu2S tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS6 octahedra, and corners with six SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 69–80°. The S–S bond length is 2.09 Å. In the eighth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.14 Å. In the ninth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.16 Å. In the tenth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.11 Å. In the eleventh S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to three Fe3+ and one S+1.20- atom. The S–S bond length is 2.19 Å. In the twelfth S+1.20- site, S+1.20- is bonded to two Fe3+, one Cu+1.50+, and one S+1.20- atom to form distorted SFe2CuS tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS6 octahedra, and corners with two SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 72–81°. The S–S bond length is 2.11 Å. In the thirteenth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to one Fe3+, two Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.10 Å. In the fourteenth S+1.20- site, S+1.20- is bonded to one Fe3+, two Cu+1.50+, and one S+1.20- atom to form distorted SFeCu2S tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS6 octahedra, and corners with three SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 70–79°. The S–S bond length is 2.07 Å. In the fifteenth S+1.20- site, S+1.20- is bonded to one Fe3+, two Cu+1.50+, and one S+1.20- atom to form distorted SFeCu2S tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS6 octahedra, and corners with seven SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 69–80°. The S–S bond length is 2.08 Å. In the sixteenth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.16 Å. In the seventeenth S+1.20- site, S+1.20- is bonded to two Fe3+, one Cu+1.50+, and one S+1.20- atom to form distorted SFe2CuS tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS6 octahedra, and a cornercorner with one SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 72–81°. The S–S bond length is 2.11 Å. In the eighteenth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.15 Å. In the nineteenth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to one Fe3+, two Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.12 Å. In the twentieth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to one Fe3+, two Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.09 Å. In the twenty-first S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. In the twenty-second S+1.20- site, S+1.20- is bonded to one Fe3+, two Cu+1.50+, and one S+1.20- atom to form distorted SFeCu2S tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS6 octahedra, and corners with three SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 70–79°. In the twenty-third S+1.20- site, S+1.20- is bonded to two Fe3+, one Cu+1.50+, and one S+1.20- atom to form distorted SFe2CuS tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS6 octahedra, and corners with two SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 72–82°. In the twenty-fourth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. In the tw

