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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Experimental Investigation of Barium Sources and Fluid–Rock Interaction in Unconventional Marcellus Shale Wells Using Ba Isotopes

Produced waters from unconventional Marcellus Shale gas wells have anomalously high barium (Ba) concentrations and yield some of the isotopically heaviest Ba measured to date. Experiments were conducted to constrain the source of Ba in these fluids and the controls on barite (BaSO 4 ) precipitation and dissolution in oil and gas wells. Experiments simulating the acidizing stage evaluated the solubility of pure barite and drilling mud in 2 M HCl at 80 °C for periods of 2, 6, and 48 h and resulted in <0.01% barite dissolution with no appreciable change in δ 138 Ba ( 138 Ba/ 134 Ba normalized to NIST standard 3104a). Static autoclave experiments conducted at 66 °C and 20.7 MPa with combinations of ground Marcellus Shale solids and/or barite-bearing drilling mud with synthetic low-Ba fracturing fluid resulted in decreased Ba concentrations in the fluid, with the largest decrease in the shale-only run. Fluid δ 138 Ba values increased by about 0.5‰ as Ba concentrations decreased, consistent with closed-system Rayleigh fractionation. Flow-through experiments in Marcellus Shale core conducted for 28 days resulted in effluent Ba concentrations an order of magnitude lower than the influent, while sulfate concentrations increased over time. Effluent δ 138 Ba values increased over the first 12 days and plateaued at about 1‰ higher than the influent. Modeling suggests a combination of the release of labile shale Ba and barite precipitation. This work indicates that the processes of Ba release from fluid–shale interactions and barite precipitation in fractures and the well bore, while capable of producing high δ 138 Ba fluids, are unlikely to generate fluids with high-Ba concentrations and δ 138 Ba values like those in Marcellus-produced waters. As a result, we find that the release of sulfate from shale pyrite oxidation rapidly catalyzes barite precipitation and that dissolution of drilling mud barite or natural barite in the shale is unlikely to be the major source of Ba in Marcellus-produced waters.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on Ba(HO)2 by Materials Project

Ba(OH)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to four H1+ and eight O2- atoms. There are a spread of Ba–H bond distances ranging from 2.68–2.83 Å. There are a spread of Ba–O bond distances ranging from 2.74–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to four H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.71–2.87 Å. There are a spread of Ba–O bond distances ranging from 2.76–2.93 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.74–2.99 Å. There are a spread of Ba–O bond distances ranging from 2.75–2.94 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.77 Å) and one longer (2.93 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.79–3.10 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to four H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.57–2.89 Å. There are a spread of Ba–O bond distances ranging from 2.72–2.98 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to five H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.56–3.12 Å. There are a spread of Ba–O bond distances ranging from 2.61–2.89 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.68–2.88 Å. There are a spread of Ba–O bond distances ranging from 2.68–3.00 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.65–3.02 Å. There are a spread of Ba–O bond distances ranging from 2.68–3.11 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the twelfth 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 thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(MgSn)2 by Materials Project

BaMg2Sn2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eight Mg and eight Sn atoms. There are four shorter (3.75 Å) and four longer (3.98 Å) Ba–Mg bond lengths. There are four shorter (3.81 Å) and four longer (3.85 Å) Ba–Sn bond lengths. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Mg and eight Sn atoms. There are four shorter (3.91 Å) and four longer (4.01 Å) Ba–Mg bond lengths. There are four shorter (3.76 Å) and four longer (3.82 Å) Ba–Sn bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ba and four Sn atoms to form MgBa4Sn4 tetrahedra that share corners with six equivalent MgBa4Sn4 tetrahedra, corners with six equivalent SnBa4Mg4 tetrahedra, an edgeedge with one SnBa4Mg4 tetrahedra, edges with five MgBa4Sn4 tetrahedra, and faces with four equivalent MgBa4Sn4 tetrahedra. There are two shorter (2.95 Å) and two longer (2.97 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to four equivalent Ba and four equivalent Sn atoms to form a mixture of edge, corner, and face-sharing MgBa4Sn4 tetrahedra. All Mg–Sn bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to four equivalent Ba and five Sn atoms. There are one shorter (2.85 Å) and four longer (2.95 Å) Mg–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ba and five Mg atoms. In the second Sn site, Sn is bonded to four equivalent Ba and four equivalent Mg atoms to form distorted SnBa4Mg4 tetrahedra that share corners with twelve equivalent MgBa4Sn4 tetrahedra, edges with two equivalent MgBa4Sn4 tetrahedra, edges with four equivalent SnBa4Mg4 tetrahedra, and faces with four equivalent SnBa4Mg4 tetrahedra. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ba, four equivalent Mg, and one Sn atom. The Sn–Sn bond length is 2.92 Å. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ba, four equivalent Mg, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(HO)2 by Materials Project

