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DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and six Si atoms. There are one shorter (3.04 Å) and one longer (3.28 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.77–2.99 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.11 Å. There are a spread of Mg–Si bond distances ranging from 2.71–3.13 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are one shorter (2.83 Å) and two longer (2.94 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.81–3.06 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.20 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.94 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.12 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and nine Si atoms. The Mg–Mg bond length is 2.94 Å. There are a spread of Mg–Si bond distances ranging from 2.75–3.14 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Mg and eight Si atoms. There are one shorter (2.88 Å) and one longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.73–3.10 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and ten Si atoms. The Mg–Mg bond length is 3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.72–3.15 Å. In the tenth Mg site, Mg is bonded in a 1-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.05 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.75 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.70 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.75 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.51 Å) and two longer (2.52 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.84 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.77 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.56 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.42 Å) and one longer (2.48 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 5-coordinate geometry to one Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.93 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.84 Å. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.42 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.42 Å. In the thirteenth Si site, Si is bonded in a 2-coordinate geometry to four Mg and five Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the sixteenth Si site, Si is bonded in a 1-coordinate geometry to two Mg and five Si atoms. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eighteenth Si site, Si is bonded in a 6-coordinate geometry to five Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Si9B36C by Materials Project

Dy2B36Si7C(Si)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of four silicon molecules and one Dy2B36Si7C framework. In the Dy2B36Si7C framework, Dy3+ is bonded to twelve B+0.83- atoms to form corner-sharing DyB12 cuboctahedra. There are a spread of Dy–B bond distances ranging from 2.77–2.96 Å. There are twenty inequivalent B+0.83- sites. In the first B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Dy3+, five B+0.83-, and one Si+3.11+ atom. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. The B–Si bond length is 2.05 Å. In the second B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to two equivalent Dy3+, five B+0.83-, and one Si+3.11+ atom. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. The B–Si bond length is 2.11 Å. In the third B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Dy3+, five B+0.83-, and one Si+3.11+ atom. There are a spread of B–B bond distances ranging from 1.77–1.87 Å. The B–Si bond length is 2.06 Å. In the fourth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to two equivalent Dy3+, five B+0.83-, and one Si+3.11+ atom. There are a spread of B–B bond distances ranging from 1.80–1.87 Å. The B–Si bond length is 2.12 Å. In the fifth B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.75–1.83 Å. In the sixth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Dy3+ and six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.79–1.82 Å. In the seventh B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Dy3+ and six B+0.83- atoms. There is three shorter (1.81 Å) and one longer (1.82 Å) B–B bond length. In the eighth B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.70–1.82 Å. In the ninth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Dy3+ and six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.73–1.83 Å. In the tenth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Dy3+ and six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the eleventh B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to five B+0.83- and one Si+3.11+ atom. There is one shorter (1.74 Å) and one longer (1.76 Å) B–B bond length. The B–Si bond length is 1.96 Å. In the twelfth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to five B+0.83- and one Si+3.11+ atom. Both B–B bond lengths are 1.77 Å. The B–Si bond length is 1.95 Å. In the thirteenth B+0.83- site, B+0.83- is bonded in a distorted single-bond geometry to five B+0.83- and one C4- atom. There is one shorter (1.79 Å) and one longer (1.81 Å) B–B bond length. The B–C bond length is 1.63 Å. In the fourteenth B+0.83- site, B+0.83- is bonded in a distorted single-bond geometry to five B+0.83- and one C4- atom. Both B–B bond lengths are 1.82 Å. The B–C bond length is 1.62 Å. In the fifteenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Dy3+, five B+0.83-, and one Si+3.11+ atom. The B–B bond length is 1.78 Å. The B–Si bond length is 2.05 Å. In the sixteenth B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to five B+0.83- and one Si+3.11+ atom. The B–B bond length is 1.78 Å. The B–Si bond length is 2.02 Å. In the seventeenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Dy3+, five B+0.83-, and one Si+3.11+ atom. The B–B bond length is 1.80 Å. The B–Si bond length is 2.10 Å. In the eighteenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Dy3+, five B+0.83-, and one Si+3.11+ atom. The B–Si bond length is 2.04 Å. In the nineteenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to five B+0.83- and one Si+3.11+ atom. The B–Si bond length is 2.01 Å. In the twentieth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Dy3+, five B+0.83-, and one Si+3.11+ atom. The B–Si bond length is 2.08 Å. There are five inequivalent Si+3.11+ sites. In the first Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the second Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the third Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the fourth Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the fifth Si+3.11+ site, Si+3.11+ is bonded in a distorted tetrahedral geometry to three B+0.83- and one C4- atom. The Si–C bond length is 1.84 Å. C4- is bonded in a tetrahedral geometry to three B+0.83- and one Si+3.11+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Pt by Materials Project

Mg16PtAl12 is beta Plutonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.37 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.30 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.13 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two Mg, one Pt, and five Al atoms. The Mg–Pt bond length is 2.82 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.14 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Pt, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.14 Å. The Mg–Pt bond length is 2.94 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.30 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, one Pt, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.33 Å. The Mg–Pt bond length is 3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.14 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.23 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, one Pt, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.19 Å. The Mg–Pt bond length is 2.76 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.18 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.04–3.15 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Pt, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.23 Å. The Mg–Pt bond length is 3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.23 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and five Al atoms. There are one shorter (3.17 Å) and one longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.89–3.05 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. The Mg–Mg bond length is 3.09 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.07 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Pt, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.14 Å. The Mg–Pt bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.24 Å. In the thirteenth Mg site, Mg is bonded in a 10-coordinate geometry to two Mg and seven Al atoms. There are a spread of Mg–Al bond distances ranging from 3.08–3.37 Å. In the fourteenth Mg site, Mg is bonded in a 2-coordinate geometry to three Mg, one Pt, and four Al atoms. The Mg–Pt bond length is 2.79 Å. There are a spread of Mg–Al bond distances ranging from 2.86–3.18 Å. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.33 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.23 Å. In the sixteenth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg, one Pt, and five Al atoms. The Mg–Pt bond length is 3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.15 Å. Pt is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Pt–Al bond distances ranging from 2.60–2.64 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to seven Mg, one Pt, and three Al atoms. There are two shorter (2.73 Å) and one longer (2.76 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.73 Å) and one longer (2.76 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.68 Å) and two longer (2.72 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 1-coordinate geometry to eight Mg, one Pt, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.71 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.65 Å) and one longer (2.72 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. The Al–Al bond length is 2.74 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the eighth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.73 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.66 Å) and one longer (2.71 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. In the eleventh Al site, Al is bonded in a 1-coordinate geometry to five Mg, one Pt, and three Al atoms. In the twelfth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Project Title: Adaptive Vertical Grid Enhancement for E3SM (Final Technical Report)

During the first phase of the project (2018/05-2021/05), we proved the hypothesis that, without tuning, high vertical resolution improves the representation of unresolved, parameterized low altitude clouds such as stratocumulus clouds in global climate models. We evaluated the effectiveness of the newly developed computational framework, Framework for Improvement by Vertical Enhancement (FIVE) by implementing it into E3SM. FIVE aims to improve representation of the target cloud, low level cloud for this project, with use of a locally high vertical resolution for computation of selected processes. FIVE was assessed via direct comparison among E3SM, E3SM-FIVE, and satellite data as well as a newly developed ensemble artificial neural network methodology. We demonstrated that E3SM-FIVE remarkably improves marine stratocumulus representation. To advance the FIVE methodology, we took a first step toward the adaptive vertical grid in the FIVE method by modifying the E3SM single column model. For future application of FIVE to the global storm resolving model with a few km horizontal grid resolution, we developed the vertical-meridional two-dimensional (2D) Hadley circulation model, which allows one to run simulations with much higher vertical resolution and significantly longer duration than current three-dimensional global storm resolving model. During the second phase of the project (2021/05-2023/11; period for this technical report), we sought a way to appropriately transform FIVE to a regionalized version of FIVE, which allows one to select locations with/without FIVE. In parallel, we demonstrated that E3SM-FIVE with a 25-km mesh significantly reduced the bias associated with coastal stratocumulus. Furthermore, we showed that the same improvement was able to be obtained with the use of both the Regional Refined Model (RRM) targeted to one of the stratocumulus regions with 25-km resolution and FIVE. We explored a new implementation strategy of FIVE with our 2D Hadley circulation model. In parallel we applied the 2D Hadley circulation model to study the double intertropical convergence zone bias with storm resolving model resolution and aerosol-cloud interactions within the Hadley circulation with near large eddy simulation resolution. Last, we have been investigating Arctic mixed-phase stratocumulus clouds with large eddy simulations in order to improve their representation in global models. During the course of the entire project, 6 journal articles were published, and 3 manuscripts are currently in preparation. We gave a total of 30 presentations at various domestic and international conferences. In addition we gave 6 seminar talks at universities and a national laboratory. E3SM- FIVE is available as a branch of E3SM.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on Na4SeO5 by Materials Project