36 MATERIALS SCIENCE↗
DOE OSTI2013

Materials Data on Rh9Se20 by Materials Project

Rh9Se20 is pyrite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty inequivalent Rh+3.78+ sites. In the first Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form RhSe6 octahedra that share corners with ten RhSe6 octahedra and a cornercorner with one SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Rh–Se bond distances ranging from 2.49–2.57 Å. In the second Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are four shorter (2.53 Å) and two longer (2.54 Å) Rh–Se bond lengths. In the third Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Rh–Se bond distances ranging from 2.52–2.55 Å. In the fourth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are five shorter (2.53 Å) and one longer (2.54 Å) Rh–Se bond lengths. In the fifth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. All Rh–Se bond lengths are 2.53 Å. In the sixth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. All Rh–Se bond lengths are 2.53 Å. In the seventh Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form RhSe6 octahedra that share corners with ten RhSe6 octahedra and a cornercorner with one SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Rh–Se bond distances ranging from 2.50–2.57 Å. In the eighth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form RhSe6 octahedra that share corners with ten RhSe6 octahedra and a cornercorner with one SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Rh–Se bond distances ranging from 2.49–2.57 Å. In the ninth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form RhSe6 octahedra that share corners with ten RhSe6 octahedra and a cornercorner with one SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Rh–Se bond distances ranging from 2.51–2.57 Å. In the tenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. In the eleventh Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are four shorter (2.53 Å) and two longer (2.54 Å) Rh–Se bond lengths. In the twelfth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. In the thirteenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Rh–Se bond distances ranging from 2.52–2.55 Å. In the fourteenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. In the fifteenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form RhSe6 octahedra that share corners with ten RhSe6 octahedra and a cornercorner with one SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Rh–Se bond distances ranging from 2.51–2.56 Å. In the sixteenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. In the seventeenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form RhSe6 octahedra that share corners with ten RhSe6 octahedra and a cornercorner with one SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Rh–Se bond distances ranging from 2.51–2.57 Å. In the eighteenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. In the nineteenth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. In the twentieth Rh+3.78+ site, Rh+3.78+ is bonded to six Se+1.70- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. All Rh–Se bond lengths are 2.53 Å. There are forty inequivalent Se+1.70- sites. In the first Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.44 Å. In the second Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.48 Å. In the third Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.46 Å. In the fourth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.56 Å. In the fifth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.59 Å. In the sixth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.45 Å. In the seventh Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.59 Å. In the eighth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.50 Å. In the ninth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. In the tenth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the eleventh Se+1.70- site, Se+1.70- is bonded to three Rh+3.78+ and one Se+1.70- atom to form distorted SeRh3Se tetrahedra that share corners with two RhSe6 octahedra and corners with two equivalent SeRh3Se tetrahedra. The corner-sharing octahedral tilt angles are 79°. The Se–Se bond length is 2.48 Å. In the twelfth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the thirteenth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. In the fourteenth Se+1.70- site, Se+1.70- is bonded to three Rh+3.78+ and one Se+1.70- atom to form distorted SeRh3Se tetrahedra that share corners with two RhSe6 octahedra and corners with two equivalent SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 78–79°. In the fifteenth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.59 Å. In the sixteenth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.59 Å. In the seventeenth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the eighteenth Se+1.70- site, Se+1.70- is bonded to three Rh+3.78+ and one Se+1.70- atom to form distorted SeRh3Se tetrahedra that share corners with two RhSe6 octahedra. The corner-sharing octahedral tilt angles are 79°. In the nineteenth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the twentieth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. In the twenty-first Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.54 Å. In the twenty-second Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.44 Å. In the twenty-third Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.56 Å. In the twenty-fourth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.57 Å. In the twenty-fifth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.44 Å. In the twenty-sixth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.58 Å. In the twenty-seventh Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. In the twenty-eighth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.58 Å. In the twenty-ninth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the thirtieth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.56 Å. In the thirty-first Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Rh+3.78+ and one Se+1.70- atom. In the thirty-second Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.56 Å. In the thirty-third Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the thirty-fourth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the thirty-fifth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.58 Å. In the thirty-sixth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. The Se–Se bond length is 2.58 Å. In the thirty-seventh Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the thirty-eighth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the thirty-ninth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom. In the fortieth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Rh+3.78+ and one Se+1.70- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr4H67C20(NO)16 by Materials Project

(CrO4)4(C4NH11)3(CN3H6)4C4NH10 is Pyrite structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four cq4 molecules, four guanidinium molecules, one tetramethylammonium molecule, and three tetramethylammonium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2Pt by Materials Project

PtP2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Pt2- is bonded to six equivalent P1+ atoms to form corner-sharing PtP6 octahedra. The corner-sharing octahedral tilt angles are 65°. All Pt–P bond lengths are 2.42 Å. P1+ is bonded in a trigonal non-coplanar geometry to three equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Rh by Materials Project

RhTe2 is pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Rh4+ is bonded to six equivalent Te2- atoms to form corner-sharing RhTe6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Rh–Te bond lengths are 2.70 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Rh4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5GdO4 by Materials Project

Na5GdO4 is pyrite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.41 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.82 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent GdO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. Gd3+ is bonded to four O2- atoms to form GdO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.16–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Gd3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Gd3+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form corner-sharing ONa5Gd octahedra. The corner-sharing octahedra tilt angles range from 42–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4ZrNb(TeO6)2 by Materials Project

Li4ZrNb(TeO6)2 is pyrite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.48 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.55 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.47 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.51 Å. Zr3+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Zr–O bond distances ranging from 2.06–2.16 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Nb–O bond distances ranging from 1.97–2.12 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Te–O bond distances ranging from 1.92–2.02 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Te–O bond distances ranging from 1.99–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cu(TeO3)4 by Materials Project

Li3Cu(TeO3)4 is pyrite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.49 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three TeO6 octahedra, edges with three TeO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three TeO6 octahedra, edges with three TeO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Li–O bond distances ranging from 2.05–2.35 Å. Cu1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–1.99 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three LiO6 octahedra, corners with six TeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Te–O bond distances ranging from 2.07–2.33 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with three LiO6 octahedra, corners with six TeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of Te–O bond distances ranging from 2.02–2.43 Å. In the third Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six TeO6 octahedra and edges with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Te–O bond distances ranging from 1.94–2.02 Å. In the fourth Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six TeO6 octahedra and edges with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Te–O bond distances ranging from 1.92–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Te5+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two Te5+ atoms to form distorted corner-sharing OLi2Te2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Cu1+, and two Te5+ atoms to form distorted corner-sharing OLiCuTe2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu1+, and two Te5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu1+, and two Te5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Te5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ta5Cu2O15 by Materials Project