Ba(OH)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to four H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.58–3.06 Å. There are a spread of Ba–O bond distances ranging from 2.67–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.87 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to six H1+ and eight O2- atoms. There are a spread of Ba–H bond distances ranging from 2.72–3.08 Å. There are a spread of Ba–O bond distances ranging from 2.76–3.12 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.60–2.87 Å. There are a spread of Ba–O bond distances ranging from 2.75–3.05 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six H1+ and six O2- atoms. There are a spread of Ba–H bond distances ranging from 2.54–2.96 Å. There are a spread of Ba–O bond distances ranging from 2.67–2.96 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.58–2.79 Å. There are a spread of Ba–O bond distances ranging from 2.75–2.87 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to three H1+ and six O2- atoms. There are a spread of Ba–H bond distances ranging from 2.61–2.91 Å. There are a spread of Ba–O bond distances ranging from 2.62–2.86 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.53 Å) and one longer (2.71 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.65–2.91 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and 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 Ba2+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 1.01 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the tenth 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 eleventh H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth 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 sixteenth 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 sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(H2O3)2 by Materials Project

Ba(H2O3)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.86 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.92 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.13 Å) and one longer (1.33 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba, one H, and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one Ba and one H atom. In the sixth O site, O is bonded in a single-bond geometry to one Ba and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(NaSi2)2 by Materials Project

Na2BaSi4 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Na–Si bond distances ranging from 3.12–3.26 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Na–Si bond distances ranging from 2.91–3.21 Å. In the third Na site, Na is bonded in a 1-coordinate geometry to four Si atoms. There are a spread of Na–Si bond distances ranging from 3.19–3.44 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Ba–Si bond distances ranging from 3.28–3.46 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.42–3.70 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Na, four Ba, and three Si atoms. There are two shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 2-coordinate geometry to two equivalent Na, two equivalent Ba, and three Si atoms. There are one shorter (2.40 Å) and one longer (2.47 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 1-coordinate geometry to four Na, one Ba, and three Si atoms. There are two shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to three Na, two equivalent Ba, and three Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to two equivalent Na, three Ba, and three Si atoms. The Si–Si bond length is 2.42 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to three Na, two equivalent Ba, and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(SO4)5 by Materials Project

Ba(SO4)5 is Iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two Ba(SO4)5 ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.44 Å. There are five inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the fifth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ba and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba and one S atom. In the tenth O site, O is bonded in a single-bond geometry to two equivalent Ba and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one Ba and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one Ba and one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one S atom. In the fourteenth O site, O is bonded in a single-bond geometry to one S atom. In the fifteenth O site, O is bonded in a single-bond geometry to one S atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Ba and one S atom. In the seventeenth O site, O is bonded in a single-bond geometry to one S atom. In the eighteenth O site, O is bonded in a single-bond geometry to one S atom. In the nineteenth O site, O is bonded in a single-bond geometry to one S atom. In the twentieth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(H8O5)2 by Materials Project

Ba(H8O5)2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two Ba(H8O5)2 sheets oriented in the (0, 0, 1) direction. Ba is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.87 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the fifth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the ninth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the thirteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 5-coordinate geometry to four H and one O atom. In the third O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Ba and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(H8O5)2 by Materials Project

Ba(H8O5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Ba(H8O5)2 sheets oriented in the (0, 0, 1) direction. Ba is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.88 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the fifth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.61 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eleventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to four H and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded in a 5-coordinate geometry to four H and one O atom. In the third O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to one Ba and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Ba and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(H8O5)2 by Materials Project

Ba(H8O5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Ba(H8O5)2 sheets oriented in the (0, 0, 1) direction. Ba is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.92 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the fifth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the ninth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 5-coordinate geometry to four H and one O atom. In the third O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Ba and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(ReO6)2 by Materials Project

Ba(ReO4)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one Ba(ReO4)2 framework. In the Ba(ReO4)2 framework, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.84 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.74 Å) and three longer (1.76 Å) Re–O bond length. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.75 Å) and two longer (1.76 Å) Re–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(BrF4)2 by Materials Project

Ba(BrF4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve F atoms to form distorted corner-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.86–3.13 Å. In the second Ba site, Ba is bonded to eight F atoms to form distorted corner-sharing BaF8 hexagonal bipyramids. There are four shorter (2.71 Å) and four longer (2.78 Å) Ba–F bond lengths. Br is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Br–F bond distances ranging from 1.91–1.97 Å. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Ba and one Br atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Ba and one Br atom. In the third F site, F is bonded in a 2-coordinate geometry to two Ba and one Br atom. In the fourth F site, F is bonded in a 1-coordinate geometry to one Ba and one Br atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn): High Chemical Flexibility Resulting in Good Nonlinear-Optical Properties