Na4SeO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, corners with two equivalent SeO5 trigonal bipyramids, edges with nine NaO6 octahedra, an edgeedge with one SeO5 square pyramid, and an edgeedge with one SeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–33°. There are a spread of Na–O bond distances ranging from 2.34–2.80 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, a cornercorner with one SeO5 square pyramid, a cornercorner with one SeO5 trigonal bipyramid, edges with nine NaO6 octahedra, and edges with two equivalent SeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–36°. There are a spread of Na–O bond distances ranging from 2.40–2.78 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, corners with two equivalent SeO5 square pyramids, edges with ten NaO6 octahedra, and edges with two equivalent SeO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Na–O bond distances ranging from 2.32–2.93 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four NaO6 octahedra, corners with four equivalent SeO5 square pyramids, corners with two equivalent SeO5 trigonal bipyramids, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Na–O bond distances ranging from 2.40–2.77 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with nine NaO6 octahedra, edges with two equivalent SeO5 square pyramids, and an edgeedge with one SeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–28°. There are a spread of Na–O bond distances ranging from 2.34–2.46 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, a cornercorner with one SeO5 square pyramid, a cornercorner with one SeO5 trigonal bipyramid, edges with eight NaO6 octahedra, an edgeedge with one SeO5 square pyramid, and an edgeedge with one SeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, corners with two equivalent SeO5 trigonal bipyramids, edges with nine NaO6 octahedra, and edges with two equivalent SeO5 square pyramids. The corner-sharing octahedra tilt angles range from 10–34°. There are a spread of Na–O bond distances ranging from 2.29–2.91 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, corners with two equivalent SeO5 square pyramids, edges with ten NaO6 octahedra, and edges with two equivalent SeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–27°. There are a spread of Na–O bond distances ranging from 2.29–2.85 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, a cornercorner with one SeO5 square pyramid, a cornercorner with one SeO5 trigonal bipyramid, edges with nine NaO6 octahedra, an edgeedge with one SeO5 square pyramid, and an edgeedge with one SeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–35°. There are a spread of Na–O bond distances ranging from 2.33–2.64 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to five O2- atoms to form SeO5 trigonal bipyramids that share corners with eight NaO6 octahedra and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–72°. There are a spread of Se–O bond distances ranging from 1.74–1.82 Å. In the second Se6+ site, Se6+ is bonded to five O2- atoms to form SeO5 square pyramids that share corners with eight NaO6 octahedra and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–72°. There are a spread of Se–O bond distances ranging from 1.75–1.83 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Se6+ atom to form ONa5Se octahedra that share a cornercorner with one ONa5Se octahedra, a cornercorner with one ONa4Se trigonal bipyramid, an edgeedge with one ONa5Se octahedra, and an edgeedge with one ONa4Se trigonal bipyramid. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded to four Na1+ and one Se6+ atom to form distorted ONa4Se trigonal bipyramids that share corners with four ONa4Se trigonal bipyramids and edges with two equivalent ONa5Se octahedra. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded to five Na1+ and one Se6+ atom to form distorted ONa5Se octahedra that share edges with two ONa5Se octahedra and edges with two equivalent ONa4Se trigonal bipyramids. In the eighth O2- site, O2- is bonded to four Na1+ and one Se6+ atom to form distorted ONa4Se trigonal bipyramids that share a cornercorner with one ONa5Se octahedra, corners with four ONa4Se trigonal bipyramids, and an edgeedge with one ONa5Se octahedra. The corner-sharing octahedral tilt angles are 19°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li13Ti22O48 by Materials Project

Li13Ti22O48 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirteen inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the fifth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are three shorter (2.01 Å) and one longer (2.04 Å) Li–O bond lengths. In the ninth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are one shorter (1.98 Å) and three longer (2.02 Å) Li–O bond lengths. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.12 Å) and two longer (2.13 Å) Li–O bond lengths. In the eleventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the twelfth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are one shorter (2.01 Å) and three longer (2.04 Å) Li–O bond lengths. In the thirteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.14 Å. There are sixteen inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.02 Å. In the tenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are five shorter (2.01 Å) and one longer (2.02 Å) Ti–O bond lengths. In the fifteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.07 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 tetrahedra that share corners with two OLiTi3 tetrahedra, corners with four OLi2Ti2 trigonal pyramids, edges with two OLiTi3 tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the second O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the third O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 tetrahedra that share corners with four OLi2Ti2 trigonal pyramids, edges with two equivalent OLiTi3 tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the fourth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the fifth O site, O is bonded to two Li and two Ti atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with three OLiTi3 tetrahedra, corners with six OLiTi3 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Ti atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Ti atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Ti atoms. In the ninth O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 trigonal pyramids that share corners with eight OLi2Ti2 trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the tenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Ti atoms. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Ti atoms. In the thirteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the fourteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the fifteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the sixteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the seventeenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the eighteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the nineteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ti atoms. In the twenty-first O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the twenty-second O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 tetrahedra that share corners with six OLi2Ti2 trigonal pyramids, an edgeedge with one OLiTi3 tetrahedra, and edges with two equivalent OLiTi3 trigonal pyramids. In the twenty-third O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the twenty-fourth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ti atoms. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ti atoms. In the twenty-seventh O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the twenty-ninth O site, O is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li14Ti21O48 by Materials Project

Li14Ti21O48 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are three shorter (1.98 Å) and one longer (2.04 Å) Li–O bond lengths. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are one shorter (2.02 Å) and three longer (2.03 Å) Li–O bond lengths. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are three shorter (2.03 Å) and one longer (2.04 Å) Li–O bond lengths. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are three shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.12 Å) and three longer (2.13 Å) Li–O bond lengths. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are three shorter (2.03 Å) and one longer (2.04 Å) Li–O bond lengths. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There is one shorter (1.99 Å) and three longer (2.00 Å) Li–O bond length. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Li–O bond distances ranging from 2.01–2.07 Å. In the ninth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (1.99 Å) and one longer (2.05 Å) Li–O bond lengths. In the tenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.14 Å. In the twelfth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the thirteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.12 Å. There are fifteen inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. All Ti–O bond lengths are 1.99 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the tenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.16 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the second O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the third O site, O is bonded to one Li and three Ti atoms to form distorted edge-sharing OLiTi3 tetrahedra. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Ti atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ti atoms. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Ti atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ti atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Ti atoms. In the tenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the eleventh O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the twelfth O site, O is bonded to one Li and three Ti atoms to form distorted edge-sharing OLiTi3 tetrahedra. In the thirteenth O site, O is bonded to one Li and three Ti atoms to form distorted edge-sharing OLiTi3 tetrahedra. In the fourteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the fifteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Ti atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ti atoms. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Ti atoms. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ti atoms. In the twentieth O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 trigonal pyramids that share corners with nine OLiTi3 tetrahedra and corners with two equivalent OLi2Ti2 trigonal pyramids. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Ti atoms. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Ti atoms. In the twenty-third O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 tetrahedra that share corners with two OLiTi3 tetrahedra, corners with five OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the twenty-fourth O site, O is bonded to two Li and two equivalent Ti atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with three OLiTi3 tetrahedra, corners with three equivalent OLi2Ti2 trigonal pyramids, and edges with two equivalent OLi2Ti2 trigonal pyramids. In the twenty-fifth O site, O is bonded to two Li and two Ti atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with three OLiTi3 tetrahedra, corners with four OLi2Ti2 trigonal pyramids, and edges with two OLi2Ti2 trigonal pyramids. In the twenty-sixth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the twenty-seventh O site, O is bonded to one Li and three Ti atoms to form OLiTi3 tetrahedra that share corners with two equivalent OLiTi3 tetrahedra, corners with five OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the twenty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Ti atoms. In the twenty-ninth O site, O is bonded to one Li and three Ti atoms to form OLiTi3 tetrahedra that share corners with two equivalent OLiTi3 tetrahedra, corners with three OLi2Ti2 trig

