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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Shifts in the swine nasal microbiota following Bordetella bronchiseptica challenge in a longitudinal study

Bordetella bronchiseptica is a widespread, highly infectious bacterial pathogen that causes respiratory disease in swine and increases the severity of respiratory infections caused by other viral or bacterial pathogens. However, the impact of B. bronchiseptica infection on the swine respiratory microbiota has not been thoroughly investigated. Here, we aim to assess the influence of B. bronchiseptica infection on the community structure and abundance of members of the swine nasal microbiota. To do so, the nasal microbiota of a non-infected control group and a group infected with B. bronchiseptica (BB group) were characterized prior to B. bronchiseptica strain KM22 challenge (day 0) and on selected days in the weeks following B. bronchiseptica challenge (days 1, 3, 7, 10, 14, 21, 36, and 42). Bordetella bronchiseptica was cultured from nasal samples of the BB group to assess nasal colonization. The results showed that B. bronchiseptica colonization did not persistently affect the nasal bacterial diversity of either of the treatment groups (alpha diversity). However, the bacterial community structures (beta diversity) of the two treatment groups significantly diverged on day 7 when peak colonization levels of B. bronchiseptica were detected. This divergence continued through the last sampling time point. In addition, Pasteurella, Pasteurellaceae (unclassified), Mycoplasma, Actinobacillus, Streptococcus, Escherichia-Shigella, and Prevotellaceae (unclassified) showed increased abundances in the BB group relative to the control group at various time points. This study revealed that B. bronchiseptica colonization can disturb the upper respiratory tract microbiota, and further research is warranted to assess how these disturbances can impact susceptibility to secondary infections by other respiratory pathogens.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on Ba9LiSi10C(ClO4)7 by Materials Project

LiBa9Si10C(O4Cl)7 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.99 Å) Li–O bond length. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.61–3.27 Å. The Ba–Cl bond length is 3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.38 Å. There are a spread of Ba–Cl bond distances ranging from 3.12–3.51 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to five O2- and five Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.12 Å. There are a spread of Ba–Cl bond distances ranging from 3.00–3.54 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ba–O bond lengths are 2.79 Å. There are a spread of Ba–Cl bond distances ranging from 3.31–3.52 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ba2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+, three Ba2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, two equivalent Ba2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ba2+ atoms to form face-sharing ClBa5 square pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to five Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa9Mg(PO4)7 by Materials Project

Ca9MgK(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.33 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.99 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.74 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.94 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.13 Å) Mg–O bond lengths. There are three 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 MgO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, three Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, three Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa10(PO4)7 by Materials Project

Ca10K(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.24 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.29 Å) and three longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.84 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.55 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.73 Å. There are three 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 CaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.55 Å) and one longer (1.56 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 CaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

S-PLUS DR1 galaxy clusters and groups catalogue using PzWav

ABSTRACT We present a catalogue of 4499 groups and clusters of galaxies from the first data release of the multi-filter (5 broad, 7 narrow) Southern Photometric Local Universe Survey (S-PLUS). These groups and clusters are distributed over 273 deg2 in the Stripe 82 region. They are found using the PzWav algorithm, which identifies peaks in galaxy density maps that have been smoothed by a cluster scale difference-of-Gaussians kernel to isolate clusters and groups. Using a simulation-based mock catalogue, we estimate the purity and completeness of cluster detections: at S/N > 3.3, we define a catalogue that is 80 per cent pure and complete in the redshift range 0.1 < z < 0.4, for clusters with M200 > 1014 M⊙. We also assessed the accuracy of the catalogue in terms of central positions and redshifts, finding scatter of σR = 12 kpc and σz = 8.8 × 10−3, respectively. Moreover, less than 1 per cent of the sample suffers from fragmentation or overmerging. The S-PLUS cluster catalogue recovers ∼80 per cent of all known X-ray and Sunyaev-Zel’dovich selected clusters in this field. This fraction is very close to the estimated completeness, thus validating the mock data analysis and paving an efficient way to find new groups and clusters of galaxies using data from the ongoing S-PLUS project. When complete, S-PLUS will have surveyed 9300 deg2 of the sky, representing the widest uninterrupted areas with narrow-through-broad multi-band photometry for cluster follow-up studies.