Seven acentric sulfides Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn) were grown by a high-temperature salt flux method. The crystal structures of the Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn) compounds were determined by single-crystal X-ray diffraction with the aid of solid-state NMR spectroscopy. The Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi) compounds are isostructural and crystallize in the Ba 6 Ag 4 Sn 4 S 16 structure type. The Sn-containing compound exhibits high structural similarity to Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi) with the presence of an interstitial atomic position partially occupied by Sn atoms. The chemical bonding characteristics of Ba 6 (Cu 2.9 Sn 0.4 )Sn 4 S 16 were understood with electron localization function calculations coupled with crystal orbital Hamilton population calculations. The Ba–S and Cu–S interactions are dominantly ionic, but the Sn–S interactions consist of strong covalent bonding characteristics in Ba 6 (Cu 2.9 Sn 0.4 )Sn 4 S 16 . The monovalent Cu atoms, mixed with certain metals with various oxidation states, significantly shift the optical properties of the Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi) compounds. This results in a good balance between the second-harmonic-generation (SHG) response and laser damage threshold (LDT). Ba 6 (Cu 1.9 Zn 1.1 )Sn 4 S 16 possesses a high SHG response and a high LDT of 2.8 × AGS and 3 × AGS, respectively. Here, a density functional theory calculation revealed that CuS 4 and SnS 4 tetrahedra significantly contribute to the SHG response in Ba 6 (Cu 2 Mg)Sn 4 S 16 , which also confirmed that CuS 4 tetrahedra are crucial for the stability and optical properties of the Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn) compounds revealed by electronic structure analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Ba(HO)2 by Materials Project

Ba(OH)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five H1+ and eight O2- atoms. There are a spread of Ba–H bond distances ranging from 2.86–3.03 Å. There are a spread of Ba–O bond distances ranging from 2.74–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.89–2.99 Å. There are a spread of Ba–O bond distances ranging from 2.64–2.95 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.88 Å) and one longer (2.98 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.69–2.85 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.80 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to two equivalent H1+ and nine O2- atoms. There are one shorter (2.84 Å) and one longer (2.86 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.65–3.26 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(SnSe)32 by Materials Project