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2PdO3 by Materials Project

Li2PdO3 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one PdO6 octahedra, corners with five LiO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.05–2.46 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six PdO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 1.98–2.42 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two PdO6 octahedra, corners with four LiO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.01–2.37 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.00–2.48 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six PdO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.10–2.17 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.06–2.39 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.00–2.38 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six PdO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.06–2.38 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.09–2.38 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.05–2.31 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one PdO6 octahedra, corners with five LiO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.03–2.35 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.05–2.38 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.03–2.32 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.07–2.34 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 1.96–2.41 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.05–2.40 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.03–2.44 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 1.96–2.29 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one PdO6 octahedra, corners with five LiO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Li–O bond distances ranging from 2.02–2.41 Å. There are twelve inequivalent Pd4+ sites. In the first Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Pd–O bond distances ranging from 2.02–2.07 Å. In the second Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Pd–O bond distances ranging from 2.02–2.07 Å. In the third Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Pd–O bond distances ranging from 2.03–2.06 Å. In the fourth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Pd–O bond distances ranging from 2.02–2.06 Å. In the fifth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Pd–O bond distances ranging from 2.04–2.07 Å. In the sixth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Pd–O bond distances ranging from 2.01–2.09 Å. In the seventh Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Pd–O bond distances ranging from 2.00–2.10 Å. In the eighth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Pd–O bond distances ranging from 2.02–2.08 Å. In the ninth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share a cornercorner with one PdO6 octahedra, corners with five LiO6 octahedra, edges with two equivalent PdO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Pd–O bond distances ranging from 1.99–2.11 Å. In the tenth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share a cornercorner with one PdO6 octahedra, corners with five LiO6 octahedra, edges with two PdO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Pd–O bond distances ranging from 2.01–2.14 Å. In the eleventh Pd4+ site, Pd4+ is bonded to si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3Au2 by Materials Project

Au2Te3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to five Te2- atoms to form AuTe5 square pyramids that share corners with three AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with three AuTe6 octahedra, and edges with two AuTe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Au–Te bond distances ranging from 2.70–3.33 Å. In the second Au3+ site, Au3+ is bonded to five Te2- atoms to form distorted AuTe5 square pyramids that share a cornercorner with one AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with five AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Au–Te bond distances ranging from 2.67–3.30 Å. In the third Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with four AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Au–Te bond distances ranging from 2.72–3.38 Å. In the fourth Au3+ site, Au3+ is bonded to five Te2- atoms to form AuTe5 square pyramids that share corners with three AuTe6 octahedra, edges with five AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Au–Te bond distances ranging from 2.74–3.21 Å. In the fifth Au3+ site, Au3+ is bonded to five Te2- atoms to form distorted AuTe5 square pyramids that share corners with two AuTe6 octahedra, corners with two AuTe5 square pyramids, edges with four AuTe6 octahedra, and edges with two AuTe5 square pyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Au–Te bond distances ranging from 2.72–3.26 Å. In the sixth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, edges with five AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Au–Te bond distances ranging from 2.71–3.25 Å. In the seventh Au3+ site, Au3+ is bonded in a distorted T-shaped geometry to three Te2- atoms. There are a spread of Au–Te bond distances ranging from 2.88–3.10 Å. In the eighth Au3+ site, Au3+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Au–Te bond distances ranging from 2.86–3.24 Å. In the ninth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, edges with seven AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Au–Te bond distances ranging from 2.78–2.96 Å. In the tenth Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Au–Te bond distances ranging from 2.67–3.21 Å. In the eleventh Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with six AuTe6 octahedra, and edges with three AuTe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Au–Te bond distances ranging from 2.79–2.91 Å. In the twelfth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe5 square pyramid, edges with five AuTe6 octahedra, and edges with three AuTe5 square pyramids. There are a spread of Au–Te bond distances ranging from 2.74–3.22 Å. In the thirteenth Au3+ site, Au3+ is bonded to five Te2- atoms to form AuTe5 square pyramids that share corners with two AuTe6 octahedra, corners with two AuTe5 square pyramids, and edges with six AuTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Au–Te bond distances ranging from 2.73–3.21 Å. In the fourteenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, edges with seven AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Au–Te bond distances ranging from 2.73–3.06 Å. In the fifteenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with four AuTe6 octahedra, and edges with two AuTe5 square pyramids. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Au–Te bond distances ranging from 2.72–3.28 Å. In the sixteenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with eight AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Au–Te bond distances ranging from 2.73–3.14 Å. In the seventeenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with six AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Au–Te bond distances ranging from 2.73–3.18 Å. In the eighteenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe5 square pyramids and edges with six AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.72–3.17 Å. In the nineteenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with six AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Au–Te bond distances ranging from 2.73–3.10 Å. In the twentieth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with six AuTe6 octahedra, and edges with three AuTe5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Au–Te bond distances ranging from 2.72–3.22 Å. In the twenty-first Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, edges with five AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Au–Te bond distances ranging from 2.77–3.17 Å. In the twenty-second Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, edges with seven AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 12°. There are a spread of Au–Te bond distances ranging from 2.75–3.01 Å. In the twenty-third Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, edges with seven AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Au–Te bond distances ranging from 2.75–3.07 Å. In the twenty-fourth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with five AuTe6 octahedra, and edges with two AuTe5 square pyramids. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Au–Te bond distances ranging from 2.81–3.19 Å. There are thirty-six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Au3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Au3+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Au3+ and one Te2- atom. The Te–Te bond length is 3.09 Å. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Au3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Au3+ atoms. In the ninth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Au3+ atoms. In the tenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Au3+ atoms. In the eleventh Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Au3+ atoms. In the twelfth Te2- site, Te2- is bonded to six Au3+ atoms to form distorted TeAu6 octahedra that share edges with two TeAu6 octahedra and an edgeedge with one TeAu5 square pyramid. In the thirteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Au3+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Au3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Au3+ atoms. In the sixteenth Te2- site, Te2- is bonded to five Au3+ atoms to form distorted TeAu5 square pyramids that share a cornercorner with one TeAu5 square pyramid and edges with two TeAu6 octahedra. In the seventeenth Te2- site, Te2- is bonded in a distorted water-like geometry to two Au3+ and one Te2- atom. The Te–Te bond length is 3.01 Å. In the eighteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Au3+ and one Te2- atom. The Te–Te bond length is 3.23 Å. In the twentieth Te2- site, Te2- is bonded to six Au3+ atoms to form TeAu6 octahedra that share edges with two TeAu6 octahedra and edges with two TeAu5 square pyramids. In the twenty-first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ and one Te2- atom. The Te–Te bond length is 3.34 Å. In the twenty-second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the twenty-third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Au3+ and one Te2- atom. The Te–Te bond length is 3.23 Å. In the twenty-fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two Au3+ and four Te2- atoms. The Te–Te bond length is 2.84 Å. In the twenty-fifth Te2- site, Te2- is bonded to six Au3+ atoms to form TeAu6 octahedra that share edges with three TeAu6 octahedra and an edgeedge with one TeAu5 square pyramid. In the twenty-sixth Te2- site, Te2- is bonded to five Au3+ atoms to form distorted TeAu5 square pyramids that share corners with two TeAu5 square pyramids and edges with two TeAu6 octahedra. In the twenty-seventh Te2- site, Te2- is bonded in a 2-coordinate geometry to two Au3+ and one Te2- atom. In the twenty-eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Au3+ atoms. In the twenty-ninth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Au3+ and two Te2- atoms. In the thirtieth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Au3+ atoms. In the thirty-first Te2- site, Te2- is bonded to six Au3+ atoms to form TeAu6 octahedra that share edges with three TeAu6 octahedra and an edgeedge with one TeAu5 square pyramid. In the thirty-second Te2- site, Te2- is bonded in a 2-coordin