Astronomy & Astrophysics↗
DOE OSTI2020

Materials Data on Ho6(Ga3Co)7 by Materials Project

Ho6(CoGa3)7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six Co and twelve Ga atoms. There are four shorter (3.23 Å) and two longer (3.36 Å) Ho–Co bond lengths. There are a spread of Ho–Ga bond distances ranging from 3.08–3.27 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to one Co and eleven Ga atoms. The Ho–Co bond length is 3.00 Å. There are a spread of Ho–Ga bond distances ranging from 2.90–3.21 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Ho and eight equivalent Ga atoms to form face-sharing CoHo4Ga8 cuboctahedra. All Co–Ga bond lengths are 2.81 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to two equivalent Ho and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.39–2.47 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to two equivalent Ho and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.41–2.55 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to three Ho, two equivalent Co, and three Ga atoms. There are two shorter (2.81 Å) and one longer (2.97 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Ho, four equivalent Co, and four equivalent Ga atoms to form face-sharing GaHo4Ga4Co4 cuboctahedra. All Ga–Ga bond lengths are 2.73 Å. In the third Ga site, Ga is bonded in a distorted pentagonal planar geometry to two equivalent Ho and three Co atoms. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to three Ho, two equivalent Co, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.95 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, four equivalent Co, and four Ga atoms. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Ho, two Co, and four Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Ho, two equivalent Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa10(PO4)7 by Materials Project

Ca10Na(PO4)7 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are three shorter (2.48 Å) and three longer (2.98 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are three shorter (2.50 Å) and three longer (2.99 Å) Na–O bond lengths. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–3.00 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.70 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.53 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.31 Å) Ca–O bond lengths. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.30 Å) Ca–O bond lengths. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.81 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.81 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Ca2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mild Hydrothermal Crystal Growth of Two Luminescing Uranyl Phosphates Exhibiting an Autunite-Type Sheet Structure

Two new layered uranyl phosphate compounds, K(UO 2 )PO 4 (H 2 O) 3 and Na(UO 2 )PO 4 (H 2 O) 1.52 , crystallizing in an autunite-type sheet structure, were successfully synthesized as both single-crystals and polycrystalline powders under mild hydrothermal conditions. The compound K(UO 2 )PO 4 (H 2 O) 3 crystallizes in the tetragonal crystal system with the space group P4/ncc, exhibiting lattice parameters of a = b = 6.99320(7) Å and c = 17.8389(3) Å. Similarly, Na(UO 2 )PO 4 (H 2 O) 1.52 also crystallizes in the tetragonal crystal system, however, in the space group P4/nmm and exhibits lattice parameters of a = b = 6.9787 Å and c = 8.6303(17) Å. Both compounds adopt layered structures, a characteristic feature of uranyl phosphates, and exhibit intense green fluorescence typical for uranyl-containing materials. As a result, the infrared spectroscopy, photoluminescence, and scintillation properties of these compounds were investigated.

