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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Cr4PO16 by Materials Project

K3Cr4PO16 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.16 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.33 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.27 Å. There are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.84 Å) Cr–O bond length. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.87 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.85 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.85 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two K1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three K1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Cr6+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three K1+ and one Cr6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cr6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cr6+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCrP2O7 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cr2(PO4)3 by Materials Project

K2Cr2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.88–2.99 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.13 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (2.00 Å) Cr–O bond length. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.01 Å) Cr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–50°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Cr+3.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Cr+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cr+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cr+3.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