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(Bi7Te12)2 by Materials Project

Sm3(Bi7Te12)2 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.13–3.61 Å. In the second Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.15–3.56 Å. In the third Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.17–3.49 Å. There are fourteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.07–3.76 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.10–3.80 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.13–3.63 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.02–3.89 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.08–3.76 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.07–3.80 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.10–3.59 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.04–3.81 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.07–3.66 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.00–3.93 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.09–3.76 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.07–3.67 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.08–3.69 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.02–3.75 Å. There are twenty-four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sm2+ and three Bi3+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to five Bi3+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the eighth Te2- site, Te2- is bonded in a 6-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the ninth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the tenth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the seventeenth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the twentieth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the twenty-first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the twenty-second Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the twenty-third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Sm2+ and four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(Mo3Se4)2 by Materials Project

Mg(Mo3Se4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.58–3.36 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.58–3.37 Å. There are twelve inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.72 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.72 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.70 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.74 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.73 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. In the seventh Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.73 Å. In the eighth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. In the ninth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.72 Å. In the tenth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.73 Å. In the eleventh Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.73 Å. In the twelfth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.71 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y21B7(C7I9)2 by Materials Project

Y21B7(C7I9)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Y21B7(C7I9)2 sheet oriented in the (1, 0, 0) direction. there are twenty-one inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 5-coordinate geometry to three C+3.86- and two I1- atoms. There are two shorter (2.44 Å) and one longer (2.47 Å) Y–C bond lengths. There are one shorter (3.10 Å) and one longer (3.30 Å) Y–I bond lengths. In the second Y3+ site, Y3+ is bonded to four C+3.86- and three I1- atoms to form distorted YC4I3 pentagonal bipyramids that share an edgeedge with one YC3I3 octahedra and a faceface with one YC4I3 pentagonal bipyramid. There are a spread of Y–C bond distances ranging from 2.67–2.73 Å. There are a spread of Y–I bond distances ranging from 3.12–3.37 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to three C+3.86- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.37–2.49 Å. There are a spread of Y–I bond distances ranging from 3.16–3.51 Å. In the fourth Y3+ site, Y3+ is bonded in a 3-coordinate geometry to three C+3.86- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.46 Å. There are one shorter (3.22 Å) and one longer (3.30 Å) Y–I bond lengths. In the fifth Y3+ site, Y3+ is bonded to three C+3.86- and three I1- atoms to form distorted YC3I3 octahedra that share a cornercorner with one YC3I2 trigonal bipyramid, an edgeedge with one YC3I3 octahedra, and edges with two YC4I3 pentagonal bipyramids. There are a spread of Y–C bond distances ranging from 2.34–2.47 Å. There are a spread of Y–I bond distances ranging from 3.16–3.30 Å. In the sixth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to three C+3.86- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.36–2.45 Å. There are one shorter (3.14 Å) and one longer (3.28 Å) Y–I bond lengths. In the seventh Y3+ site, Y3+ is bonded to three C+3.86- and two I1- atoms to form distorted YC3I2 trigonal bipyramids that share a cornercorner with one YC3I3 octahedra, edges with two equivalent YC3I3 octahedra, and an edgeedge with one YC3I2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 90°. There are a spread of Y–C bond distances ranging from 2.42–2.50 Å. There are one shorter (3.09 Å) and one longer (3.13 Å) Y–I bond lengths. In the eighth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to four C+3.86- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.52–2.83 Å. Both Y–I bond lengths are 3.08 Å. In the ninth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four C+3.86- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.53–2.82 Å. There are a spread of Y–I bond distances ranging from 3.14–3.53 Å. In the tenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four C+3.86- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.53–2.91 Å. There are a spread of Y–I bond distances ranging from 3.14–3.49 Å. In the eleventh Y3+ site, Y3+ is bonded in a 6-coordinate geometry to three C+3.86- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.36–2.49 Å. There are a spread of Y–I bond distances ranging from 3.21–3.46 Å. In the twelfth Y3+ site, Y3+ is bonded to three C+3.86- and three I1- atoms to form distorted YC3I3 octahedra that share a cornercorner with one YC3I3 octahedra, an edgeedge with one YC3I3 octahedra, an edgeedge with one YC4I3 pentagonal bipyramid, and edges with two equivalent YC3I2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 86°. There are a spread of Y–C bond distances ranging from 2.35–2.51 Å. There are a spread of Y–I bond distances ranging from 3.12–3.23 Å. In the thirteenth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to three C+3.86- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.50 Å. There are one shorter (3.15 Å) and one longer (3.27 Å) Y–I bond lengths. In the fourteenth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to three C+3.86- and two I1- atoms. There are two shorter (2.44 Å) and one longer (2.48 Å) Y–C bond lengths. There are one shorter (3.13 Å) and one longer (3.21 Å) Y–I bond lengths. In the fifteenth Y3+ site, Y3+ is bonded to three C+3.86- and two I1- atoms to form distorted YC3I2 trigonal bipyramids that share a cornercorner with one YC4I3 pentagonal bipyramid, a cornercorner with one YC3I2 square pyramid, edges with two equivalent YC3I3 octahedra, and an edgeedge with one YC3I2 trigonal bipyramid. There are a spread of Y–C bond distances ranging from 2.41–2.48 Å. There are one shorter (3.15 Å) and one longer (3.21 Å) Y–I bond lengths. In the sixteenth Y3+ site, Y3+ is bonded to four C+3.86- and three I1- atoms to form distorted YC4I3 pentagonal bipyramids that share a cornercorner with one YC3I2 square pyramid, a cornercorner with one YC3I2 trigonal bipyramid, edges with two YC3I3 octahedra, and a faceface with one YC4I3 pentagonal bipyramid. There are a spread of Y–C bond distances ranging from 2.63–2.82 Å. There are a spread of Y–I bond distances ranging from 3.15–3.18 Å. In the seventeenth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to three C+3.86- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.34–2.47 Å. There are a spread of Y–I bond distances ranging from 3.25–3.39 Å. In the eighteenth Y3+ site, Y3+ is bonded to three C+3.86- and two I1- atoms to form distorted YC3I2 square pyramids that share a cornercorner with one YC4I3 pentagonal bipyramid, a cornercorner with one YC3I2 trigonal bipyramid, and an edgeedge with one YC3I3 octahedra. There are a spread of Y–C bond distances ranging from 2.36–2.47 Å. There are one shorter (3.14 Å) and one longer (3.18 Å) Y–I bond lengths. In the nineteenth Y3+ site, Y3+ is bonded to three C+3.86- and three I1- atoms to form distorted YC3I3 octahedra that share a cornercorner with one YC3I3 octahedra, an edgeedge with one YC3I2 square pyramid, and edges with two equivalent YC3I2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 86°. There are a spread of Y–C bond distances ranging from 2.38–2.52 Å. There are a spread of Y–I bond distances ranging from 3.13–3.30 Å. In the twentieth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four C+3.86- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.52–2.88 Å. There are a spread of Y–I bond distances ranging from 3.11–3.62 Å. In the twenty-first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to four C+3.86- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.50–2.77 Å. There are one shorter (3.09 Å) and one longer (3.10 Å) Y–I bond lengths. There are seven inequivalent B+1.29+ sites. In the first B+1.29+ site, B+1.29+ is bonded in a bent 150 degrees geometry to two C+3.86- atoms. There is one shorter (1.45 Å) and one longer (1.47 Å) B–C bond length. In the second B+1.29+ site, B+1.29+ is bonded in a bent 150 degrees geometry to two C+3.86- atoms. There is one shorter (1.47 Å) and one longer (1.48 Å) B–C bond length. In the third B+1.29+ site, B+1.29+ is bonded in a bent 150 degrees geometry to two C+3.86- atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. In the fourth B+1.29+ site, B+1.29+ is bonded in a bent 150 degrees geometry to two C+3.86- atoms. There is one shorter (1.47 Å) and one longer (1.48 Å) B–C bond length. In the fifth B+1.29+ site, B+1.29+ is bonded in a bent 150 degrees geometry to two C+3.86- atoms. There is one shorter (1.45 Å) and one longer (1.47 Å) B–C bond length. In the sixth B+1.29+ site, B+1.29+ is bonded in a bent 150 degrees geometry to two C+3.86- and one I1- atom. Both B–C bond lengths are 1.47 Å. The B–I bond length is 3.15 Å. In the seventh B+1.29+ site, B+1.29+ is bonded in a bent 150 degrees geometry to two C+3.86- atoms. Both B–C bond lengths are 1.48 Å. There are fourteen inequivalent C+3.86- sites. In the first C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the second C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the third C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the fourth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the fifth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the sixth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the seventh C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the eighth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the ninth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the tenth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the eleventh C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the twelfth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the thirteenth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the fourteenth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two Y3+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to four Y3+ and one B+1.29+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the twelfth I1- site, I1- is bonded in a 2-coordinate geometry to three Y3+ atoms. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fifteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the sixteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the seventeenth I1- site, I1- is bonded in a 2-coordinate geometry to three Y3+ atoms. In the eighteenth I1- site, I1- is bonded in an L-shaped geometry to two Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba19(InN)9 by Materials Project