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

Materials Data on Nd4AlSi5(NO)7 by Materials Project

Nd4AlSi5(NO)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. There are one shorter (2.31 Å) and one longer (2.57 Å) Nd–N bond lengths. There are a spread of Nd–O bond distances ranging from 2.35–2.46 Å. In the second Nd3+ site, Nd3+ is bonded to four N3- and one O2- atom to form distorted NdN4O square pyramids that share a cornercorner with one SiNO5 octahedra, a cornercorner with one AlN2O2 tetrahedra, and corners with two SiN3O tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Nd–N bond distances ranging from 2.30–2.76 Å. The Nd–O bond length is 2.34 Å. In the third Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.36 Å) and one longer (2.86 Å) Nd–N bond lengths. There are a spread of Nd–O bond distances ranging from 2.15–2.56 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. There are one shorter (2.44 Å) and one longer (2.58 Å) Nd–N bond lengths. There are a spread of Nd–O bond distances ranging from 2.19–2.59 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to one N3- and three O2- atoms. The Nd–N bond length is 2.32 Å. There are a spread of Nd–O bond distances ranging from 2.38–2.44 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to three N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.41–2.64 Å. There are one shorter (2.42 Å) and one longer (2.48 Å) Nd–O bond lengths. In the seventh Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.37–2.94 Å. There are one shorter (2.36 Å) and two longer (2.40 Å) Nd–O bond lengths. In the eighth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.46–2.72 Å. There are one shorter (2.39 Å) and one longer (2.51 Å) Nd–O bond lengths. In the ninth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.32–2.81 Å. There are a spread of Nd–O bond distances ranging from 2.32–2.95 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Nd–N bond distances ranging from 2.35–2.77 Å. The Nd–O bond length is 2.54 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Nd–N bond distances ranging from 2.28–2.88 Å. The Nd–O bond length is 2.30 Å. In the twelfth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.41–2.77 Å. There are one shorter (2.30 Å) and one longer (2.51 Å) Nd–O bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted trigonal bipyramidal geometry to two N3- and three O2- atoms. There is one shorter (1.88 Å) and one longer (1.93 Å) Al–N bond length. There are a spread of Al–O bond distances ranging from 1.80–2.20 Å. In the second Al3+ site, Al3+ is bonded to one N3- and four O2- atoms to form AlNO4 trigonal bipyramids that share corners with two SiN3O tetrahedra and an edgeedge with one SiN3O tetrahedra. The Al–N bond length is 1.88 Å. There are a spread of Al–O bond distances ranging from 1.74–1.98 Å. In the third Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form AlN2O2 tetrahedra that share a cornercorner with one NdN4O square pyramid, corners with two SiN3O tetrahedra, and an edgeedge with one SiNO5 octahedra. There is one shorter (1.84 Å) and one longer (1.93 Å) Al–N bond length. There is one shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. There are fifteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two N3- and three O2- atoms to form corner-sharing SiN2O3 trigonal bipyramids. There is one shorter (1.79 Å) and one longer (1.86 Å) Si–N bond length. There are a spread of Si–O bond distances ranging from 1.70–1.82 Å. In the second Si4+ site, Si4+ is bonded to one N3- and five O2- atoms to form SiNO5 octahedra that share a cornercorner with one NdN4O square pyramid and an edgeedge with one AlN2O2 tetrahedra. The Si–N bond length is 1.86 Å. There are a spread of Si–O bond distances ranging from 1.73–1.98 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one NdN4O square pyramid, a cornercorner with one AlN2O2 tetrahedra, and corners with two SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.75 Å. The Si–O bond length is 1.79 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to three N3- and one O2- atom. