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DOE OSTI2020

Materials Data on ErBO3 by Materials Project

ErBO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.68 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.46 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.49 Å. In the fourth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.48 Å. In the fifth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.17–2.51 Å. In the sixth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.57 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.55 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.55 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Er3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Er3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Er3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyBO3 by Materials Project

DyBO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.70 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.49 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.50 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.34–2.50 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.19–2.53 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.58 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.55 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Dy3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Dy3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Dy3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Dy3+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NaYb(PS3)2 by Materials Project

NaYbP2S6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.91–3.03 Å. Yb3+ is bonded to seven S2- atoms to form distorted edge-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.87–2.98 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.95–1.97 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.06 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Yb3+, and one P4+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Yb3+ and one P4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Yb3+, and one P4+ atom. In the fourth S2- site, S2- is bonded to one Na1+, two equivalent Yb3+, and one P4+ atom to form distorted edge-sharing SNaYb2P tetrahedra. In the fifth S2- site, S2- is bonded in a distorted L-shaped geometry to one Yb3+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Yb3+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Cu(GeO3)4 by Materials Project

Tb2Cu(GeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.59 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one Cu2+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one Cu2+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHg by Materials Project

KHg is delta Molybdenum Boride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight Hg atoms. There are a spread of K–Hg bond distances ranging from 3.61–4.08 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven Hg atoms. There are a spread of K–Hg bond distances ranging from 3.65–3.94 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to seven K and two equivalent Hg atoms. There are one shorter (3.08 Å) and one longer (3.11 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 10-coordinate geometry to eight K and two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4SiO4 by Materials Project

Li4SiO4 is Aluminum carbonitride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LiO5 square pyramids, corners with four equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three equivalent LiO5 square pyramids, corners with three LiO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, edges with five LiO5 square pyramids, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three equivalent LiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with five LiO4 tetrahedra, edges with five LiO5 square pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.35 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LiO5 square pyramids, corners with four equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with three LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO5 square pyramids, corners with eight LiO4 tetrahedra, and edges with three LiO5 square pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Si4+ atom to form distorted OLi5Si octahedra that share corners with two equivalent OLi5Si octahedra, corners with six equivalent OLi3Si tetrahedra, and edges with six OLi5Si octahedra. The corner-sharing octahedral tilt angles are 14°. In the second O2- site, O2- is bonded to five Li1+ and one Si4+ atom to form distorted OLi5Si octahedra that share corners with four OLi5Si octahedra, corners with two equivalent OLi3Si tetrahedra, and edges with eight OLi5Si octahedra. The corner-sharing octahedra tilt angles range from 14–29°. In the third O2- site, O2- is bonded to five Li1+ and one Si4+ atom to form distorted OLi5Si octahedra that share corners with two equivalent OLi5Si octahedra, corners with two equivalent OLi3Si tetrahedra, and edges with nine OLi5Si octahedra. The corner-sharing octahedra tilt angles range from 15–29°. In the fourth O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted OLi3Si tetrahedra that share corners with ten OLi5Si octahedra and an edgeedge with one OLi3Si tetrahedra. The corner-sharing octahedra tilt angles range from 57–68°.

36 MATERIALS SCIENCE↗
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Materials Data on P by Materials Project

P is beta Plutonium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six tetraphosphorus molecules. P is bonded in a 3-coordinate geometry to three equivalent P atoms. All P–P bond lengths are 2.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2U3(TeO7)2 by Materials Project

K2U3(TeO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent UO7 pentagonal bipyramids, and edges with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of K–O bond distances ranging from 2.77–2.91 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with four equivalent KO6 octahedra, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of U–O bond distances ranging from 1.84–2.49 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four equivalent KO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of U–O bond distances ranging from 1.86–2.33 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.92 Å) Te–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two U6+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one U6+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U6+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4O7 by Materials Project

Ti4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Ti–O bond distances ranging from 1.87–2.18 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Ti–O bond distances ranging from 1.95–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.50+ atoms to form distorted edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyBO3 by Materials Project

DyBO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.64 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.62 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaEr(PS3)2 by Materials Project

NaEr(PS3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.89–3.16 Å. Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.76–3.14 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.04 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Er3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Er3+ and one P4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Er3+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Er3+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Er3+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Er3+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCu6 by Materials Project

ThCu6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 8-coordinate geometry to nineteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.90–3.41 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to nineteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.91–3.40 Å. There are twelve inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Th and eight Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.25 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Th and eight Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.21 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three Th and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.80 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three Th and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–2.79 Å. In the fifth Cu site, Cu is bonded in a 2-coordinate geometry to four Th and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.69 Å. In the sixth Cu site, Cu is bonded in a 2-coordinate geometry to four Th and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.69 Å. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Th and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.58 Å. In the eighth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Th and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.58 Å. In the ninth Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.71 Å) Cu–Cu bond lengths. In the tenth Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.71 Å) Cu–Cu bond lengths. In the eleventh Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra. In the twelfth Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Cd2Cu(PO4)2 by Materials Project

CuCd2(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.98 Å) Cu–O bond length. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.78 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdBO3 by Materials Project

NdBO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.66 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.69 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2SiSe3 by Materials Project

Tl2SiSe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.82 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.21–4.01 Å. Si4+ is bonded to four Se2- atoms to form edge-sharing SiSe4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.35 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to five Tl1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2GeSe3 by Materials Project

Tl2GeSe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.13–3.82 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.21–4.06 Å. Ge4+ is bonded to four Se2- atoms to form edge-sharing GeSe4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.44 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to five Tl1+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZnP2O7 by Materials Project

BaZnP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.14 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.99–2.37 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 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 and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two equivalent Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4GeO4 by Materials Project

K4GeO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.22 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.19 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with two equivalent KO4 tetrahedra, corners with three equivalent GeO4 tetrahedra, an edgeedge with one GeO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.64–2.86 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, and edges with two equivalent KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.62–2.66 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent KO4 tetrahedra, corners with three equivalent KO5 trigonal bipyramids, and an edgeedge with one KO5 trigonal bipyramid. There is two shorter (1.80 Å) and two longer (1.81 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom. In the third O2- site, O2- is bonded to five K1+ and one Ge4+ atom to form distorted edge-sharing OK5Ge octahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