Ba(SnSe)32 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba is bonded in a 6-coordinate geometry to two equivalent Sn and seven Se atoms. Both Ba–Sn bond lengths are 3.58 Å. There are a spread of Ba–Se bond distances ranging from 3.31–3.64 Å. There are twenty inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.79–2.86 Å. In the second Sn site, Sn is bonded in a rectangular see-saw-like geometry to four Se atoms. There are a spread of Sn–Se bond distances ranging from 2.80–3.07 Å. In the third Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.75–2.84 Å. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.72–3.08 Å. In the fifth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.78 Å) and two longer (2.85 Å) Sn–Se bond lengths. In the sixth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are a spread of Sn–Se bond distances ranging from 2.81–3.11 Å. In the seventh Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are one shorter (2.79 Å) and two longer (2.83 Å) Sn–Se bond lengths. In the eighth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.78–2.85 Å. In the ninth Sn site, Sn is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Sn–Se bond distances ranging from 2.79–3.05 Å. In the tenth Sn site, Sn is bonded in a 4-coordinate geometry to three Se atoms. There are two shorter (2.81 Å) and one longer (2.91 Å) Sn–Se bond lengths. In the eleventh Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.79 Å) and two longer (2.84 Å) Sn–Se bond lengths. In the twelfth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.80–2.87 Å. In the thirteenth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are a spread of Sn–Se bond distances ranging from 2.80–3.21 Å. In the fourteenth Sn site, Sn is bonded in a 5-coordinate geometry to one Ba and three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.71–2.93 Å. In the fifteenth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. All Sn–Se bond lengths are 2.81 Å. In the sixteenth Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.78–2.91 Å. In the seventeenth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.81 Å) and two longer (2.84 Å) Sn–Se bond lengths. In the eighteenth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.80 Å) and two longer (2.85 Å) Sn–Se bond lengths. In the nineteenth Sn site, Sn is bonded in a distorted octahedral geometry to six Se atoms. There are a spread of Sn–Se bond distances ranging from 2.85–3.30 Å. In the twentieth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.77 Å) and two longer (2.86 Å) Sn–Se bond lengths. There are twenty inequivalent Se sites. In the first Se site, Se is bonded in a 3-coordinate geometry to three Sn atoms. In the second Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the third Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the fourth Se site, Se is bonded to four Sn atoms to form distorted SeSn4 tetrahedra that share corners with two SeSn5 trigonal bipyramids and corners with two SeBaSn3 trigonal pyramids. In the fifth Se site, Se is bonded to one Ba and three Sn atoms to form distorted SeBaSn3 trigonal pyramids that share corners with three SeSn4 tetrahedra, a cornercorner with one SeSn5 trigonal bipyramid, and edges with two equivalent SeBaSn4 trigonal bipyramids. In the sixth Se site, Se is bonded to five Sn atoms to form distorted SeSn5 trigonal bipyramids that share corners with two equivalent SeSn4 tetrahedra, corners with two equivalent SeBaSn4 trigonal bipyramids, and corners with three SeBaSn3 trigonal pyramids. In the seventh Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the eighth Se site, Se is bonded in a 3-coordinate geometry to three Sn atoms. In the ninth Se site, Se is bonded in a see-saw-like geometry to one Ba and three Sn atoms. In the tenth Se site, Se is bonded to one Ba and four Sn atoms to form distorted SeBaSn4 trigonal bipyramids that share a cornercorner with one SeSn4 tetrahedra, a cornercorner with one SeSn5 trigonal bipyramid, a cornercorner with one SeSn4 trigonal pyramid, an edgeedge with one SeBaSn3 tetrahedra, an edgeedge with one SeBaSn4 trigonal bipyramid, and an edgeedge with one SeBaSn3 trigonal pyramid. In the eleventh Se site, Se is bonded in a trigonal non-coplanar geometry to three Sn atoms. In the twelfth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the thirteenth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the fourteenth Se site, Se is bonded in a 4-coordinate geometry to one Ba and three Sn atoms. In the fifteenth Se site, Se is bonded in a 3-coordinate geometry to three Sn atoms. In the sixteenth Se site, Se is bonded to one Ba and three Sn atoms to form distorted SeBaSn3 tetrahedra that share corners with three SeBaSn3 trigonal pyramids and edges with two equivalent SeBaSn4 trigonal bipyramids. In the seventeenth Se site, Se is bonded in a 4-coordinate geometry to four Sn atoms. In the eighteenth Se site, Se is bonded in a 3-coordinate geometry to three Sn atoms. In the nineteenth Se site, Se is bonded to four Sn atoms to form distorted SeSn4 trigonal pyramids that share corners with two SeSn4 tetrahedra, corners with two SeSn5 trigonal bipyramids, and a cornercorner with one SeSn4 trigonal pyramid. In the twentieth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(PO4)2 by Materials Project

Ba(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.04 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. 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 1.53–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(BO2)5 by Materials Project

Ba(BO2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.06 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.47 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Ba and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.35 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ba and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Synthesis, crystal and electronic structure of the Zintl phase Ba 16 Sb 11 . A case study uncovering greater structural complexity via monoclinic distortion of the tetragonal Ca 16 Sb 11 structure type

The binary Zintl phase Ba 16 Sb 11 has been synthesized and structurally characterized. Detailed studies via single-crystal X-ray diffraction methods indicate that although Ba 16 Sb 11 appears to crystallize in the tetragonal Ca 16 Sb 11 structure type (space group $P\bar{4}2_1$m with a=13.5647(9) Å, c=12.4124(12)Å, Z=2, R 1 = 3.14%; wR 2 = 4.77%), there exists an extensive structural disorder. Some Ba 16 Sb 11 crystals were found to be monoclinic and the structure was solved and refined in space group P2 1 (a=18.3929(12) Å, b=13.5233(8) Å, c=18.3978(12) Å, β=94.6600(10)°; Z=4, R 1 =5.84 %; wR 2 =9.58 %). The latter corresponds to a 2-fold superstructure of the tetragonal one, which provides a disorder-free structural model. In both descriptions, the disordered tetragonal and the ordered monoclinic superstructure, the basic building units that make up the structure of this Ba-rich compound are pairs of face-shared square antiprisms of Ba atoms, which are centered by Sb atoms. The dimerized antiprisms are linked into parallel chains via square prisms of Ba atoms, which are also centered by Sb atoms. The Zintl concept can be applied in a straightforward manner and as result, the structure of Ba 32 Sb 22 (=2×Ba 16 Sb 11 ) can be rationalized as (Ba 2+ ) 32 (Sb 3– ) 20 [Sb 2 ] 4– . Notably, the partitioning of the valence electrons is done taking into an account the homoatomic Sb–Sb contacts (d=3.01 Å), which can be clearly distinguished in the lower symmetry space group. Electronic structure calculations of Ba 16 Sb 11 are in good accordance with the Zintl rationalization and predict a semiconductor with a band gap of 0.77 eV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