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. The Si–O bond length is 1.69 Å. In the fifth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.70 Å) and one longer (1.91 Å) Si–N bond length. The Si–O bond length is 1.71 Å. In the sixth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form distorted SiN3O tetrahedra that share a cornercorner with one SiN3O tetrahedra, a cornercorner with one SiN2O3 trigonal bipyramid, and an edgeedge with one AlNO4 trigonal bipyramid. There is two shorter (1.75 Å) and one longer (1.90 Å) Si–N bond length. The Si–O bond length is 1.64 Å. In the seventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with two SiN3O tetrahedra and a cornercorner with one AlNO4 trigonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.82 Å. The Si–O bond length is 1.66 Å. In the eighth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.74 Å) and one longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the ninth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.70 Å) and one longer (1.77 Å) Si–N bond length. The Si–O bond length is 1.64 Å. In the tenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.70 Å) and one longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the eleventh Si4+ site, Si4+ is bonded to one N3- and three O2- atoms to form SiNO3 tetrahedra that share a cornercorner with one NdN4O square pyramid, a cornercorner with one AlN2O2 tetrahedra, a cornercorner with one SiN3O tetrahedra, and a cornercorner with one AlNO4 trigonal bipyramid. The Si–N bond length is 1.72 Å. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the twelfth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the thirteenth Si4+ site, Si4+ is bonded in a see-saw-like geometry to two N3- and two O2- atoms. There is one shorter (1.76 Å) and one longer (1.93 Å) Si–N bond length. There is one shorter (1.68 Å) and one longer (1.89 Å) Si–O bond length. In the fourteenth Si4+ site, Si4+ is bonded in a see-saw-like geometry to two N3- and two O2- atoms. There is one shorter (1.86 Å) and one longer (1.97 Å) Si–N bond length. There is one shorter (1.70 Å) and one longer (1.81 Å) Si–O bond length. In the fifteenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.95 Å. There is one shorter (1.66 Å) and one longer (1.67 Å) Si–O bond length. There are twenty-one inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+ and two Si4+ atoms. In the second N3- site, N3- is bonded to three Nd3+ and one Si4+ atom to form distorted corner-sharing NNd3Si tetrahedra. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two Nd3+, one Si4+, and one N3- atom. The N–N bond length is 1.60 Å. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Nd3+, one Al3+, and one Si4+ atom. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Nd3+, two Si4+, and one N3- atom. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to one Nd3+, one Al3+, one Si4+, and one N3- atom. The N–N bond length is 1.52 Å. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms. In the ninth N3- site, N3- is bonded in a distorted single-bond geometry to two Nd3+, one Si4+, and one N3- atom. In the tenth N3- site, N3- is bonded in a 3-coordinate geometry to two Nd3+, one Al3+, and one Si4+ atom. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+, one Al3+, and one Si4+ atom. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to two Nd3+, one Si4+, and one N3- atom. The N–N bond length is 1.50 Å. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to two Si4+ and one N3- atom. In the fourteenth N3- site, N3- is bonded in a 4-coordinate geometry to three Nd3+ and one N3- atom. The N–N bond length is 1.45 Å. In the fifteenth N3- site, N3- is bonded in a 2-coordinate geometry to one Nd3+, two Si4+, and one N3- atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+ and two Si4+ atoms. In the seventeenth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Nd3+ and two Si4+ atoms. In the eighteenth N3- site, N3- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms. In the nineteenth N3- site, N3- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the twentieth N3- site, N3- is bonded in a distorted water-like geometry to two Nd3+, one Al3+, and one Si4+ atom. In the twenty-first N3- site, N3- is bonded to three Nd3+ and one Si4+ atom to form distorted corner-sharing NNd3Si tetrahedra. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nd3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to on