Ba19(InN)9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-eight inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.74–4.04 Å. There are a spread of Ba–N bond distances ranging from 2.78–3.12 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.96–4.04 Å. There are a spread of Ba–N bond distances ranging from 2.77–2.80 Å. In the third Ba site, Ba is bonded to five N atoms to form edge-sharing BaN5 square pyramids. There are a spread of Ba–N bond distances ranging from 2.62–3.07 Å. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to two In and three N atoms. There are one shorter (4.01 Å) and one longer (4.03 Å) Ba–In bond lengths. There are one shorter (2.69 Å) and two longer (2.71 Å) Ba–N bond lengths. In the fifth Ba site, Ba is bonded in a distorted L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.68–4.08 Å. There are one shorter (2.58 Å) and one longer (2.65 Å) Ba–N bond lengths. In the sixth Ba site, Ba is bonded in a 3-coordinate geometry to one In and three N atoms. The Ba–In bond length is 3.92 Å. There are a spread of Ba–N bond distances ranging from 2.71–2.87 Å. In the seventh Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.76–4.05 Å. There are a spread of Ba–N bond distances ranging from 2.76–3.14 Å. In the eighth Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 4.21–4.30 Å. There are a spread of Ba–N bond distances ranging from 2.73–2.95 Å. In the ninth Ba site, Ba is bonded in a 3-coordinate geometry to two In and three N atoms. Both Ba–In bond lengths are 4.02 Å. There are one shorter (2.68 Å) and two longer (2.71 Å) Ba–N bond lengths. In the tenth Ba site, Ba is bonded in a 3-coordinate geometry to one In and three N atoms. The Ba–In bond length is 3.93 Å. There are a spread of Ba–N bond distances ranging from 2.70–2.87 Å. In the eleventh Ba site, Ba is bonded in a rectangular see-saw-like geometry to one In and four N atoms. The Ba–In bond length is 4.38 Å. There are a spread of Ba–N bond distances ranging from 2.66–3.06 Å. In the twelfth Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.94–4.06 Å. There are two shorter (2.77 Å) and one longer (2.82 Å) Ba–N bond lengths. In the thirteenth Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 4.19–4.30 Å. There are a spread of Ba–N bond distances ranging from 2.73–2.95 Å. In the fourteenth Ba site, Ba is bonded in a distorted L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.66–4.07 Å. There are one shorter (2.50 Å) and one longer (2.75 Å) Ba–N bond lengths. In the fifteenth Ba site, Ba is bonded in a 3-coordinate geometry to one In and three N atoms. The Ba–In bond length is 3.94 Å. There are a spread of Ba–N bond distances ranging from 2.69–2.89 Å. In the sixteenth Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.96–4.03 Å. There are a spread of Ba–N bond distances ranging from 2.77–2.80 Å. In the seventeenth Ba site, Ba is bonded in an L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.86–4.25 Å. Both Ba–N bond lengths are 2.67 Å. In the eighteenth Ba site, Ba is bonded in an L-shaped geometry to five In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.70–4.20 Å. There are one shorter (2.67 Å) and one longer (2.71 Å) Ba–N bond lengths. In the nineteenth Ba site, Ba is bonded in a 3-coordinate geometry to one In and three N atoms. The Ba–In bond length is 3.92 Å. There are a spread of Ba–N bond distances ranging from 2.69–2.88 Å. In the twentieth Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.98–4.05 Å. There are a spread of Ba–N bond distances ranging from 2.77–2.81 Å. In the twenty-first Ba site, Ba is bonded in an L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.87–4.25 Å. Both Ba–N bond lengths are 2.67 Å. In the twenty-second Ba site, Ba is bonded in an L-shaped geometry to five In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.71–4.18 Å. There are one shorter (2.67 Å) and one longer (2.71 Å) Ba–N bond lengths. In the twenty-third Ba site, Ba is bonded in a distorted L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.83–4.04 Å. There are one shorter (2.61 Å) and one longer (2.67 Å) Ba–N bond lengths. In the twenty-fourth Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 4.20–4.31 Å. There are a spread of Ba–N bond distances ranging from 2.73–2.98 Å. In the twenty-fifth Ba site, Ba is bonded in an L-shaped geometry to five In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.71–4.20 Å. There are one shorter (2.67 Å) and one longer (2.71 Å) Ba–N bond lengths. In the twenty-sixth Ba site, Ba is bonded in a distorted L-shaped geometry to six In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.66–4.05 Å. There are one shorter (2.78 Å) and one longer (2.80 Å) Ba–N bond lengths. In the twenty-seventh Ba site, Ba is bonded in a 3-coordinate geometry to two In and three N atoms. There are one shorter (3.70 Å) and one longer (3.71 Å) Ba–In bond lengths. There are two shorter (2.68 Å) and one longer (2.87 Å) Ba–N bond lengths. In the twenty-eighth Ba site, Ba is bonded in a rectangular see-saw-like geometry to one In and four N atoms. The Ba–In bond length is 4.37 Å. There are a spread of Ba–N bond distances ranging from 2.66–3.04 Å. In the twenty-ninth Ba site, Ba is bonded in a rectangular see-saw-like geometry to one In and four N atoms. The Ba–In bond length is 4.39 Å. There are a spread of Ba–N bond distances ranging from 2.67–3.05 Å. In the thirtieth Ba site, Ba is bonded in a 3-coordinate geometry to two In and three N atoms. There are one shorter (3.70 Å) and one longer (3.71 Å) Ba–In bond lengths. There are two shorter (2.68 Å) and one longer (2.87 Å) Ba–N bond lengths. In the thirty-first Ba site, Ba is bonded in a distorted L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.66–4.07 Å. There are one shorter (2.50 Å) and one longer (2.75 Å) Ba–N bond lengths. In the thirty-second Ba site, Ba is bonded in an L-shaped geometry to five In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.70–4.17 Å. There are one shorter (2.67 Å) and one longer (2.71 Å) Ba–N bond lengths. In the thirty-third Ba site, Ba is bonded in a rectangular see-saw-like geometry to one In and four N atoms. The Ba–In bond length is 4.38 Å. There are a spread of Ba–N bond distances ranging from 2.66–3.07 Å. In the thirty-fourth Ba site, Ba is bonded in a distorted L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.81–4.04 Å. There are one shorter (2.61 Å) and one longer (2.67 Å) Ba–N bond lengths. In the thirty-fifth Ba site, Ba is bonded to five N atoms to form edge-sharing BaN5 square pyramids. There are a spread of Ba–N bond distances ranging from 2.62–3.07 Å. In the thirty-sixth Ba site, Ba is bonded in a distorted L-shaped geometry to six In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.67–4.05 Å. There are one shorter (2.79 Å) and one longer (2.80 Å) Ba–N bond lengths. In the thirty-seventh Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 4.18–4.29 Å. There are a spread of Ba–N bond distances ranging from 2.74–3.00 Å. In the thirty-eighth Ba site, Ba is bonded in an L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.68–4.09 Å. There are one shorter (2.58 Å) and one longer (2.65 Å) Ba–N bond lengths. There are eighteen inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six Ba and three In atoms. There are a spread of In–In bond distances ranging from 3.01–3.29 Å. In the second In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. There are a spread of In–In bond distances ranging from 3.05–3.13 Å. In the third In site, In is bonded in a 9-coordinate geometry to eight Ba and three In atoms. There are a spread of In–In bond distances ranging from 3.01–3.21 Å. In the fourth In site, In is bonded in a 9-coordinate geometry to eight Ba and three In atoms. There are two shorter (3.02 Å) and one longer (3.21 Å) In–In bond lengths. In the fifth In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. There are a spread of In–In bond distances ranging from 3.05–3.13 Å. In the sixth In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. There are a spread of In–In bond distances ranging from 3.06–3.13 Å. In the seventh In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. There are a spread of In–In bond distances ranging from 3.01–3.28 Å. In the eighth In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. There are a spread of In–In bond distances ranging from 3.05–3.12 Å. In the ninth In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. There are one shorter (3.02 Å) and one longer (3.22 Å) In–In bond lengths. In the tenth In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. There are one shorter (3.22 Å) and one longer (3.29 Å) In–In bond lengths. In the eleventh In site, In is bonded in a 10-coordinate geometry to six Ba and four In atoms. The In–In bond length is 3.23 Å. In the twelfth In site, In is bonded in a 10-coordinate geometry to six Ba and four In atoms. The In–In bond length is 3.28 Å. In the thirteenth In site, In is bonded in a 10-coordinate geometry to six Ba and four In atoms. In the fourteenth In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. In the fifteenth In site, In is bonded in a 9-coordinate geometry to six Ba and three In atoms. In the sixteenth In site, In is bonded in a 12-coordinate geometry to ten Ba and two In atoms. In the seventeenth In site, In is bonded in a 12-coordinate geometry to ten Ba and two In atoms. In the eighteenth In site, In is bonded in a 10-coordinate geometry to six Ba and four In atoms. There are eighteen inequivalent N sites. In the first N site, N is bonded to six Ba atoms to form a mixture of face and edge-sharing NBa6 octahedra. In the second N site, N is bonded to six Ba atoms to form a mixture of edge and corner-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 5–49°. In the third N site, N is bonded to six Ba atoms to form a mixture of face, edge, and corner-sharing NBa6 octahedra. The corner-sharing octahedral tilt angles are 23°. In the fourth N site, N is bonded to six Ba atoms to form a mixture of face and edge-sharing NBa6 octahedra. In the fifth N site, N is bonded to six Ba atoms to form a mixture of edge and corner-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 5–50°. In the sixth N site, N is bonded to six Ba atoms to form a mixture of

