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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbZnPO4 by Materials Project

RbZnPO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with two equivalent RbO8 hexagonal bipyramids, corners with four ZnO4 tetrahedra, corners with four PO4 tetrahedra, edges with two equivalent RbO8 hexagonal bipyramids, edges with two ZnO4 tetrahedra, and edges with two PO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.88–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.03 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.97–1.99 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.95–1.99 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, corners with four ZnO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, corners with four ZnO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Zn3(P2O7)2 by Materials Project

Rb2Zn3(P2O7)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.38 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.50 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.99 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.96 Å) and three longer (1.97 Å) Zn–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three ZnO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Zn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbZnP2O9 by Materials Project

RbZnP2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.39 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.00 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.67 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.73 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Rb, one Zn, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Zn, and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Rb and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Rb and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one Rb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbZn2P3O14 by Materials Project

RbZn2P3O14 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.51 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a trigonal planar geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.86–1.91 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.99 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a single-bond geometry to one Rb and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Rb and one O atom. In the eighth O site, O is bonded in a single-bond geometry to one Rb and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one Rb and one P atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom.

36 MATERIALS SCIENCE↗