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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaP2(HO)4 by Materials Project

Ba(H2PO2)2 crystallizes in the orthorhombic Ccce space group. The structure is two-dimensional and consists of two Ba(H2PO2)2 sheets oriented in the (0, 1, 0) direction. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.82 Å) and four longer (2.83 Å) Ba–O bond lengths. P1+ is bonded in a distorted tetrahedral geometry to two equivalent H1+ and two equivalent O2- atoms. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.53 Å. H1+ is bonded in a single-bond geometry to one P1+ atom. O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPHO4 by Materials Project

BaHPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.52 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.44 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaP2(HO2)4 by Materials Project

Ba(H2PO4)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.95 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaP2(HO2)4 by Materials Project

Ba(H2PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.66 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaP2(HO4)2 by Materials Project

BaP2(HO4)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.91 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one P, and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one P and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaP2(HO)2 by Materials Project

BaP2(HO)2 crystallizes in the orthorhombic Ccce space group. The structure is two-dimensional and consists of two BaP2(HO)2 sheets oriented in the (0, 1, 0) direction. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.07 Å. P1+ is bonded in a distorted single-bond geometry to one H and one O2- atom. The P–H bond length is 1.44 Å. The P–O bond length is 1.66 Å. H is bonded in a single-bond geometry to one P1+ atom. O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one P1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaP2(HO3)2 by Materials Project

Ba(PO3)2H2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of twelve hydrogen molecules and one Ba(PO3)2 framework. In the Ba(PO3)2 framework, there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.08 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.20 Å. There are six 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 1.50–1.66 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 1.49–1.63 Å. In the third 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 fourth 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 1.50–1.63 Å. In the fifth 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 1.50–1.62 Å. In the sixth 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 eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPHO4 by Materials Project

BaHPO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to one H1+ and ten O2- atoms. The Ba–H bond length is 2.87 Å. There are a spread of Ba–O bond distances ranging from 2.72–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.19 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.03 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.96 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to two H1+ and nine O2- atoms. There are one shorter (2.94 Å) and one longer (3.03 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.74–3.17 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.66 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.62 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.54 Å) and one longer (1.62 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.56 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.54 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.52 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to one Ba2+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.46 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two Ba2+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one P5+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+, one P5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one P5+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom.

36 MATERIALS SCIENCE↗