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co17Se20 by Materials Project

Co17Se20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eighteen inequivalent Co+2.35+ sites. In the first Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Co–Se bond distances ranging from 2.37–2.50 Å. In the second Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Co–Se bond distances ranging from 2.41–2.50 Å. In the third Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.60 Å. In the fourth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.40–2.46 Å. In the fifth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–Se bond distances ranging from 2.33–2.58 Å. In the sixth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Co–Se bond distances ranging from 2.41–2.45 Å. In the seventh Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.34–2.57 Å. In the eighth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Co–Se bond distances ranging from 2.31–2.63 Å. In the ninth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.39–2.47 Å. In the tenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–Se bond distances ranging from 2.33–2.59 Å. In the eleventh Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–Se bond distances ranging from 2.33–2.59 Å. In the twelfth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Co–Se bond distances ranging from 2.29–2.60 Å. In the thirteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.35–2.54 Å. In the fourteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.40–2.46 Å. In the fifteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are four shorter (2.42 Å) and two longer (2.44 Å) Co–Se bond lengths. In the sixteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.60 Å. In the seventeenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Co–Se bond distances ranging from 2.35–2.48 Å. In the eighteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.39–2.47 Å. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.35+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.35+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.35+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the fifteenth Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to four Co+2.35+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the seventeenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Co+2.35+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the twentieth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.35+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb11CuSe16 by Materials Project

Tb11CuSe16 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are six inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Tb–Se bond distances ranging from 2.88–3.36 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Tb–Se bond distances ranging from 2.86–3.25 Å. In the third Tb site, Tb is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Tb–Se bond distances ranging from 2.87–3.25 Å. In the fourth Tb site, Tb is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Tb–Se bond distances ranging from 2.89–3.20 Å. In the fifth Tb site, Tb is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Tb–Se bond distances ranging from 2.85–3.34 Å. In the sixth Tb site, Tb is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Tb–Se bond distances ranging from 2.86–3.18 Å. Cu is bonded in a distorted square co-planar geometry to four Se atoms. There are two shorter (2.76 Å) and two longer (2.77 Å) Cu–Se bond lengths. There are eight inequivalent Se sites. In the first Se site, Se is bonded to six Tb atoms to form distorted SeTb6 octahedra that share corners with ten SeTb6 octahedra, corners with five SeTb5 square pyramids, edges with four SeTb6 octahedra, edges with two equivalent SeTb5 square pyramids, and faces with five SeTb6 octahedra. The corner-sharing octahedra tilt angles range from 16–53°. In the second Se site, Se is bonded to six Tb atoms to form distorted SeTb6 octahedra that share corners with thirteen SeTb6 octahedra, corners with two SeTb5 square pyramids, edges with five SeTb6 octahedra, an edgeedge with one SeTb5 square pyramid, faces with three SeTb6 octahedra, and faces with two SeTb5 square pyramids. The corner-sharing octahedra tilt angles range from 18–52°. In the third Se site, Se is bonded to five Tb atoms to form distorted SeTb5 square pyramids that share corners with twelve SeTb6 octahedra, a cornercorner with one SeTb5 square pyramid, edges with five SeTb6 octahedra, edges with three SeTb5 square pyramids, and faces with two SeTb6 octahedra. The corner-sharing octahedra tilt angles range from 18–85°. In the fourth Se site, Se is bonded to six Tb atoms to form distorted SeTb6 octahedra that share corners with nine SeTb6 octahedra, corners with six SeTb5 square pyramids, edges with four SeTb6 octahedra, edges with two equivalent SeTb5 square pyramids, and faces with five SeTb6 octahedra. The corner-sharing octahedra tilt angles range from 19–49°. In the fifth Se site, Se is bonded to five Tb and one Cu atom to form distorted SeTb5Cu octahedra that share corners with eleven SeTb6 octahedra, corners with four SeTb5 square pyramids, edges with five SeTb6 octahedra, edges with two SeTb5 square pyramids, and faces with three SeTb6 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. In the sixth Se site, Se is bonded to five Tb and one Cu atom to form distorted SeTb5Cu octahedra that share corners with twelve SeTb6 octahedra, corners with three SeTb5 square pyramids, edges with five SeTb6 octahedra, edges with two SeTb5 square pyramids, and faces with three SeTb6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. In the seventh Se site, Se is bonded to six Tb atoms to form distorted SeTb6 octahedra that share corners with ten SeTb6 octahedra, corners with five SeTb5 square pyramids, edges with five SeTb6 octahedra, an edgeedge with one SeTb5 square pyramid, faces with three SeTb6 octahedra, and faces with two SeTb5 square pyramids. The corner-sharing octahedra tilt angles range from 23–50°. In the eighth Se site, Se is bonded to five Tb atoms to form distorted SeTb5 square pyramids that share corners with thirteen SeTb6 octahedra, edges with five SeTb6 octahedra, edges with three SeTb5 square pyramids, and faces with two SeTb6 octahedra. The corner-sharing octahedra tilt angles range from 19–85°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Hf2As3)6 by Materials Project