Li3Ta5Cu2O15 is pyrite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.09 Å) and three longer (2.35 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.32 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.38 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.32 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.35 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.32 Å) Li–O bond lengths. There are ten inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.96 Å) and three longer (2.07 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.96 Å) and three longer (2.07 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are three shorter (1.94 Å) and three longer (2.10 Å) Ta–O bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.93 Å) and three longer (2.10 Å) Ta–O bond lengths. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are three shorter (1.95 Å) and three longer (2.06 Å) Ta–O bond lengths. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are three shorter (1.94 Å) and three longer (2.07 Å) Ta–O bond lengths. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.94 Å) and three longer (2.10 Å) Ta–O bond lengths. In the eighth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.93 Å) and three longer (2.10 Å) Ta–O bond lengths. In the ninth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are three shorter (1.96 Å) and three longer (2.07 Å) Ta–O bond lengths. In the tenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.95 Å) and three longer (2.07 Å) Ta–O bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded to one Li1+, two Ta5+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two Ta5+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Ta5+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two Ta5+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3FeF6 by Materials Project

Li3FeF6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are three shorter (1.99 Å) and one longer (2.09 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Li–F bond distances ranging from 1.98–2.21 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There is four shorter (1.95 Å) and two longer (1.98 Å) Fe–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form distorted corner-sharing FLi3Fe tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnO2 by Materials Project

ZnO2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Zn is bonded to six equivalent O atoms to form ZnO6 octahedra that share corners with twelve equivalent ZnO6 octahedra and corners with six equivalent OZn3O tetrahedra. The corner-sharing octahedral tilt angles are 70°. All Zn–O bond lengths are 2.14 Å. O is bonded to three equivalent Zn and one O atom to form OZn3O tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with fifteen equivalent OZn3O tetrahedra. The corner-sharing octahedral tilt angles are 71°. The O–O bond length is 1.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoS2 by Materials Project

CoS2 is Pyrite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co4+ is bonded to six equivalent S2- atoms to form corner-sharing CoS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Co–S bond distances ranging from 2.28–2.33 Å. S2- is bonded in a 4-coordinate geometry to three equivalent Co4+ and one S2- atom. The S–S bond length is 2.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on RhSe2 by Materials Project

RhSe2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Rh4+ is bonded to six equivalent Se2- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Rh–Se bond lengths are 2.53 Å. Se2- is bonded in a 4-coordinate geometry to three equivalent Rh4+ and one Se2- atom. The Se–Se bond length is 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLa2SnO6 by Materials Project

CaLa2SnO6 is pyrite-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 SnO6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Ca–O bond lengths are 2.31 Å. La3+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.36 Å) and three longer (2.75 Å) La–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Sn–O bond lengths are 2.10 Å. O2- is bonded to one Ca2+, two equivalent La3+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OCaLa2Sn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2SbMoO6 by Materials Project

MoZn2SbO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent SbO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mo–O bond distances ranging from 2.02–2.19 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with four equivalent MoO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–82°. There are a spread of Zn–O bond distances ranging from 2.04–2.14 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent MoO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 66–80°. There are a spread of Zn–O bond distances ranging from 2.02–2.14 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent MoO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Sb–O bond distances ranging from 2.11–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo5+, one Zn2+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo5+, one Zn2+, and one Sb3+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb3+ atoms to form distorted corner-sharing OZn2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Mo5+ and two Zn2+ atoms to form distorted corner-sharing OZn2Mo2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Co3O8 by Materials Project

Co3Zn2O8 is Pyrite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There is four shorter (1.87 Å) and two longer (1.92 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.83–1.92 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co4+ and one Zn2+ atom. In the third O2- site, O2- is bonded to two Co4+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Co2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZn2SbO6 by Materials Project

TiZn2SbO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Ti–O bond distances ranging from 1.96–2.10 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.12 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.17 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are four shorter (2.11 Å) and two longer (2.12 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti3+, one Zn2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti3+, one Zn2+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OZn2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ti3+ and two Zn2+ atoms to form distorted corner-sharing OTi2Zn2 tetrahedra.

36 MATERIALS SCIENCE↗