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Tl(HO)7 by Materials Project

Ba2Tl(HO)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to one H1+ and eight O2- atoms. The Ba–H bond length is 2.87 Å. There are a spread of Ba–O bond distances ranging from 2.69–3.06 Å. Tl3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.21–2.40 Å. There are four 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 single-bond geometry to one 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 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 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+, one Tl3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Tl3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Tl3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3(BO2)7 by Materials Project

Cd3(BO2)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Cd is bonded to five O atoms to form CdO5 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two equivalent CdO5 trigonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.23–2.31 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three equivalent BO4 tetrahedra and corners with four equivalent CdO5 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three equivalent CdO5 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.58 Å. In the third B site, B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Cd and two B atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Cd and two B atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Cd and two B atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Cd and two B atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three equivalent B atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na12(CuO2)7 by Materials Project

Na12(CuO2)7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.69 Å. In the third Na1+ site, Na1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.53 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.69 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.53 Å. In the seventh Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.41 Å. There are four inequivalent Cu+2.29+ sites. In the first Cu+2.29+ site, Cu+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.92 Å. In the second Cu+2.29+ site, Cu+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. In the third Cu+2.29+ site, Cu+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.94 Å. In the fourth Cu+2.29+ site, Cu+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (2.00 Å) Cu–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two Cu+2.29+ atoms to form ONa3Cu2 trigonal bipyramids that share corners with four ONa4Cu2 octahedra, a cornercorner with one ONa3Cu2 trigonal bipyramid, an edgeedge with one ONa4Cu2 octahedra, and edges with two equivalent ONa3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–49°. In the second O2- site, O2- is bonded to three Na1+ and two Cu+2.29+ atoms to form distorted ONa3Cu2 trigonal bipyramids that share corners with two equivalent ONa4Cu2 octahedra, corners with three ONa3Cu2 trigonal bipyramids, edges with two ONa4Cu2 octahedra, and edges with two equivalent ONa3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–55°. In the third O2- site, O2- is bonded to four Na1+ and two Cu+2.29+ atoms to form distorted ONa4Cu2 octahedra that share corners with four ONa3Cu2 trigonal bipyramids, edges with two ONa4Cu2 octahedra, and edges with two ONa3Cu2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to four Na1+ and two equivalent Cu+2.29+ atoms to form edge-sharing ONa4Cu2 octahedra. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Cu+2.29+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cu+2.29+ atoms. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Cu+2.29+ atoms. In the eighth O2- site, O2- is bonded to four Na1+ and two Cu+2.29+ atoms to form ONa4Cu2 octahedra that share corners with two equivalent ONa3Cu2 trigonal bipyramids, edges with three ONa4Cu2 octahedra, and an edgeedge with one ONa3Cu2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn3(WO4)7 by Materials Project

Li9Mn3(WO4)7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.57 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.61 Å. There are three inequivalent W+5.86+ sites. In the first W+5.86+ site, W+5.86+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.89 Å) and three longer (2.24 Å) W–O bond lengths. In the second W+5.86+ site, W+5.86+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.18 Å. In the third W+5.86+ site, W+5.86+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.83 Å. Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.06–2.53 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, three W+5.86+, and one Mn2+ atom to form distorted edge-sharing OLi2MnW3 octahedra. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one W+5.86+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one W+5.86+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent W+5.86+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+5.86+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W+5.86+ atom. In the seventh O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Li1+, one W+5.86+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+5.86+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Hg3(PdO2)7 by Materials Project

Ba2Hg3(PdO2)7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.19 Å. There are four inequivalent Pd+2.57+ sites. In the first Pd+2.57+ site, Pd+2.57+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.05 Å. In the second Pd+2.57+ site, Pd+2.57+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pd–O bond distances ranging from 2.01–2.07 Å. In the third Pd+2.57+ site, Pd+2.57+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Pd–O bond lengths. In the fourth Pd+2.57+ site, Pd+2.57+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Pd–O bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.32 Å) and one longer (2.36 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Pd+2.57+ atoms to form distorted OBaPd3 trigonal pyramids that share corners with two equivalent OBa2Pd2 tetrahedra, corners with six OBaPd3 trigonal pyramids, and edges with two OBaPd3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ba2+ and three Pd+2.57+ atoms to form distorted OBaPd3 trigonal pyramids that share corners with two equivalent OBa2Pd2 tetrahedra, corners with six OBaPd3 trigonal pyramids, and edges with two equivalent OBaPd3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, two Pd+2.57+, and one Hg2+ atom. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Pd+2.57+ atoms to form distorted OBa2Pd2 tetrahedra that share corners with two equivalent OBa2Pd2 tetrahedra, corners with six OBaPd3 trigonal pyramids, and an edgeedge with one OBa2Pd2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Pd+2.57+, and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgP(HO)7 by Materials Project

MgP(HO)7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.17 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are seven 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 1.00 Å. In the third 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 fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the fifth 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 sixth 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 seventh 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to one Mg2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnP(HO)7 by Materials Project

MnP(HO)7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.27 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–50°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are seven 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 linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the third 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 fourth 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 fifth 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 sixth 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 seventh 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAl3P2(HO2)7 by Materials Project

SrAl3P2(HO2)7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six PO4 tetrahedra and faces with six equivalent AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.83 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with two PO4 tetrahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Al–O bond distances ranging from 1.89–1.94 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 three equivalent SrO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SrO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. There are three 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 single-bond geometry to 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 O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Al3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Al3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAs(HO)7 by Materials Project

CaAs(HO)7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.46 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. There are seven 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 0.98 Å. 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 (1.58 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.77 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the sixth 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 seventh 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one As5+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one As5+, and one H1+ atom.

36 MATERIALS SCIENCE↗