Ba(Hf2As3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven As+2.78- atoms. There are a spread of Ba–As bond distances ranging from 3.38–3.78 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight As+2.78- atoms. There are a spread of Ba–As bond distances ranging from 3.20–3.90 Å. There are twenty-four inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.59–2.97 Å. In the second Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.53–3.14 Å. In the third Hf4+ site, Hf4+ is bonded to seven As+2.78- atoms to form distorted HfAs7 pentagonal bipyramids that share a cornercorner with one HfAs6 octahedra, a cornercorner with one HfAs6 pentagonal pyramid, and an edgeedge with one HfAs7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of Hf–As bond distances ranging from 2.62–3.02 Å. In the fourth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.56–3.05 Å. In the fifth Hf4+ site, Hf4+ is bonded to five As+2.78- atoms to form HfAs5 square pyramids that share a cornercorner with one HfAs6 octahedra, a cornercorner with one HfAs7 pentagonal bipyramid, a cornercorner with one HfAs6 pentagonal pyramid, and edges with two HfAs5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Hf–As bond distances ranging from 2.57–2.91 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to seven As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.60–3.41 Å. In the seventh Hf4+ site, Hf4+ is bonded in a 5-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.64–3.26 Å. In the eighth Hf4+ site, Hf4+ is bonded to five As+2.78- atoms to form distorted HfAs5 square pyramids that share a cornercorner with one HfAs7 pentagonal bipyramid, a cornercorner with one HfAs5 square pyramid, an edgeedge with one HfAs5 square pyramid, and a faceface with one HfAs6 pentagonal pyramid. There are a spread of Hf–As bond distances ranging from 2.52–2.86 Å. In the ninth Hf4+ site, Hf4+ is bonded to seven As+2.78- atoms to form distorted HfAs7 pentagonal bipyramids that share a cornercorner with one HfAs7 pentagonal bipyramid, edges with two HfAs6 octahedra, an edgeedge with one HfAs7 pentagonal bipyramid, and a faceface with one HfAs6 pentagonal pyramid. There are a spread of Hf–As bond distances ranging from 2.70–2.96 Å. In the tenth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.65–3.28 Å. In the eleventh Hf4+ site, Hf4+ is bonded to six As+2.78- atoms to form distorted HfAs6 octahedra that share corners with two HfAs7 pentagonal bipyramids, an edgeedge with one HfAs6 octahedra, and an edgeedge with one HfAs7 pentagonal bipyramid. There are a spread of Hf–As bond distances ranging from 2.67–3.00 Å. In the twelfth Hf4+ site, Hf4+ is bonded to five As+2.78- atoms to form HfAs5 square pyramids that share a cornercorner with one HfAs6 octahedra, a cornercorner with one HfAs5 square pyramid, an edgeedge with one HfAs6 pentagonal pyramid, and an edgeedge with one HfAs5 square pyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Hf–As bond distances ranging from 2.59–2.82 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to six As+2.78- atoms to form distorted HfAs6 pentagonal pyramids that share an edgeedge with one HfAs6 octahedra and faces with two HfAs7 pentagonal bipyramids. There are a spread of Hf–As bond distances ranging from 2.69–2.92 Å. In the fourteenth Hf4+ site, Hf4+ is bonded in a 5-coordinate geometry to five As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.68–2.74 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to seven As+2.78- atoms to form distorted HfAs7 pentagonal bipyramids that share a cornercorner with one HfAs6 octahedra, a cornercorner with one HfAs7 pentagonal bipyramid, corners with two HfAs5 square pyramids, a faceface with one HfAs6 octahedra, and a faceface with one HfAs6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of Hf–As bond distances ranging from 2.67–2.86 Å. In the sixteenth Hf4+ site, Hf4+ is bonded in a distorted pentagonal planar geometry to five As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.68–2.81 Å. In the seventeenth Hf4+ site, Hf4+ is bonded to six As+2.78- atoms to form HfAs6 octahedra that share corners with two HfAs5 square pyramids, an edgeedge with one HfAs6 octahedra, an edgeedge with one HfAs7 pentagonal bipyramid, an edgeedge with one HfAs6 pentagonal pyramid, and a faceface with one HfAs7 pentagonal bipyramid. There are a spread of Hf–As bond distances ranging from 2.71–2.80 Å. In the eighteenth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to eight As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.60–3.36 Å. In the nineteenth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.58–2.95 Å. In the twentieth Hf4+ site, Hf4+ is bonded in a 5-coordinate geometry to five As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.54–3.16 Å. In the twenty-first Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.64–3.05 Å. In the twenty-second Hf4+ site, Hf4+ is bonded in a 5-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.53–3.55 Å. In the twenty-third Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.56–3.16 Å. In the twenty-fourth Hf4+ site, Hf4+ is bonded to six As+2.78- atoms to form distorted HfAs6 pentagonal pyramids that share a cornercorner with one HfAs7 pentagonal bipyramid, a cornercorner with one HfAs5 square pyramid, an edgeedge with one HfAs5 square pyramid, and a faceface with one HfAs5 square pyramid. There are a spread of Hf–As bond distances ranging from 2.58–2.87 Å. There are thirty-six inequivalent As+2.78- sites. In the first As+2.78- site, As+2.78- is bonded in a distorted pentagonal planar geometry to one Ba2+ and four Hf4+ atoms. In the second As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to one Ba2+ and three Hf4+ atoms. In the third As+2.78- site, As+2.78- is bonded in a 6-coordinate geometry to four Hf4+ and two As+2.78- atoms. There are one shorter (2.54 Å) and one longer (2.57 Å) As–As bond lengths. In the fourth As+2.78- site, As+2.78- is bonded in a 2-coordinate geometry to one Ba2+, two Hf4+, and one As+2.78- atom. The As–As bond length is 2.49 Å. In the fifth As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to one Ba2+ and three Hf4+ atoms. In the sixth As+2.78- site, As+2.78- is bonded in a 3-coordinate geometry to three Hf4+ atoms. In the seventh As+2.78- site, As+2.78- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the eighth As+2.78- site, As+2.78- is bonded in a 3-coordinate geometry to four Hf4+ and one As+2.78- atom. The As–As bond length is 2.61 Å. In the ninth As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to one Ba2+ and three Hf4+ atoms. In the tenth As+2.78- site, As+2.78- is bonded in a 6-coordinate geometry to one Ba2+, four Hf4+, and one As+2.78- atom. In the eleventh As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to one Ba2+ and four Hf4+ atoms. In the twelfth As+2.78- site, As+2.78- is bonded to five Hf4+ atoms to form distorted corner-sharing AsHf5 trigonal bipyramids. In the thirteenth As+2.78- site, As+2.78- is bonded in a 3-coordinate geometry to four Hf4+ atoms. In the fourteenth As+2.78- site, As+2.78- is bonded in a distorted pentagonal planar geometry to five Hf4+ atoms. In the fifteenth As+2.78- site, As+2.78- is bonded to five Hf4+ atoms to form distorted AsHf5 trigonal bipyramids that share a cornercorner with one AsHf5 trigonal bipyramid and an edgeedge with one AsBaHf4 square pyramid. In the sixteenth As+2.78- site, As+2.78- is bonded to one Ba2+ and four Hf4+ atoms to form a mixture of distorted edge and corner-sharing AsBaHf4 square pyramids. In the seventeenth As+2.78- site, As+2.78- is bonded in a 6-coordinate geometry to one Ba2+ and six Hf4+ atoms. In the eighteenth As+2.78- site, As+2.78- is bonded in a 5-coordinate geometry to one Ba2+, three Hf4+, and one As+2.78- atom. The As–As bond length is 2.60 Å. In the nineteenth As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the twentieth As+2.78- site, As+2.78- is bonded in a 5-coordinate geometry to one Ba2+ and four Hf4+ atoms. In the twenty-first As+2.78- site, As+2.78- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the twenty-second As+2.78- site, As+2.78- is bonded in a 1-coordinate geometry to two Hf4+ and one As+2.78- atom. The As–As bond length is 2.66 Å. In the twenty-third As+2.78- site, As+2.78- is bonded to five Hf4+ atoms to form distorted corner-sharing AsHf5 square pyramids. In the twenty-fourth As+2.78- site, As+2.78- is bonded in a 6-coordinate geometry to one Ba2+, four Hf4+, and one As+2.78- atom. In the twenty-fifth As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to three Hf4+ and one As+2.78- atom. In the twenty-sixth As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the twenty-seventh As+2.78- site, As+2.78- is bonded to one Ba2+ and four Hf4+ atoms to form distorted corner-sharing AsBaHf4 square pyramids. In the twenty-eighth As+2.78- site, As+2.78- is bonded in a 2-coordinate geometry to one Ba2+, five Hf4+, and two As+2.78- atoms. The As–As bond length is 2.97 Å. In the twenty-ninth As+2.78- site, As+2.78- is bonded in a 5-coordinate geometry to six Hf4+ atoms. In the thirtieth As+2.78- site, As+2.78- is bonded in a 2-coordinate geometry to three Hf4+ atoms. In the thirty-first As+2.78- site, As+2.78- is bonded in a rectangular see-saw-like geometry to four Hf4+ atoms. In the thirty-second As+2.78- site, As+2.78- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms. In the thirty-third As+2.78- site, As+2.78- is bonded in a 3-coordinate geometry to three Hf4+ and one As+2.78- atom. In the thirty-fourth As+2.78- site, As+2.78- is bonded in a 6-coordinate geometry to four Hf4+ and two As+2.78- atoms. In the thirty-fifth As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the thirty-sixth As+2.78- site, As+2.78- is bonded in a 6-coordinate geometry to one Ba2+ and five Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11Sc7Ti(PO4)12 by Materials Project

