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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrH(SeO3)2 by Materials Project

PrH(SeO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.49–2.78 Å. In the second Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.49–2.80 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.82 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.84 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+, one H1+, and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(PRh)2 by Materials Project

K(RhP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight equivalent P atoms. All K–P bond lengths are 3.45 Å. Rh is bonded to four equivalent P atoms to form a mixture of corner and edge-sharing RhP4 tetrahedra. All Rh–P bond lengths are 2.35 Å. P is bonded in a 8-coordinate geometry to four equivalent K and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(PRh)2 by Materials Project

Ce(RhP)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Rh and eight P atoms. There are four shorter (3.19 Å) and four longer (3.21 Å) Ce–Rh bond lengths. There are four shorter (3.12 Å) and four longer (3.15 Å) Ce–P bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Ce and five P atoms. There are four shorter (2.35 Å) and one longer (2.36 Å) Rh–P bond lengths. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Ce and four equivalent P atoms. All Rh–P bond lengths are 2.47 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Ce and five Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(PRh)2 by Materials Project

CaRh2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent P atoms. All Ca–Rh bond lengths are 3.16 Å. All Ca–P bond lengths are 3.09 Å. Rh is bonded in a 12-coordinate geometry to four equivalent Ca and four equivalent P atoms. All Rh–P bond lengths are 2.41 Å. P is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Rh, and one P atom. The P–P bond length is 2.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(PRh)2 by Materials Project

SrRh2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to eight equivalent P atoms. All Sr–P bond lengths are 3.27 Å. Rh is bonded to four equivalent P atoms to form a mixture of distorted edge and corner-sharing RhP4 tetrahedra. All Rh–P bond lengths are 2.37 Å. P is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(PRh)2 by Materials Project

Eu(RhP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent P atoms. All Eu–Rh bond lengths are 3.21 Å. All Eu–P bond lengths are 3.09 Å. Rh is bonded in a 12-coordinate geometry to four equivalent Eu, four equivalent Rh, and four equivalent P atoms. All Rh–Rh bond lengths are 2.86 Å. All Rh–P bond lengths are 2.43 Å. P is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Rh, and one P atom. The P–P bond length is 2.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(PRh)2 by Materials Project

BaRh2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to eight equivalent P atoms. All Ba–P bond lengths are 3.40 Å. Rh is bonded to four equivalent P atoms to form a mixture of corner and edge-sharing RhP4 tetrahedra. All Rh–P bond lengths are 2.37 Å. P is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrH by Materials Project

HPr is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Pr is bonded to four equivalent H atoms to form corner-sharing PrH4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.41 Å) Pr–H bond lengths. H is bonded to four equivalent Pr atoms to form corner-sharing HPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(PRh)2 by Materials Project

Rb(RhP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded in a body-centered cubic geometry to eight equivalent P atoms. All Rb–P bond lengths are 3.55 Å. Rh is bonded to four equivalent P atoms to form a mixture of corner and edge-sharing RhP4 tetrahedra. All Rh–P bond lengths are 2.35 Å. P is bonded in a 8-coordinate geometry to four equivalent Rb and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(PRh)2 by Materials Project

Pr(RhP)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight Rh and eight P atoms. There are four shorter (3.21 Å) and four longer (3.25 Å) Pr–Rh bond lengths. There are four shorter (3.14 Å) and four longer (3.18 Å) Pr–P bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Pr and four equivalent P atoms. All Rh–P bond lengths are 2.48 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Pr and five P atoms. There are four shorter (2.36 Å) and one longer (2.41 Å) Rh–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Pr and five Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(PRh)3 by Materials Project

Ce2(RhP)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Ce2(RhP)3 ribbon oriented in the (0, 0, 1) direction. Ce is bonded in a linear geometry to one Rh and one P atom. The Ce–Rh bond length is 2.13 Å. The Ce–P bond length is 2.52 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a linear geometry to one Ce and one P atom. The Rh–P bond length is 2.29 Å. In the second Rh site, Rh is bonded in a linear geometry to two equivalent P atoms. Both Rh–P bond lengths are 2.24 Å. There are two inequivalent P sites. In the first P site, P is bonded in a linear geometry to one Ce and one Rh atom. In the second P site, P is bonded in a linear geometry to two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(PRh)3 by Materials Project

La2(RhP)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one La2(RhP)3 ribbon oriented in the (0, 0, 1) direction. La is bonded in a linear geometry to one Rh and one P atom. The La–Rh bond length is 2.17 Å. The La–P bond length is 2.80 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a linear geometry to one La and one P atom. The Rh–P bond length is 2.32 Å. In the second Rh site, Rh is bonded in a linear geometry to two equivalent P atoms. Both Rh–P bond lengths are 2.15 Å. There are two inequivalent P sites. In the first P site, P is bonded in a linear geometry to one La and one Rh atom. In the second P site, P is bonded in a linear geometry to two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(PRh)2 by Materials Project

Nd(RhP)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight Rh and eight P atoms. There are four shorter (3.20 Å) and four longer (3.24 Å) Nd–Rh bond lengths. There are four shorter (3.13 Å) and four longer (3.17 Å) Nd–P bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Nd and four equivalent P atoms. All Rh–P bond lengths are 2.48 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Nd and five P atoms. There are four shorter (2.35 Å) and one longer (2.39 Å) Rh–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Nd and five Rh atoms.

36 MATERIALS SCIENCE↗