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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrP2(HO)4 by Materials Project

SrP2(HO)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two SrP2(HO)4 sheets oriented in the (1, 0, 0) direction. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.67 Å. P1+ is bonded in a distorted tetrahedral geometry to two H1+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.53 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrP2(XeF6)3 by Materials Project

SrP2(XeF6)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one SrP2(XeF6)3 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.06 Å) and one longer (2.09 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. In the third Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. Sr is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Sr–F bond distances ranging from 2.51–2.74 Å. There are two inequivalent P sites. In the first P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.61–1.71 Å. In the second P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.62–1.68 Å. There are twelve inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Xe and one Sr atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Xe and one Sr atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Sr atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Sr atom. In the sixth F site, F is bonded in a single-bond geometry to one P atom. In the seventh F site, F is bonded in a single-bond geometry to one P atom. In the eighth F site, F is bonded in a single-bond geometry to one P atom. In the ninth F site, F is bonded in a distorted single-bond geometry to one Sr and one P atom. In the tenth F site, F is bonded in a single-bond geometry to one P atom. In the eleventh F site, F is bonded in a single-bond geometry to one P atom. In the twelfth F site, F is bonded in a distorted bent 120 degrees geometry to one Sr and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrP2(H2O3)3 by Materials Project

SrP2(H2O3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.76 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrP2(H2O3)2 by Materials Project

SrP2(H2O3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.78 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H and three O2- atoms. The P–H bond length is 1.41 Å. There is two shorter (1.52 Å) and one longer (1.61 Å) P–O bond length. There are four inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.79 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one P5+ atom. In the fourth H site, H is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one P5+, and one H atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one P5+, and two H atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrP2 by Materials Project

SrP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine P1- atoms. There are a spread of Sr–P bond distances ranging from 3.16–3.44 Å. In the second Sr2+ site, Sr2+ is bonded to six P1- atoms to form SrP6 octahedra that share corners with four equivalent PSr4P2 octahedra. The corner-sharing octahedra tilt angles range from 32–77°. There are a spread of Sr–P bond distances ranging from 3.07–3.09 Å. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded in a 6-coordinate geometry to four Sr2+ and two P1- atoms. There are one shorter (2.21 Å) and one longer (2.25 Å) P–P bond lengths. In the second P1- site, P1- is bonded in a 6-coordinate geometry to four Sr2+ and two P1- atoms. The P–P bond length is 2.22 Å. In the third P1- site, P1- is bonded to four Sr2+ and two P1- atoms to form distorted PSr4P2 octahedra that share corners with two equivalent SrP6 octahedra and corners with seven equivalent PSr4P2 octahedra. The corner-sharing octahedra tilt angles range from 0–102°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrP2(HO4)2 by Materials Project

SrP2(HO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.01 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.56 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sr, one P, and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to one Sr and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one P and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Sr and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr, one P, and one H atom.

36 MATERIALS SCIENCE↗