Li11Sc7Ti(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.61 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two PO4 tetrahedra and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.22 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.47 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.59 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.26 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.55 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.27 Å. In the eighth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.56 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.77 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.54 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.52 Å. There are seven inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to five O2- atoms to form distorted ScO5 trigonal bipyramids that share a cornercorner with one PO4 tetrahedra and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of Sc–O bond distances ranging from 1.94–2.41 Å. In the second Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Sc–O bond distances ranging from 1.82–2.50 Å. In the third Sc3+ site, Sc3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sc–O bond distances ranging from 2.00–2.38 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.30 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.81–2.63 Å. In the sixth Sc3+ site, Sc3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sc–O bond distances ranging from 1.94–2.58 Å. In the seventh Sc3+ site, Sc3+ is bonded to five O2- atoms to form distorted ScO5 trigonal bipyramids that share corners with two PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.19 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one PO4 tetrahedra, a cornercorner with one ScO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.75–2.20 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra, a cornercorner with one ScO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.50–1.70 Å. In the third P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–2.04 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO5 trigonal bipyramid and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the sixth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.57–1.72 Å. In the eighth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.67 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ScO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.67 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ScO5 trigonal bipyramid and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.68 Å. In the eleventh P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the twelfth P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.56–1.59 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Sc3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the third O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sc3+, one P5+, and one O2- atom. The O–O bond length is 1.50 Å. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sc3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one Sc3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+, one Sc3+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sc3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Sc3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Sc3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sc3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two P5+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sc3+, and one O2- atom. The O–O bond length is 1.52 Å. In the thirty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Sc3+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, one P5+, and one O2- atom. The O–O bond length is 1.50 Å. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sc3+, one P5+, and one O2- atom. The O–O bond length is 1.49 Å. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sc3+, one P5+, and one O2- atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+ and two Sc3+ atoms. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one O2- atom. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, and one O2- atom. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sc3+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na17(WO3)19 by Materials Project

Na17(WO3)19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.83 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.87 Å. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.72–2.87 Å. In the fourth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.84 Å. In the fifth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.87 Å. In the sixth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.84 Å. In the seventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.86 Å. In the eighth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.86 Å. In the ninth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.72–2.85 Å. In the tenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.87 Å. In the eleventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.86 Å. In the twelfth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.86 Å. In the thirteenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.85 Å. In the fourteenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.85 Å. In the fifteenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.83 Å. In the sixteenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.85 Å. In the seventeenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.84 Å. There are nineteen inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of W–O bond distances ranging from 1.94–2.05 Å. In the third W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.91–2.05 Å. In the fourth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.91–2.05 Å. In the fifth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.95–2.06 Å. In the sixth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of W–O bond distances ranging from 1.90–2.05 Å. In the seventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.92–2.05 Å. In the eighth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of W–O bond distances ranging from 1.92–2.06 Å. In the ninth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of W–O bond distances ranging from 1.92–2.05 Å. In the tenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of W–O bond distances ranging from 1.93–2.07 Å. In the eleventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.90–2.04 Å. In the twelfth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of W–O bond distances ranging from 1.91–2.07 Å. In the thirteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the fourteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of W–O bond distances ranging from 1.92–2.04 Å. In the fifteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of W–O bond distances ranging from 1.93–2.03 Å. In the sixteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of W–O bond distances ranging from 1.91–2.05 Å. In the seventeenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of W–O bond distances ranging from 1.93–2.07 Å. In the eighteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.92–2.05 Å. In the nineteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of W–O bond distances ranging from 1.90–2.04 Å. There are fifty-seven inequivalent O sites. In the first O site, O is bonded to four Na and two W atoms to form distorted ONa4W2 octahedra that share corners with twelve ONa4W2 octahedra, corners with ten ONa3W2 square pyramids, edges with three ONa4W2 octahedra, an edgeedge with one ONa3W2 square pyramid, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–62°. In the second O site, O is bonded to four Na and two W atoms to form distorted ONa4W2 octahedra that share corners with thirteen ONa4W2 octahedra, corners with nine ONa3W2 square pyramids, edges with four ONa4W2 octahedra, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 0–62°. In the third O site, O is bonded to three Na and two W atoms to form distorted ONa3W2 square pyramids that share corners with thirteen ONa4W2 octahedra, corners with six ONa3W2 square pyramids, edges with two ONa4W2 octahedra, edges with four ONa3W2 square pyramids, and faces with four ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded to three Na and two W atoms to form distorted ONa3W2 square pyramids that share corners with thirteen ONa4W2 octahedra, corners with six ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with five ONa3W2 square pyramids, and faces with four ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifth O site, O is bonded to three Na and two W atoms to form distorted ONa3W2 square pyramids that share corners with thirteen ONa4W2 octahedra, corners with six ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with five ONa3W2 square pyramids, and faces with four ONa4W2 octahedra. The corner-sharing octahedr

36 MATERIALS SCIENCE↗